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9
.codecov.yml
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coverage:
range: "20...100"
ignore:
- ext/.*
comment:
behavior: once
require_changes: yes

2
.github/FUNDING.yml vendored
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@ -1,2 +0,0 @@
github: [numfocus]
custom: ['https://numfocus.org/donate-to-cantera']

42
.github/ISSUE_TEMPLATE/bug_report.md vendored
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@ -1,42 +0,0 @@
---
name: Bug report
about: Report reproducible software issues so we can improve
title: ''
labels: ''
assignees: ''
---
Please fill in the following information to report a problem with Cantera.
If you have a question about using Cantera, please post it on our
[Google Users' Group](https://groups.google.com/forum/#!forum/cantera-users).
**System information**
- Cantera version: [e.g. 2.4]
- OS: [e.g. Windows 10]
- Python/MATLAB version:
**Expected behavior**
A clear and concise description of what you expected to happen.
**Actual behavior**
A clear and concise description of what the bug is.
**To Reproduce**
Steps to reproduce the behavior:
1. Open '...'
2. Run '....'
3. See error '....'
**Attachments**
If applicable, attach scripts and/or input files to help explain your problem.
Please do *not* attach screenshots of code or terminal output.
**Additional context**
Add any other context about the problem here.

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.github/ISSUE_TEMPLATE/feature_request.md vendored
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@ -1,25 +0,0 @@
---
name: Feature request
about: Suggest a new feature to enhance Cantera's capabilities
title: ''
labels: ''
assignees: ''
---
**Is your feature request related to a problem? Please describe**
A clear and concise description of the problem you're trying to solve.
**Describe the desired solution**
A clear and concise description of a new feature and its application. For
example, "It would be great if Cantera could..."
**Describe alternatives you have considered**
A clear and concise description of any alternative solutions or features you
have considered.
**Additional context**
Add any other context about the feature request here.

17
.github/PULL_REQUEST_TEMPLATE.md vendored
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@ -1,17 +0,0 @@
Thanks for contributing code! Please include a description of your change and
check your PR against the list below (for further questions, refer to the
[contributing guide](https://github.com/Cantera/cantera/blob/master/CONTRIBUTING.md)).
- [ ] There is a clear use-case for this code change
- [ ] The commit message has a short title & references relevant issues
- [ ] Build passes (`scons build` & `scons test`) and unit tests address code coverage
**Please fill in the issue number this pull request is fixing**
Fixes #
**Changes proposed in this pull request**
-
-
-

38
.github/SUPPORT.md vendored
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# How to get support
> This project has a [Code of Conduct](https://github.com/Cantera/cantera/blob/master/CODE_OF_CONDUCT.md).
> By interacting with this repository, organisation, or community you agree to
> abide by its terms.
For **help**, **support** and **questions** please create a post on the
**[Cantera Users' Group](https://groups.google.com/group/cantera-users)**.
Any discussion of Cantera functionality such as how to use certain function
calls, syntax problems, input files, etc. should be directed to the Users' Group.
Further, the **[Cantera Gitter Chat](https://gitter.im/Cantera/Lobby)** is an
infrequently monitored chat room that can be used to discuss tangentially-related
topics such as how to model the underlying physics of a problem, share cool
applications that you have developed, etc.
Please **_do not_** raise an issue on GitHub unless it is a bug report or a
feature request. Issues that do not fall into these categories will be closed.
If you're not sure, please make a post on the
[Users' Group](https://groups.google.com/group/cantera-users) and someone will
be able to help you out.
## Documentation
The [documentation](https://cantera.org/documentation)
offers a number of starting points:
- [Python tutorial](https://cantera.org/tutorials/python-tutorial.html)
- [Application Examples in Python (Jupyter)](https://github.com/Cantera/cantera-jupyter#cantera-jupyter)
- [A guide to Cantera's input file format](https://cantera.org/tutorials/input-files.html)
- [Information about the Cantera community](https://cantera.org/community.html)
Documentation for the [development version of
Cantera](https://cantera.org/documentation/dev-docs.html) is also available.
## Contributions
See [`CONTRIBUTING.md`](https://github.com/Cantera/cantera/blob/master/CONTRIBUTING.md) on how to contribute.

19
.gitignore vendored
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@ -1,6 +1,4 @@
doc/ctdeploy_key
*~
*#
*.o
*.so
*.os
@ -9,11 +7,7 @@ doc/ctdeploy_key
*.exe.manifest
build/
test/work/
interfaces/cython/cantera/_cantera.h
include/cantera/base/config.h
include/cantera/base/config.h.build
include/cantera/base/system.h.gch
include/cantera/ext/
interfaces/matlab/ctpath.m
interfaces/matlab/Contents.m
stage/
@ -39,14 +33,9 @@ config.log
.settings
*.gcda
*.gcno
*.gch
coverage/
coverage.info
doc/sphinx/matlab/data.rst
doc/sphinx/matlab/importing.rst
doc/sphinx/matlab/kinetics.rst
doc/sphinx/matlab/one-dim.rst
doc/sphinx/matlab/thermodynamics.rst
doc/sphinx/matlab/transport.rst
doc/sphinx/matlab/utilities.rst
doc/sphinx/matlab/zero-dim.rst
doc/sphinx/cython/examples
doc/sphinx/matlab/examples/
doc/sphinx/matlab/tutorials/
doc/sphinx/matlab/code-docs/

15
.gitmodules vendored
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@ -1,15 +0,0 @@
[submodule "ext/fmt"]
path = ext/fmt
url = https://github.com/fmtlib/fmt.git
[submodule "ext/googletest"]
path = ext/googletest
url = https://github.com/google/googletest.git
[submodule "ext/sundials"]
path = ext/sundials
url = https://github.com/Cantera/sundials-mirror
[submodule "ext/eigen"]
path = ext/eigen
url = https://github.com/eigenteam/eigen-git-mirror
[submodule "ext/yaml-cpp"]
path = ext/yaml-cpp
url = https://github.com/jbeder/yaml-cpp.git

90
.travis.yml
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language: cpp
sudo: false
dist: xenial
os:
- linux
- osx
addons:
apt:
packages:
- python3-pip
- python3-dev
- python3-numpy
- python3-setuptools
- scons
- gfortran
- libsundials-serial-dev
- liblapack-dev
- libblas-dev
- libboost-dev
- doxygen
- graphviz
ssh_known_hosts:
- cantera.org
env:
global:
secure: "IqQ4IVKzZbMCIVrD6t3YQDi3mEiswhTWo3AAKg2CrA+CETads/I9d0g68krKCA2xue0zm9pFVWbs5MT2F6Yq2PNsdvoN3ZMHrpXTN2ZJ7pgukgVwNuBe7B/tm6xBzSbZ4KPIanWCu3TNXsZp9EPG1rdhagAZZ+TeDYdIUKAITjYOVIiiAsqiLllsE9cAq3jkiu/JAxB0tzicxERi1RtnMfL/1d9fupP+yrExwIYo+hhAwWwghdiKzh551sowpbVFVxuOtTJfpC+vh1a/kLo/VTr4DDe6Bdkubc7beU8WZiZNVVbNoydy/qYkKuOzmXu9Llo9flMzJKswR7Szxi8nhD2zc+3pOYxJilWPYtrG4WrJr3WFTU3xZg5KsLwNpCane1uAsrj/NNtMagp+Wj1yOBMDMmHF5GAyCVEgSqY2PLISaEPOPCJV4VihaHyie1hM/A5YlD2VwkkKJTjMIP2VpaLVo9Sr3jXUIhtp/wLNleSWENX7etFjVqhwX1ldhz6+gVrn/H6oS2LwHQwlAseE9O6eqAB5ia+9duYDt7JS5F1P8QMYhz1gaJGXKWBnCEur5XHoGhZ75nyNnpmLjDOHKk5NmQQNL6ltUqg3fX7EWOjzxHlymdZ/4lg5AESj/+nBAhJJcAYRn9hHti7JLMjF6Qk/Kf3pJ6qVBHETY2KivH8="
before_script: |
echo TRAVIS_OS_NAME: $TRAVIS_OS_NAME
if [[ "$TRAVIS_OS_NAME" == "osx" ]]; then
export CONDA_ARCH="${TRAVIS_OS_NAME}_${BUILD_ARCH}"
curl https://repo.continuum.io/miniconda/Miniconda3-latest-MacOSX-x86_64.sh -o miniconda.sh;
bash miniconda.sh -b -p $HOME/miniconda
source $HOME/miniconda/etc/profile.d/conda.sh && conda activate
conda config --set always_yes yes --set changeps1 no
conda install -q numpy cython scons boost ruamel_yaml
conda install -q -c conda-forge openmp
else
pip3 install --user --upgrade pip
pip3 install --user --upgrade setuptools wheel
pip3 install --user cython
pip3 install --user ruamel.yaml==0.15.94 # Need a version compatible with Python 3.4
# Install packages for the documentation
pip3 install --user sphinx sphinxcontrib-matlabdomain sphinxcontrib-doxylink
pip3 install --user https://github.com/hagenw/sphinxcontrib-katex/archive/master.tar.gz
fi
rm -f cantera.conf
script: |
set -e
if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then
scons build -j2 python_cmd=/usr/bin/python3 VERBOSE=y python_package=full blas_lapack_libs=lapack,blas optimize=n coverage=y
scons test
scons samples
scons build sphinx_docs=y doxygen_docs=y sphinx_cmd="/usr/bin/python3 `which sphinx-build`"
if [[ "${TRAVIS_PULL_REQUEST}" == "false" ]] && [[ "${TRAVIS_BRANCH}" == "master" ]] && [[ "${TRAVIS_REPO_SLUG}" == "Cantera/cantera" ]]; then
cd build
find docs -type f | grep -v /xml/ | grep -v .map$ | grep -v .md5$ | tar cjvf docs/dev-docs.tar.bz2 --files-from - >/dev/null
cd -
openssl aes-256-cbc -k "${ctdeploy_pass}" -in ./doc/ctdeploy_key.enc -out ./doc/ctdeploy_key -d
chmod 0600 ./doc/ctdeploy_key
RSYNC_OPTIONS=(
-avzP
--checksum
--rsh='ssh -i ./doc/ctdeploy_key'
--exclude='*.map'
--exclude='*.md5'
--exclude='/doxygen/xml'
--delete
--delete-excluded
)
RSYNC_USER="ctdeploy"
RSYNC_SERVER="cantera.org"
RSYNC_DEST="cantera/documentation/dev"
DOCS_OUTPUT_DIR="./build/docs/"
rsync "${RSYNC_OPTIONS[@]}" "${DOCS_OUTPUT_DIR}" ${RSYNC_USER}@${RSYNC_SERVER}:${RSYNC_DEST}
else
echo "Skipping documentation upload from source other than Cantera/cantera:master"
fi
else
scons build -j2 python_cmd=python3 VERBOSE=y python_package=full blas_lapack_libs=lapack,blas optimize=n coverage=y extra_inc_dirs=$CONDA_PREFIX/include extra_lib_dirs=$CONDA_PREFIX/lib
scons test
scons samples
fi
after_success: |
if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then
bash <(curl -s https://codecov.io/bash)
fi

54
AUTHORS
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@ -1,45 +1,17 @@
Cantera was originally developed by Dave Goodwin, with its first public release
in 2001. Since then, many people have contributed to Cantera. Below is a
partial, alphabetical list of developers and contributors to Cantera over the
years. If you've been left off, please report the omission on the Github issue
tracker.
Cantera developers:
Dave Goodwin
Harry Moffat
Raymond Speth
Contributors:
Emil Atz
Philip Berndt
Wolfgang Bessler, Offenburg University of Applied Science
Tilman Bremer
Victor Brunini, Sandia National Laboratory
Bang-Shiuh Chen, Purdue University
Ryan Crisanti
Nicholas Curtis
Steven DeCaluwe, Colorado School of Mines
Vishesh Devgan
Thomas Fiala, Technische Universität München
Victor Brunini
Steven Decaluwe
Thomas Fiala
David Fronczek
@g3bk47
Matteo Giani
Dave Goodwin, California Institute of Technology
John Hewson, Sandia National Laboratory
Trevor Hickey
Yuanjie Jiang
Jon Kristofer
Kyle Linevitch, Jr.
Christopher Leuth
Nicholas Malaya, University of Texas at Austin
Thanasis Mattas, Aristotle University of Thessaloniki
Evan McCorkle
Ivan Mitrichev, Mendeleev University of Chemical Technology of Russia
Harry Moffat, Sandia National Laboratory
Christopher Neal
Kyle Niemeyer, Oregon State University
Paul Northrop
John Hewson
Nicholas Malaya
Andreas Rücker
Jeff Santner
Satyam Saxena
Ingmar Schoegl, Louisiana State University
Santosh Shanbhogue, Massachusetts Institute of Technology
David Sondak
Raymond Speth, Massachusetts Institute of Technology
Sergey Torokhov
Bryan Weber, University of Connecticut
Armin Wehrfritz
Bryan Weber

74
CODE_OF_CONDUCT.md
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@ -1,74 +0,0 @@
# Cantera Code of Conduct
## Our Pledge
In the interest of fostering an open and welcoming environment, we as
contributors and maintainers commit to making participation in our project and
our community a harassment-free experience for everyone, regardless of age, body
size, disability, ethnicity, gender identity and expression, level of experience,
nationality, personal appearance, race, religion, or sexual identity and
orientation.
## Our Standards
Examples of behavior that contributes to creating a positive environment
include:
* Using welcoming and inclusive language
* Being respectful of differing viewpoints and experiences
* Gracefully accepting constructive criticism
* Focusing on what is best for the community
* Showing empathy towards other community members
Examples of unacceptable behavior by participants include:
* The use of sexualized language or imagery and unwelcome sexual attention or
advances
* Trolling, insulting/derogatory comments, and personal or political attacks
* Public or private harassment
* Publishing others' private information, such as a physical or electronic
address, without explicit permission
* Other conduct which could reasonably be considered inappropriate in a
professional setting
## Our Responsibilities
Project maintainers are responsible for clarifying the standards of acceptable
behavior and are expected to take appropriate and fair corrective action in
response to any instances of unacceptable behavior.
Project maintainers have the right and responsibility to remove, edit, or
reject comments, commits, code, wiki edits, issues, and other contributions
that are not aligned to this Code of Conduct, or to ban temporarily or
permanently any contributor for other behaviors that they deem inappropriate,
threatening, offensive, or harmful.
## Scope
This Code of Conduct applies both within project spaces and in public spaces
when an individual is representing the project or its community. Examples of
representing a project or community include using an official project e-mail
address, posting via an official social media account, or acting as an appointed
representative at an online or offline event. Representation of a project may be
further defined and clarified by project maintainers.
## Enforcement
Instances of abusive, harassing, or otherwise unacceptable behavior may be
reported by contacting the project team at conduct@cantera.org. All
complaints will be reviewed and investigated and will result in a response that
is deemed necessary and appropriate to the circumstances. The project team is
obligated to maintain confidentiality with regard to the reporter of an incident.
Further details of specific enforcement policies may be posted separately.
Project maintainers who do not follow or enforce the Code of Conduct in good
faith may face temporary or permanent repercussions as determined by other
members of the project's leadership.
## Attribution
This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 1.4,
available at [http://contributor-covenant.org/version/1/4][version]
[homepage]: http://contributor-covenant.org
[version]: http://contributor-covenant.org/version/1/4/

93
CONTRIBUTING.md
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# Contributing to Cantera
* For significant changes, consider starting a discussion on the Cantera
Users' Group to plan your modifications so that they can be implemented
efficiently and in a way that doesn't conflict with any other planned
future development
* Fork the `Cantera/cantera` repository on Github
* Clone your new repository or add it as a remote to an existing repository
* Check out the existing `master` branch, then start a new feature branch for
your work
* When making changes, write code that is consistent with the surrounding code
(see the [style guidelines](#style-guidelines) below)
* Add tests for any new features that you are implementing to either the
GoogleTest-based test suite or the Python test suite.
* Add examples that highlight new capabilities, or update existing
examples to make use of new features.
* As you make changes, commit them to your feature branch
* Configure Git with your name and e-mail address before making any commits
* Use descriptive commit messages (summary line of no more than 72 characters,
followed by a blank line and a more detailed summary, if any)
* Make related changes in a single commit, and unrelated changes in separate
commits
* Make sure that your commits do not include any undesired files, e.g., files
produced as part of the build process or other temporary files.
* Use Git's history-rewriting features (i.e., `git rebase -i`; see
https://help.github.com/articles/about-git-rebase/) to organize your commits
and squash "fixup" commits and reversions.
* Do not merge your branch with `master`. If needed, you should rebase your branch
onto the most recent `HEAD` commit of `master`.
* Periodically run the test suite (`scons test`) to make sure that your
changes are not causing any test failures.
* Submit a Pull Request on Github. Check the results of the continuous-
integration tests run using Travis and AppVeyor and resolve any issues that
arise.
* Additional discussion of good Git & Github workflow is provided at
http://matplotlib.org/devel/gitwash/development_workflow.html and
https://docs.scipy.org/doc/numpy-1.15.0/dev/gitwash/development_workflow.html
* Cantera is licensed under a [BSD
license](https://github.com/Cantera/cantera/blob/master/License.txt) which
allows others to freely modify the code, and if your Pull Request is accepted,
then that code will be release under this license as well. The copyright for
Cantera is held collectively by the contributors. If you have made a
significant contribution, please add your name to the `AUTHORS` file.
# Style Guidelines
* Try to follow the style of surrounding code, and use variable names that
follow existing patterns. Pay attention to indentation and spacing.
* Configure your editor to use 4 spaces per indentation level, and **never to
use tabs**.
* Avoid introducing trailing whitespace
* Limit line lengths to 80 characters when possible
* Write comments to explain non-obvious operations
## C++
* All classes, member variables, and methods should have Doxygen-style comments
(e.g., comment lines starting with `//!` or comment blocks starting with `/*!`)
* Avoid defining non-trivial functions in header files
* Header files should include an 'include guard'
* Protected and private member variable names are generally prefixed with
`m_`. For most classes, member variables should not be public.
* Class names use `InitialCapsNames`
* Methods use `camelCaseNames`
* Do not indent the contents of namespaces
* Code may make use of most C++11 features, with the exceptions of delegating
constructors, inheriting constructors, and non-static data member
initializers. These limitations are needed to keep the minimum required
compiler versions at GCC 4.6, Clang 3.1, Visual Studio 2013 and Intel 14.0.
* Avoid manual memory management (i.e. `new` and `delete`), preferring to use
standard library containers, as well as `std::unique_ptr` and
`std::shared_ptr` when dynamic allocation is required.
* Portions of Boost which are "header only" may be used. If possible, include
Boost header files only within .cpp files rather than other header files to
avoid unnecessary increases in compilation time. Boost should not be added
to the public interface unless its existence and use is optional. This keeps
the number of dependencies low for users of Cantera. In these cases,
`CANTERA_API_NO_BOOST` should be used to conditionally remove Boost dependencies.
* While Cantera does not specifically follow these rules, the following style
guides are useful references for possible style choices and the rationales behind them.
* The Google C++ Style Guide: https://google.github.io/styleguide/cppguide.html
* http://geosoft.no/development/cppstyle.html
* For any new code, do *not* use the `doublereal` and `integer` typedefs for the
basic types `double` and `int`, but also do not go out of your way to change
uses of these in otherwise unmodified code.
## Python
* Style generally follows PEP8 (https://www.python.org/dev/peps/pep-0008/)
* Code in `.py` and `.pyx` files needs to be written to work with Python 3
* The minimum Python version that Cantera supports is Python 3.4, so code should only use features added in Python 3.4 or earlier
* Code in `ctml_writer.py` and `ck2cti.py` needs to be written to work with both Python 2 and Python 3
* Code in the Python examples should be written for Python 3

3
INSTALL
View file

@ -18,4 +18,5 @@ shown by running `scons` with no other arguments.
Detailed Instructions
---------------------
See the instructions available at [online](https://cantera.org/install/index.html)
See the file `doc/sphinx/compiling.rst` or the HTML instructions
available at http://cantera.github.com/docs/sphinx/html/compiling.html.

10
License.txt
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@ -2,13 +2,10 @@
Copyright (c) 2001-2009, California Institute of Technology
All rights reserved.
Copyright (c) 2009 Sandia Corporation. Under the terms of
Contract AC04-94AL85000 with Sandia Corporation, the U.S. Government
Copyright (c) 2009 Sandia Corporation. Under the terms of
Contract AC04-94AL85000 with Sandia Corporation, the U.S. Government
retains certain rights in this software.
Copyright (c) 2011-2018, Cantera Developers.
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are
met:
@ -21,7 +18,7 @@ met:
documentation and/or other materials provided with the distribution.
- Neither the name of the California Institute of Technology, Sandia
Corporation nor the names of other contributors may be used to
Corporation nor the names of other contributors may be used to
endorse or promote products derived from this software without
specific prior written permission.
@ -36,3 +33,4 @@ DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

179
README.rst
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@ -1,174 +1,53 @@
.. Cantera
|cantera|
*******
CANTERA
*******
|doi| |codecov| |travisci| |appveyor| |release|
Version 2.2.0b1 (development)
What is Cantera?
================
Cantera is an open-source collection of object-oriented software tools for
problems involving chemical kinetics, thermodynamics, and transport processes.
Among other things, it can be used to:
* Evaluate thermodynamic and transport properties of mixtures
* Compute chemical equilibrium
* Evaluate species chemical production rates
* Conduct kinetics simulations with large reaction mechanisms
* Simulate one-dimensional flames
* Conduct reaction path analysis
* Create process simulations using networks of stirred reactors
* Model non-ideal fluids
Cantera can be used from Python and Matlab, or in applications written in C++
and Fortran 90. A number of `examples of Cantera's capabilities
<https://github.com/Cantera/cantera-jupyter>`_ are available in the form of
Jupyter notebooks. These examples can be tried interactively, in the cloud by
using the following MyBinder link:
.. image:: https://mybinder.org/badge.svg
:target: https://mybinder.org/repo/cantera/cantera-jupyter
Installation
============
`Installation instructions for the current release of Cantera
<https://cantera.org/install/index.html>`_ are available from the main `Cantera
documentation site <https://cantera.org>`_. Installers are provided for Windows
(MSI packages), macOS (through Homebrew), and Ubuntu. Anaconda packages
containing the Cantera Python module are also available for Windows, macOS, and
Linux.
.. image:: https://anaconda.org/cantera/cantera/badges/installer/conda.svg
:target: https://anaconda.org/Cantera/cantera
For other platforms, or for users wishing to install a development version of
Cantera, `compilation instructions <https://cantera.org/install/index.html>`_
are also available.
Documentation
=============
The `documentation <https://cantera.org/documentation>`_
offers a number of starting points:
- `Python tutorial
<https://cantera.org/tutorials/python-tutorial.html>`_
- `Application Examples in Python
<https://github.com/Cantera/cantera-jupyter#cantera-jupyter>`_
- `A guide to Cantera's input file format
<https://cantera.org/tutorials/input-files.html>`_
- `Information about the Cantera community
<https://cantera.org/community.html>`_
`Documentation for the development version of Cantera
<https://cantera.org/documentation/dev-docs.html>`_ is also available.
Code of Conduct
===============
.. image:: https://img.shields.io/badge/code%20of%20conduct-contributor%20covenant-green.svg?style=flat-square
:alt: conduct
:target: https://www.contributor-covenant.org/version/1/4/code-of-conduct.html
In order to have a more open and welcoming community, Cantera adheres to a
`code of conduct <CODE_OF_CONDUCT.md>`_ adapted from the `Contributor Covenent
code of conduct <https://contributor-covenant.org/>`_.
Please adhere to this code of conduct in any interactions you have in the
Cantera community. It is strictly enforced on all official Cantera
repositories, websites, users' group, and other resources. If you encounter
someone violating these terms, please `contact the code of conduct team
<mailto:conduct@cantera.org>`_ (`@speth <https://github.com/speth>`_,
`@bryanwweber <https://github.com/bryanwweber>`_, and `@kyleniemeyer
<https://github.com/kyleniemeyer>`_) and we will address it as soon as
possible.
Development Site
================
The current development version is 2.5.0a3. The current stable version is
2.4.0. The `latest Cantera source code <https://github.com/Cantera/cantera>`_,
the `issue tracker <https://github.com/Cantera/cantera/issues>`_ for bugs and
enhancement requests, `downloads of Cantera releases and binary installers
<https://github.com/Cantera/cantera/releases>`_ , and the `Cantera wiki
<https://github.com/Cantera/cantera/wiki>`_ can all be found on Github.
Users' Group
============
The `Cantera Users' Group <https://groups.google.com/group/cantera-users>`_ is a
message board / mailing list for discussions amongst Cantera users.
Cantera Gitter Chat
License Information
===================
.. image:: https://badges.gitter.im/org.png
:target: https://gitter.im/Cantera/Lobby
See the file "License.txt" for information on the terms & conditions for usage,
and a DISCLAIMER OF ALL WARRANTIES.
All trademarks referenced herein are property of their respective holders.
The `Cantera Gitter Chat <https://gitter.im/Cantera/Lobby>`_ is a public chat
client that is linked to users' Github account. The developers do not closely
monitor the discussion, so *any* discussion at all of Cantera functionality
such as how to use certain function calls, syntax problems, input files, etc.
should be directed the User's Group. All conversations in the Gitter room will
be covered under the Cantera Code of Conduct, so please be nice.
Web Resources
=============
The chat room is a place to strengthen and develop the Cantera community,
discuss tangentially-related topics such as how to model the underlying physics
of a problem , share cool applications you’ve developed, etc.
1. *The Cantera Github site*
Summary:
https://github.com/Cantera/cantera
“How do I perform this Cantera function call?” --> User's Group
This site contains the Cantera source code, the issue tracker for bugs and
enhancement requests, downloads of Cantera releases and binary installers,
and the Cantera wiki.
"What do I do with the variables that a Cantera function call returns?” -->
Chat
2. *The Cantera SourceForge site*
http://sourceforge.net/projects/cantera
Continuous Integration Status
=============================
Alternative download location for Cantera releases and binary installers.
============== ============ ===================
Platform Site Status
============== ============ ===================
Linux & OS X Travis CI |travisci|
Windows x64 Appveyor |appveyor|
============== ============ ===================
3. *Cantera Documentation*
http://cantera.github.com/docs/sphinx/html/index.html
NumFOCUS
========
This site contains documentation for the current stable version of Cantera.
Cantera is a fiscally-sponsored project of `NumFOCUS <https://numfocus.org>`__,
a non-profit dedicated to supporting the open source scientific computing
community. Please consider `making a donation
<https://numfocus.salsalabs.org/donate-to-cantera/index.html>`__ to support the
development of Cantera through NumFOCUS.
http://cantera.github.com/dev-docs/sphinx/html/index.html
.. image:: https://img.shields.io/badge/powered%20by-NumFOCUS-orange.svg?style=flat&colorA=E1523D&colorB=007D8A
:target: https://numfocus.salsalabs.org/donate-to-cantera/index.html
:alt: Powered by NumFOCUS
This site contains documentation for the development version of Cantera.
.. |cantera| image:: https://cantera.org/assets/img/cantera-logo.png
:target: https://cantera.org
:alt: cantera logo
:width: 675px
:align: middle
4. *The Cantera Users' Group*
.. |travisci| image:: https://travis-ci.org/Cantera/cantera.svg?branch=master
:target: https://travis-ci.org/Cantera/cantera
http://groups.google.com/group/cantera-users
.. |appveyor| image:: https://ci.appveyor.com/api/projects/status/auhd35qn9cdmkpoj?svg=true
:target: https://ci.appveyor.com/project/Cantera/cantera
This site has a message board for discussions amongst Cantera users.
.. |doi| image:: https://zenodo.org/badge/DOI/10.5281/zenodo.170284.svg
:target: https://doi.org/10.5281/zenodo.1174508
5. *The Cantera Developers Group*
.. |codecov| image:: https://img.shields.io/codecov/c/github/Cantera/cantera/master.svg
:target: https://codecov.io/gh/Cantera/cantera?branch=master
http://groups.google.com/group/cantera-dev
.. |release| image:: https://img.shields.io/github/release/cantera/cantera.svg
:target: https://github.com/Cantera/cantera/releases
:alt: GitHub release
Limited access site where developers can discuss development ideas.

1592
SConstruct
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File diff suppressed because it is too large Load diff

27
appveyor.yml
View file

@ -1,27 +0,0 @@
version: 1.0.{build}
install:
- ps: |
C:\Python37-x64\python.exe -m pip install --no-cache-dir --upgrade pip
C:\Python37-x64\python.exe -m pip install --upgrade setuptools
C:\Python37-x64\python.exe -m pip install --upgrade --no-warn-script-location wheel
C:\Python37-x64\Scripts\pip.exe install scons==3.0.1
C:\Python37-x64\Scripts\pip.exe install --no-cache-dir --no-warn-script-location numpy
C:\Python37-x64\Scripts\pip.exe install --no-warn-script-location cython
C:\Python37-x64\Scripts\pip.exe install pypiwin32
C:\Python37-x64\Scripts\pip.exe install ruamel.yaml
build_script:
- cmd: C:\Python37-x64\Scripts\scons build -j2 boost_inc_dir=C:\Libraries\boost_1_62_0 debug=n VERBOSE=y python_package=full
- cmd: C:\Python37-x64\Scripts\scons samples
test_script:
- ps: |
C:\Python37-x64\Scripts\scons test
$sconsstatus = $lastexitcode
$wc = New-Object 'System.Net.WebClient'
$wc.UploadFile("https://ci.appveyor.com/api/testresults/junit/$($env:APPVEYOR_JOB_ID)", (Resolve-Path .\test\work\gtest-general.xml))
$wc.UploadFile("https://ci.appveyor.com/api/testresults/junit/$($env:APPVEYOR_JOB_ID)", (Resolve-Path .\test\work\gtest-thermo.xml))
$wc.UploadFile("https://ci.appveyor.com/api/testresults/junit/$($env:APPVEYOR_JOB_ID)", (Resolve-Path .\test\work\gtest-equil.xml))
$wc.UploadFile("https://ci.appveyor.com/api/testresults/junit/$($env:APPVEYOR_JOB_ID)", (Resolve-Path .\test\work\gtest-kinetics.xml))
$wc.UploadFile("https://ci.appveyor.com/api/testresults/junit/$($env:APPVEYOR_JOB_ID)", (Resolve-Path .\test\work\gtest-transport.xml))
if ( $sconsstatus ) { exit $sconsstatus }

20
bin/exp3to2.sh Executable file
View file

@ -0,0 +1,20 @@
#/bin/sh
#
# This sed script replaces 3 character exponents
# starting with 0 with 2 characters
# e-0xx -> e-xx
# e0xx -> exx
# E-0xx -> E-xx
# E0xx -> Exx
# where
# x is a digit
#
# It takes one argument, the file to be operated on.
# And, it writes to standard out. It may be used to do a
# replacement in place.
#
cp $1 .exp.txt
cat .exp.txt | sed 's/\([eE]-\)\(0\)\([0-9][0-9]\)/\1\3/g' | \
sed 's/\([eE]\)\(0\)\([0-9][0-9]\)/\1\3/g' | \
sed 's/\([eE]+\)\(0\)\([0-9][0-9]\)/\1\3/g'
rm .exp.txt

36
data/inputs/air.cti
View file

@ -19,16 +19,16 @@ ideal_gas(name = "air",
#-------------------------------------------------------------------------------
# Species data
# Species data
#-------------------------------------------------------------------------------
species(name = "O",
atoms = " O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03,
NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03,
6.643063960E-06, -6.128066240E-09, 2.112659710E-12,
2.912225920E+04, 2.051933460E+00] ),
NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05,
NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05,
4.194845890E-08, -1.001777990E-11, 1.228336910E-15,
2.921757910E+04, 4.784338640E+00] )
),
@ -42,10 +42,10 @@ species(name = "O",
species(name = "O2",
atoms = " O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
9.847302010E-06, -9.681295090E-09, 3.243728370E-12,
-1.063943560E+03, 3.657675730E+00] ),
NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
-7.579666690E-07, 2.094705550E-10, -2.167177940E-14,
-1.088457720E+03, 5.453231290E+00] )
),
@ -61,10 +61,10 @@ species(name = "O2",
species(name = "N",
atoms = " N:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
5.610463700E+04, 4.193908700E+00] ),
NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04,
NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04,
-1.190236900E-07, 3.022624500E-11, -2.036098200E-15,
5.613377300E+04, 4.649609600E+00] )
),
@ -78,10 +78,10 @@ species(name = "N",
species(name = "NO",
atoms = " N:1 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03,
NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03,
1.104102200E-05, -9.336135400E-09, 2.803577000E-12,
9.844623000E+03, 2.280846400E+00] ),
NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03,
NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03,
-4.291704800E-07, 6.945766900E-11, -4.033609900E-15,
9.920974600E+03, 6.369302700E+00] )
),
@ -97,10 +97,10 @@ species(name = "NO",
species(name = "NO2",
atoms = " N:1 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03,
NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03,
1.665781200E-05, -2.047542600E-08, 7.835056400E-12,
2.896617900E+03, 6.311991700E+00] ),
NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03,
NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03,
-8.280690600E-07, 1.574751000E-10, -1.051089500E-14,
2.316498300E+03, -1.174169500E-01] )
),
@ -115,10 +115,10 @@ species(name = "NO2",
species(name = "N2O",
atoms = " N:2 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02,
NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02,
-1.367131900E-05, 9.681980600E-09, -2.930718200E-12,
8.741774400E+03, 1.075799200E+01] ),
NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03,
NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03,
-9.585087400E-07, 1.600071200E-10, -9.775230300E-15,
8.073404800E+03, -2.201720700E+00] )
),
@ -133,10 +133,10 @@ species(name = "N2O",
species(name = "N2",
atoms = " N:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03,
NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03,
-3.963222000E-06, 5.641515000E-09, -2.444854000E-12,
-1.020899900E+03, 3.950372000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03,
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03,
-5.684760000E-07, 1.009703800E-10, -6.753351000E-15,
-9.227977000E+02, 5.980528000E+00] )
),
@ -152,10 +152,10 @@ species(name = "N2",
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] )
),
@ -169,7 +169,7 @@ species(name = "AR",
#-------------------------------------------------------------------------------
# Reaction data
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1

35
data/inputs/air.inp
View file

@ -4,41 +4,6 @@ END
SPECIES
O O2 N NO NO2 N2O N2 AR
END
THERMO ALL
300.000 1000.000 5000.000
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
N L 6/88N 1 0 0 0G 200.000 6000.000 1000.000 1
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
NO RUS 78N 1O 1 0 0G 200.000 6000.000 1000.000 1
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 1000.000 1
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
N2O L 7/88N 2O 1 0 0G 200.000 6000.000 1000.000 1
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
N2 121286N 2 G 300.000 5000.000 1000.000 1
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
AR 120186AR 1 G 300.000 5000.000 1000.000 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
END
REACTIONS
2O+M<=>O2+M 1.200E+17 -1.000 .00
AR/.83/

6
data/inputs/airNASA9.cti
View file

@ -7,7 +7,7 @@ units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
ideal_gas(name = "airNASA9",
elements = " O N E ",
species = """ N2 O2 NO N O N2+ O2+ NO+ N+ O+
species = """ N2 O2 NO N O N2+ O2+ NO+ N+ O+
e- """,
reactions = "all",
initial_state = state(temperature = 300.0,
@ -16,7 +16,7 @@ ideal_gas(name = "airNASA9",
#-------------------------------------------------------------------------------
# Species data
# Species data
#-------------------------------------------------------------------------------
species(name = "N2",
@ -198,5 +198,5 @@ species(name = "e-",
#-------------------------------------------------------------------------------
# Reaction data
# Reaction data
#-------------------------------------------------------------------------------

317
data/inputs/airNASA9.xml Normal file
View file

@ -0,0 +1,317 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase airNASA9 -->
<phase dim="3" id="airNASA9">
<elementArray datasrc="elements.xml">O N E </elementArray>
<speciesArray datasrc="#species_data">
N2 O2 NO N O N2+ O2+ NO+ N+ O+
e- </speciesArray>
<reactionArray datasrc="#reaction_data"/>
<state>
<temperature units="K">300.0</temperature>
<pressure units="Pa">101325.0</pressure>
</state>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="None"/>
</phase>
<!-- species definitions -->
<speciesData id="species_data">
<!-- species N2 -->
<species name="N2">
<atomArray>N:2 </atomArray>
<note>Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. </note>
<thermo>
<NASA9 Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="9">
2.210371497E+04, -3.818461820E+02, 6.082738360E+00, -8.530914410E-03,
1.384646189E-05, -9.625793620E-09, 2.519705809E-12, 7.108460860E+02,
-1.076003744E+01</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
5.877124060E+05, -2.239249073E+03, 6.066949220E+00, -6.139685500E-04,
1.491806679E-07, -1.923105485E-11, 1.061954386E-15, 1.283210415E+04,
-1.586640027E+01</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
8.310139160E+08, -6.420733540E+05, 2.020264635E+02, -3.065092046E-02,
2.486903333E-06, -9.705954110E-11, 1.437538881E-15, 4.938707040E+06,
-1.672099740E+03</floatArray>
</NASA9>
</thermo>
</species>
<!-- species O2 -->
<species name="O2">
<atomArray>O:2 </atomArray>
<note>Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. </note>
<thermo>
<NASA9 Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-3.425563420E+04, 4.847000970E+02, 1.119010961E+00, 4.293889240E-03,
-6.836300520E-07, -2.023372700E-09, 1.039040018E-12, -3.391454870E+03,
1.849699470E+01</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-1.037939022E+06, 2.344830282E+03, 1.819732036E+00, 1.267847582E-03,
-2.188067988E-07, 2.053719572E-11, -8.193467050E-16, -1.689010929E+04,
1.738716506E+01</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
4.975294300E+08, -2.866106874E+05, 6.690352250E+01, -6.169959020E-03,
3.016396027E-07, -7.421416600E-12, 7.278175770E-17, 2.293554027E+06,
-5.530621610E+02</floatArray>
</NASA9>
</thermo>
</species>
<!-- species NO -->
<species name="NO">
<atomArray>O:1 N:1 </atomArray>
<note>Gurvich,1978,1989 pt1 p326 pt2 p203. </note>
<thermo>
<NASA9 Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-1.143916503E+04, 1.536467592E+02, 3.431468730E+00, -2.668592368E-03,
8.481399120E-06, -7.685111050E-09, 2.386797655E-12, 9.098214410E+03,
6.728725490E+00</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
2.239018716E+05, -1.289651623E+03, 5.433936030E+00, -3.656034900E-04,
9.880966450E-08, -1.416076856E-11, 9.380184620E-16, 1.750317656E+04,
-8.501669090E+00</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-9.575303540E+08, 5.912434480E+05, -1.384566826E+02, 1.694339403E-02,
-1.007351096E-06, 2.912584076E-11, -3.295109350E-16, -4.677501240E+06,
1.242081216E+03</floatArray>
</NASA9>
</thermo>
</species>
<!-- species N -->
<species name="N">
<atomArray>N:1 </atomArray>
<note>Hf:Cox,1989. Moore,1975. Gordon,1999. </note>
<thermo>
<NASA9 Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="9">
0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 5.610463780E+04,
4.193905036E+00</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
8.876501380E+04, -1.071231500E+02, 2.362188287E+00, 2.916720081E-04,
-1.729515100E-07, 4.012657880E-11, -2.677227571E-15, 5.697351330E+04,
4.865231506E+00</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
5.475181050E+08, -3.107574980E+05, 6.916782740E+01, -6.847988130E-03,
3.827572400E-07, -1.098367709E-11, 1.277986024E-16, 2.550585618E+06,
-5.848769753E+02</floatArray>
</NASA9>
</thermo>
</species>
<!-- species O -->
<species name="O">
<atomArray>O:1 </atomArray>
<note>D0(O2):Brix,1954. Moore,1976. Gordon,1999. </note>
<thermo>
<NASA9 Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-7.953611300E+03, 1.607177787E+02, 1.966226438E+00, 1.013670310E-03,
-1.110415423E-06, 6.517507500E-10, -1.584779251E-13, 2.840362437E+04,
8.404241820E+00</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
2.619020262E+05, -7.298722030E+02, 3.317177270E+00, -4.281334360E-04,
1.036104594E-07, -9.438304330E-12, 2.725038297E-16, 3.392428060E+04,
-6.679585350E-01</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
1.779004264E+08, -1.082328257E+05, 2.810778365E+01, -2.975232262E-03,
1.854997534E-07, -5.796231540E-12, 7.191720164E-17, 8.890942630E+05,
-2.181728151E+02</floatArray>
</NASA9>
</thermo>
</species>
<!-- species N2+ -->
<species name="N2+">
<atomArray>E:-1 N:2 </atomArray>
<note>Gurvich,1989 pt1 p323 pt2 p200. </note>
<charge>1</charge>
<thermo>
<NASA9 Tmax="1000.0" Tmin="298.14999999999998" P0="100000.0">
<floatArray name="coeffs" size="9">
-3.474047470E+04, 2.696222703E+02, 3.164916370E+00, -2.132239781E-03,
6.730476400E-06, -5.637304970E-09, 1.621756000E-12, 1.790004424E+05,
6.832974166E+00</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-2.845599002E+06, 7.058893030E+03, -2.884886385E+00, 3.068677059E-03,
-4.361652310E-07, 2.102514545E-11, 5.411996470E-16, 1.340388483E+05,
5.090897022E+01</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-3.712829770E+08, 3.139287234E+05, -9.603518050E+01, 1.571193286E-02,
-1.175065525E-06, 4.144441230E-11, -5.621893090E-16, -2.217361867E+06,
8.436270947E+02</floatArray>
</NASA9>
</thermo>
</species>
<!-- species O2+ -->
<species name="O2+">
<atomArray>E:-1 O:2 </atomArray>
<note>Gurvich,1989 pt1 p98 pt2 p11. </note>
<charge>1</charge>
<thermo>
<NASA9 Tmax="1000.0" Tmin="298.14999999999998" P0="100000.0">
<floatArray name="coeffs" size="9">
-8.607205450E+04, 1.051875934E+03, -5.432380470E-01, 6.571166540E-03,
-3.274263750E-06, 5.940645340E-11, 3.238784790E-13, 1.345544668E+05,
2.902709750E+01</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
7.384654880E+04, -8.459559540E+02, 4.985164160E+00, -1.611010890E-04,
6.427083990E-08, -1.504939874E-11, 1.578465409E-15, 1.446321044E+05,
-5.811230650E+00</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-1.562125524E+09, 1.161406778E+06, -3.302504720E+02, 4.710937520E-02,
-3.354461380E-06, 1.167968599E-10, -1.589754791E-15, -8.857866270E+06,
2.852035602E+03</floatArray>
</NASA9>
</thermo>
</species>
<!-- species NO+ -->
<species name="NO+">
<atomArray>E:-1 O:1 N:1 </atomArray>
<note>Cp,S,IP(NO): Gurvich,1989 pt1 p330 pt2 p205. </note>
<charge>1</charge>
<thermo>
<NASA9 Tmax="1000.0" Tmin="298.14999999999998" P0="100000.0">
<floatArray name="coeffs" size="9">
1.398106635E+03, -1.590446941E+02, 5.122895400E+00, -6.394388620E-03,
1.123918342E-05, -7.988581260E-09, 2.107383677E-12, 1.187495132E+05,
-4.398433810E+00</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
6.069876900E+05, -2.278395427E+03, 6.080324670E+00, -6.066847580E-04,
1.432002611E-07, -1.747990522E-11, 8.935014060E-16, 1.322709615E+05,
-1.519880037E+01</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
2.676400347E+09, -1.832948690E+06, 5.099249390E+02, -7.113819280E-02,
5.317659880E-06, -1.963208212E-10, 2.805268230E-15, 1.443308939E+07,
-4.324044462E+03</floatArray>
</NASA9>
</thermo>
</species>
<!-- species N+ -->
<species name="N+">
<atomArray>E:-1 N:1 </atomArray>
<note>Moore,1975. Gordon,1999. </note>
<charge>1</charge>
<thermo>
<NASA9 Tmax="1000.0" Tmin="298.14999999999998" P0="100000.0">
<floatArray name="coeffs" size="9">
5.237079210E+03, 2.299958315E+00, 2.487488821E+00, 2.737490756E-05,
-3.134447576E-08, 1.850111332E-11, -4.447350984E-15, 2.256284738E+05,
5.076830786E+00</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
2.904970374E+05, -8.557908610E+02, 3.477389290E+00, -5.288267190E-04,
1.352350307E-07, -1.389834122E-11, 5.046166279E-16, 2.310809984E+05,
-1.994146545E+00</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
1.646092148E+07, -1.113165218E+04, 4.976986640E+00, -2.005393583E-04,
1.022481356E-08, -2.691430863E-13, 3.539931593E-18, 3.136284696E+05,
-1.706646380E+01</floatArray>
</NASA9>
</thermo>
</species>
<!-- species O+ -->
<species name="O+">
<atomArray>E:-1 O:1 </atomArray>
<note>Martin,W.C.,1993. Gordon,1999. </note>
<charge>1</charge>
<thermo>
<NASA9 Tmax="1000.0" Tmin="298.14999999999998" P0="100000.0">
<floatArray name="coeffs" size="9">
0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 1.879352842E+05,
4.393376760E+00</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-2.166513208E+05, 6.665456150E+02, 1.702064364E+00, 4.714992810E-04,
-1.427131823E-07, 2.016595903E-11, -9.107157762E-16, 1.837191966E+05,
1.005690382E+01</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
-2.143835383E+08, 1.469518523E+05, -3.680864540E+01, 5.036164540E-03,
-3.087873854E-07, 9.186834870E-12, -1.074163268E-16, -9.614208960E+05,
3.426193080E+02</floatArray>
</NASA9>
</thermo>
</species>
<!-- species e- -->
<species name="e-">
<atomArray>E:1 </atomArray>
<note>Ref-Species. Chase,1998 3/82. </note>
<charge>-1</charge>
<thermo>
<NASA9 Tmax="1000.0" Tmin="298.14999999999998" P0="100000.0">
<floatArray name="coeffs" size="9">
0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
-1.172081224E+01</floatArray>
</NASA9>
<NASA9 Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
-1.172081224E+01</floatArray>
</NASA9>
<NASA9 Tmax="20000.0" Tmin="6000.0" P0="100000.0">
<floatArray name="coeffs" size="9">
0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
-1.172081224E+01</floatArray>
</NASA9>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data"/>
</ctml>

8
data/inputs/argon.cti
View file

@ -18,16 +18,16 @@ ideal_gas(name = "argon",
#-------------------------------------------------------------------------------
# Species data
# Species data
#-------------------------------------------------------------------------------
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] )
),
@ -41,5 +41,5 @@ species(name = "AR",
#-------------------------------------------------------------------------------
# Reaction data
# Reaction data
#-------------------------------------------------------------------------------

6276
data/inputs/critProperties.xml
View file

File diff suppressed because it is too large Load diff

105
data/inputs/diamond.cti
View file

@ -1,107 +1,96 @@
# Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on
# the reconstructed diamond (100) surface, 'J. Phys. Chem. vol. 97,
# 23-28 (1993). reactions a - t are taken directly from Table II,
# with thermochemistry from Table IV. Reaction u is added here.
# simplified version of Harris and Goodwin diamond (100) growth
# mechanism, J. Phys. Chem., 1993.
units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol')
#------------- the gas -------------------------------------
ideal_gas(name = 'gas',
elements = 'H C',
species = 'gri30: H H2 CH3 CH4',
initial_state = state(
temperature = 1200.0,
pressure = 20.0 * OneAtm / 760.0,
mole_fractions = 'H:0.002, H2:0.988, CH3:0.0002, CH4:0.01',
)
)
#------------- bulk diamond -------------------------------------
initial_state = state(temperature = 1200.0,
pressure = 1.0e3,
mole_fractions = 'H:0.002, H2:1, CH4:0.01, CH3:0.0002'))
stoichiometric_solid(name = 'diamond',
elements = 'C',
density = (3.52, 'g/cm3'),
species = 'C(d)')
species(name = 'C(d)',
atoms = 'C:1') # no thermo needed (reaction is irreversible)
#------------- the diamond surface -------------------------------------
elements = 'C',
density = (3.52, 'g/cm3'),
species = 'C(d)')
ideal_interface(name = 'diamond_100',
elements = 'H C',
species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B ',
reactions = 'all',
phases = 'gas diamond',
site_density = (3.0E-9, 'mol/cm2'),
site_density = (3.0e-9, 'mol/cm2'),
initial_state = state(temperature = 1200.0,
coverages = 'c6H*:0.1, c6HH:0.9'))
species(name = 'C(d)',
atoms = 'C:1',
thermo = const_cp() )
# an empty surface site
species(name = 'c6H*',
atoms = 'H:1',
thermo = const_cp(h0 = (51.7, 'kcal/mol'),
s0 = (19.5, 'cal/mol/K')))
thermo = const_cp(h0 = (51.7, 'kcal/mol'), s0 = (19.5, 'cal/mol/K') ) )
species(name = 'c6*H',
atoms = 'H:1',
thermo = const_cp(h0 = (46.1, 'kcal/mol'),
s0 = (19.9, 'cal/mol/K')))
thermo = const_cp(h0 = (46.1, 'kcal/mol'), s0 = (19.9, 'cal/mol/K') ) )
# a hydrogen-terminated site
species(name = 'c6HH',
atoms = 'H:2',
thermo = const_cp(h0 = (11.4, 'kcal/mol'),
s0 = (21.0, 'cal/mol/K')))
thermo = const_cp(t0 = 1200.0, h0 = (11.4, 'kcal/mol'),
s0 = (21.0, 'cal/mol/K'))
)
species(name = 'c6HM',
atoms = 'C:1 H:4',
thermo = const_cp(h0 = (26.9, 'kcal/mol'),
s0 = (40.3, 'cal/mol/K')))
s0 = (40.3, 'cal/mol/K') )
)
species(name = 'c6HM*',
atoms = 'C:1 H:3',
thermo = const_cp(h0 = (65.8, 'kcal/mol'),
s0 = (40.1, 'cal/mol/K')))
s0 = (40.1, 'cal/mol/K') )
)
species(name = 'c6*M',
atoms = 'C:1 H:3',
thermo = const_cp(h0 = (53.3, 'kcal/mol'),
s0 = (38.9, 'cal/mol/K')))
s0 = (38.9, 'cal/mol/K') )
)
species(name = 'c6**',
atoms = 'C:0',
thermo = const_cp(h0 = (90.0, 'kcal/mol'),
s0 = (18.4, 'cal/mol/K')))
s0 = (18.4, 'cal/mol/K') )
)
species(name = 'c6B',
atoms = 'H:2 C:1',
thermo = const_cp(h0 = (40.9, 'kcal/mol'),
s0 = (26.9, 'cal/mol/K')))
s0 = (26.9, 'cal/mol/K') ) )
surface_reaction('c6HH + H <=> c6H* + H2', [1.3E14, 0.0, 7.3]) # a
surface_reaction('c6H* + H <=> c6HH', [1.0E13, 0.0, 0.0]) # b
surface_reaction('c6H* + CH3 <=> c6HM', [5.0E12, 0.0, 0.0]) # c
surface_reaction('c6HM + H <=> c6*M + H2', [1.3E14, 0.0, 7.3]) # d
surface_reaction('c6*M + H <=> c6HM', [1.0E13, 0.0, 0.0]) # e
surface_reaction('c6HM + H <=> c6HM* + H2', [2.8E7, 2.0, 7.7]) # f
surface_reaction('c6HM* + H <=> c6HM', [1.0E13, 0.0, 0.0]) # g
surface_reaction('c6HM* <=> c6*M', [1.0E8, 0.0, 0.0]) # h
surface_reaction('c6HM* + H <=> c6H* + CH3', [3.0E13, 0.0, 0.0]) # i
surface_reaction('c6HM* + H <=> c6B + H2', [1.3E14, 0.0, 7.3]) # k
surface_reaction('c6*M + H <=> c6B + H2', [2.8E7, 2.0, 7.7]) # l
surface_reaction('c6HH + H <=> c6*H + H2', [1.3E14, 0.0, 7.3]) # m
surface_reaction('c6*H + H <=> c6HH', [1.0E13, 0.0, 0.0]) # m
surface_reaction('c6H* + H <=> c6** + H2', [1.3E14, 0.0, 7.3]) # o
surface_reaction('c6** + H <=> c6H*', [1.0E13, 0.0, 0.0]) # p
surface_reaction('c6*H + H <=> c6** + H2', [4.5E6, 2.0, 5.0]) # q
surface_reaction('c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) # r
surface_reaction('c6** + CH3 <=> c6*M', [5.0E12, 0.0, 0.0]) # s
surface_reaction('c6H* <=> c6*H', [1.0E8, 0.0, 0.0]) # t
# reaction to add new carbon atom to bulk and regenerate a new site
#
surface_reaction('c6B => c6HH + C(d)', [1.0E9, 0.0, 0.0]) # u
surface_reaction('c6HH + H <=> c6H* + H2', [1.3e14, 0.0, 7.3]) # a
surface_reaction('c6H* + H <=> c6HH', [1.0e13, 0.0, 0.0]) # b
surface_reaction('c6H* + CH3 <=> c6HM', [5.0e12, 0.0, 0.0]) # c
surface_reaction('c6HM + H <=> c6*M + H2', [1.3e14, 0.0, 7.3]) # d
surface_reaction('c6*M + H <=> c6HM', [1.0e13, 0.0, 0.0]) # e
surface_reaction('c6HM + H <=> c6HM* + H2', [2.8e7, 2.0, 7.7]) # f
surface_reaction('c6HM* + H <=> c6HM', [1.0e13, 0.0, 0.0]) # g
surface_reaction('c6HM* <=> c6*M', [1.0e8, 0.0, 0.0]) # h
surface_reaction('c6HM* + H <=> c6H* + CH3', [3.0e13, 0.0, 0.0]) # i
surface_reaction('c6HM* + H <=> c6B + H2', [1.3e14, 0.0, 7.3]) # k
surface_reaction('c6*M + H <=> c6B + H2', [2.8e7, 2.0, 7.7]) # l
surface_reaction('c6HH + H <=> c6*H + H2', [1.3e14, 0.0, 7.3]) # m
surface_reaction('c6*H + H <=> c6HH', [1.0e13, 0.0, 0.0]) # n
surface_reaction('c6H* + H <=> c6** + H2', [1.3e14, 0.0, 7.3]) # o
surface_reaction('c6** + H <=> c6H*', [1.0e13, 0.0, 0.0]) # p
surface_reaction('c6*H + H <=> c6** + H2', [4.5e6, 2.0, 5.0]) # q
surface_reaction('c6** + H <=> c6*H', [1.0e13, 0.0, 0.0]) # r
surface_reaction('c6** + CH3 <=> c6*M', [5.0e12, 0.0, 0.0]) # s
surface_reaction('c6H* <=> c6*H', [1.0e8, 0.0, 0.0]) # t
surface_reaction('c6B => c6HH + C(d)', [1.0e9, 0.0, 0.0])

837
data/inputs/elements.xml
View file

File diff suppressed because it is too large Load diff

4
data/inputs/graphite.cti
View file

@ -10,10 +10,10 @@ stoichiometric_solid(name = "graphite",
species(name = "C(gr)",
atoms = " C:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ -3.108720720E-01, 4.403536860E-03,
NASA( [ 200.00, 1000.00], [ -3.108720720E-01, 4.403536860E-03,
1.903941180E-06, -6.385469660E-09, 2.989642480E-12,
-1.086507940E+02, 1.113829530E+00] ),
NASA( [ 1000.00, 5000.00], [ 1.455718290E+00, 1.717022160E-03,
NASA( [ 1000.00, 5000.00], [ 1.455718290E+00, 1.717022160E-03,
-6.975627860E-07, 1.352770320E-10, -9.675906520E-15,
-6.951388140E+02, -8.525830330E+00] )
)

54
data/inputs/gri30.cti
View file

@ -117,7 +117,7 @@ species(name = "O2",
),
transport = gas_transport(
geom = "linear",
diam = 3.458,
diam = 3.46,
well_depth = 107.40,
polar = 1.60,
rot_relax = 3.80),
@ -153,9 +153,9 @@ species(name = "H2O",
),
transport = gas_transport(
geom = "nonlinear",
diam = 2.605,
diam = 2.60,
well_depth = 572.40,
dipole = 1.844,
dipole = 1.84,
rot_relax = 4.00),
note = "L 8/89"
)
@ -172,7 +172,7 @@ species(name = "HO2",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.458,
diam = 3.46,
well_depth = 107.40,
rot_relax = 1.00),
note = "L 5/89"
@ -190,7 +190,7 @@ species(name = "H2O2",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.458,
diam = 3.46,
well_depth = 107.40,
rot_relax = 3.80),
note = "L 7/88"
@ -208,7 +208,7 @@ species(name = "C",
),
transport = gas_transport(
geom = "atom",
diam = 3.298,
diam = 3.30,
well_depth = 71.40),
note = "L11/88"
)
@ -293,7 +293,7 @@ species(name = "CH4",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.746,
diam = 3.75,
well_depth = 141.40,
polar = 2.60,
rot_relax = 13.00),
@ -331,7 +331,7 @@ species(name = "CO2",
),
transport = gas_transport(
geom = "linear",
diam = 3.763,
diam = 3.76,
well_depth = 244.00,
polar = 2.65,
rot_relax = 2.10),
@ -423,7 +423,7 @@ species(name = "CH3OH",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.626,
diam = 3.63,
well_depth = 481.80,
rot_relax = 1.00),
note = "L 8/88"
@ -495,7 +495,7 @@ species(name = "C2H4",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.971,
diam = 3.97,
well_depth = 280.80,
rot_relax = 1.50),
note = "L 1/91"
@ -513,7 +513,7 @@ species(name = "C2H5",
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.302,
diam = 4.30,
well_depth = 252.30,
rot_relax = 1.50),
note = "L12/92"
@ -531,7 +531,7 @@ species(name = "C2H6",
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.302,
diam = 4.30,
well_depth = 252.30,
rot_relax = 1.50),
note = "L 8/88"
@ -603,7 +603,7 @@ species(name = "N",
),
transport = gas_transport(
geom = "atom",
diam = 3.298,
diam = 3.30,
well_depth = 71.40),
note = "L 6/88"
)
@ -676,7 +676,7 @@ species(name = "NNH",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.798,
diam = 3.80,
well_depth = 71.40,
rot_relax = 1.00),
note = "T07/93"
@ -694,7 +694,7 @@ species(name = "NO",
),
transport = gas_transport(
geom = "linear",
diam = 3.621,
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
@ -731,7 +731,7 @@ species(name = "N2O",
),
transport = gas_transport(
geom = "linear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "L 7/88"
@ -749,7 +749,7 @@ species(name = "HNO",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.492,
diam = 3.49,
well_depth = 116.70,
rot_relax = 1.00),
note = "And93"
@ -767,7 +767,7 @@ species(name = "CN",
),
transport = gas_transport(
geom = "linear",
diam = 3.856,
diam = 3.86,
well_depth = 75.00,
rot_relax = 1.00),
note = "HBH92"
@ -839,7 +839,7 @@ species(name = "HCNO",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "BDEA94"
@ -857,7 +857,7 @@ species(name = "HOCN",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "BDEA94"
@ -875,7 +875,7 @@ species(name = "HNCO",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "BDEA94"
@ -893,7 +893,7 @@ species(name = "NCO",
),
transport = gas_transport(
geom = "linear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "EA 93"
@ -911,7 +911,7 @@ species(name = "N2",
),
transport = gas_transport(
geom = "linear",
diam = 3.621,
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
@ -947,7 +947,7 @@ species(name = "C3H7",
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.982,
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00),
note = "L 9/84"
@ -965,7 +965,7 @@ species(name = "C3H8",
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.982,
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00),
note = "L 4/85"
@ -2014,10 +2014,10 @@ reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11])
reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384])
# Reaction 296
reaction( "O + CH3CHO <=> OH + CH2CHO", [2.920000E+12, 0, 1808])
reaction( "O + CH3CHO <=> OH + CH2CHO", [5.84000E+12, 0, 1808])
# Reaction 297
reaction( "O + CH3CHO => OH + CH3 + CO", [2.920000E+12, 0, 1808])
reaction( "O + CH3CHO => OH + CH3 + CO", [5.84000E+12, 0, 1808])
# Reaction 298
reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150])

224
data/inputs/gri30.inp
View file

@ -1,4 +1,4 @@
! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
! GRI-Mech Version 3.0 3/12/99 CHEMKIN-II format
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
! through http://www.gri.org , under 'Basic Research',
@ -15,9 +15,221 @@ NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
AR C3H7 C3H8 CH2CHO CH3CHO
END
!THERMO
! Insert GRI-Mech thermodynamics here or use in default file
!END
THERMO ALL
300.000 1000.000 5000.000
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
CH2(S) L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
CH2OH GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.000 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.000 1
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
CH2CO L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
HCCO SRIC91H 1C 2O 1 G 0300.00 4000.00 1000.000 1
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
HCCOH SRI91C 2O 1H 20 0G 300.000 5000.000 1000.000 1
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
H2CN 41687H 2C 1N 1 G 0300.00 4000.000 1000.000 1
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
HCN GRI/98H 1C 1N 1 0G 200.000 6000.000 1000.000 1
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
HNO And93 H 1N 1O 1 0G 200.000 6000.000 1000.000 1
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
N L 6/88N 1 0 0 0G 200.000 6000.000 1000.000 1
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
NNH T07/93N 2H 1 00 00G 200.000 6000.000 1000.000 1
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
N2O L 7/88N 2O 1 0 0G 200.000 6000.000 1000.000 1
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
NH And94 N 1H 1 0 0G 200.000 6000.000 1000.000 1
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
NH2 And89 N 1H 2 0 0G 200.000 6000.000 1000.000 1
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
NH3 J 6/77N 1H 3 0 0G 200.000 6000.000 1000.000 1
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
NO RUS 78N 1O 1 0 0G 200.000 6000.000 1000.000 1
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 1000.000 1
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
NCO EA 93 N 1C 1O 1 0G 200.000 6000.000 1000.000 1
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
CN HBH92 C 1N 1 0 0G 200.000 6000.000 1000.000 1
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
HCNN SRI/94C 1N 2H 10 0G 300.000 5000.000 1000.000 1
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
N2 121286N 2 G 300.000 5000.000 1000.000 1
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
AR 120186AR 1 G 300.000 5000.000 1000.000 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
C3H8 L 4/85C 3H 8 0 0G 300.000 5000.000 1000.00 1
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
C3H7 L 9/84C 3H 7 0 0G 300.000 5000.000 1000.00 1
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.000 1000.00 1
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
CH2CHO SAND86O 1H 3C 2 G 300.00 5000.00 1000.00 1
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
END
REACTIONS
2O+M<=>O2+M 1.200E+17 -1.000 .00
H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/
@ -404,8 +616,8 @@ CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00
O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00
O+CH3CHO<=>OH+CH2CHO 5.840E+12 .000 1808.00
O+CH3CHO=>OH+CH3+CO 5.840E+12 .000 1808.00
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00

6213
data/inputs/gri30.xml Normal file
View file

File diff suppressed because it is too large Load diff

54
data/inputs/gri30_highT.cti
View file

@ -117,7 +117,7 @@ species(name = "O2",
),
transport = gas_transport(
geom = "linear",
diam = 3.458,
diam = 3.46,
well_depth = 107.40,
polar = 1.60,
rot_relax = 3.80),
@ -153,9 +153,9 @@ species(name = "H2O",
),
transport = gas_transport(
geom = "nonlinear",
diam = 2.605,
diam = 2.60,
well_depth = 572.40,
dipole = 1.844,
dipole = 1.84,
rot_relax = 4.00),
note = "L 8/89"
)
@ -172,7 +172,7 @@ species(name = "HO2",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.458,
diam = 3.46,
well_depth = 107.40,
rot_relax = 1.00),
note = "L 5/89"
@ -190,7 +190,7 @@ species(name = "H2O2",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.458,
diam = 3.46,
well_depth = 107.40,
rot_relax = 3.80),
note = "L 7/88"
@ -208,7 +208,7 @@ species(name = "C",
),
transport = gas_transport(
geom = "atom",
diam = 3.298,
diam = 3.30,
well_depth = 71.40),
note = "L11/88"
)
@ -293,7 +293,7 @@ species(name = "CH4",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.746,
diam = 3.75,
well_depth = 141.40,
polar = 2.60,
rot_relax = 13.00),
@ -331,7 +331,7 @@ species(name = "CO2",
),
transport = gas_transport(
geom = "linear",
diam = 3.763,
diam = 3.76,
well_depth = 244.00,
polar = 2.65,
rot_relax = 2.10),
@ -423,7 +423,7 @@ species(name = "CH3OH",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.626,
diam = 3.63,
well_depth = 481.80,
rot_relax = 1.00),
note = "L 8/88"
@ -495,7 +495,7 @@ species(name = "C2H4",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.971,
diam = 3.97,
well_depth = 280.80,
rot_relax = 1.50),
note = "L 1/91"
@ -513,7 +513,7 @@ species(name = "C2H5",
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.302,
diam = 4.30,
well_depth = 252.30,
rot_relax = 1.50),
note = "L12/92"
@ -531,7 +531,7 @@ species(name = "C2H6",
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.302,
diam = 4.30,
well_depth = 252.30,
rot_relax = 1.50),
note = "L 8/88"
@ -603,7 +603,7 @@ species(name = "N",
),
transport = gas_transport(
geom = "atom",
diam = 3.298,
diam = 3.30,
well_depth = 71.40),
note = "L 6/88"
)
@ -676,7 +676,7 @@ species(name = "NNH",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.798,
diam = 3.80,
well_depth = 71.40,
rot_relax = 1.00),
note = "T07/93"
@ -694,7 +694,7 @@ species(name = "NO",
),
transport = gas_transport(
geom = "linear",
diam = 3.621,
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
@ -731,7 +731,7 @@ species(name = "N2O",
),
transport = gas_transport(
geom = "linear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "L 7/88"
@ -749,7 +749,7 @@ species(name = "HNO",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.492,
diam = 3.49,
well_depth = 116.70,
rot_relax = 1.00),
note = "And93"
@ -767,7 +767,7 @@ species(name = "CN",
),
transport = gas_transport(
geom = "linear",
diam = 3.856,
diam = 3.86,
well_depth = 75.00,
rot_relax = 1.00),
note = "HBH92"
@ -839,7 +839,7 @@ species(name = "HCNO",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "BDEA94"
@ -857,7 +857,7 @@ species(name = "HOCN",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "BDEA94"
@ -875,7 +875,7 @@ species(name = "HNCO",
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "BDEA94"
@ -893,7 +893,7 @@ species(name = "NCO",
),
transport = gas_transport(
geom = "linear",
diam = 3.828,
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "EA 93"
@ -911,7 +911,7 @@ species(name = "N2",
),
transport = gas_transport(
geom = "linear",
diam = 3.621,
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
@ -947,7 +947,7 @@ species(name = "C3H7",
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.982,
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00),
note = "L 9/84"
@ -965,7 +965,7 @@ species(name = "C3H8",
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.982,
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00),
note = "L 4/85"
@ -2014,10 +2014,10 @@ reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11])
reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384])
# Reaction 296
reaction( "O + CH3CHO <=> OH + CH2CHO", [2.920000E+12, 0, 1808])
reaction( "O + CH3CHO <=> OH + CH2CHO", [5.84000E+12, 0, 1808])
# Reaction 297
reaction( "O + CH3CHO => OH + CH3 + CO", [2.920000E+12, 0, 1808])
reaction( "O + CH3CHO => OH + CH3 + CO", [5.84000E+12, 0, 1808])
# Reaction 298
reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150])

231
data/inputs/gri30_ion.cti
View file

@ -1,231 +0,0 @@
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
ideal_gas(name='gas',
elements=' O H C N Ar E',
species=['H2 O2 H2O CH4 CO CO2 N2',
'''gri30: H O OH HO2 H2O2 C CH
CH2 CH2(S) CH3 HCO CH2O CH2OH CH3O
CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
N NH NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO AR C3H7
C3H8 CH2CHO CH3CHO''',
'HCO+ H3O+ E'],
reactions=['gri30: all', 'all'],
transport='Ion',
options=['skip_undeclared_species', 'skip_undeclared_third_bodies'],
initial_state=state(temperature=300.0, pressure=OneAtm))
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
# The values of polarizability of H2, O2, H2O, CH4, CO, CO2, and N2 are from
# the supplementary material of Han, Jie, et al. "Numerical modelling of ion
# transport in flames." Combustion Theory and Modelling 19.6 (2015): 744-772.
# DOI: 10.1080/13647830.2015.1090018
species(name = "H2",
atoms = " H:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03,
-1.947815100E-05, 2.015720940E-08, -7.376117610E-12,
-9.179351730E+02, 6.830102380E-01] ),
NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05,
4.994567780E-07, -1.795663940E-10, 2.002553760E-14,
-9.501589220E+02, -3.205023310E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 2.92,
well_depth = 38.00,
polar = 0.455,
rot_relax = 280.00),
note = '''The value of polarizability is from the supplementary
material of Han, Jie, et al. "Numerical modelling of ion
transport in flames." Combustion Theory and Modelling
19.6 (2015): 744-772. DOI: 10.1080/13647830.2015.1090018'''
)
species(name = "O2",
atoms = " O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
9.847302010E-06, -9.681295090E-09, 3.243728370E-12,
-1.063943560E+03, 3.657675730E+00] ),
NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
-7.579666690E-07, 2.094705550E-10, -2.167177940E-14,
-1.088457720E+03, 5.453231290E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.458,
well_depth = 107.40,
polar = 1.131,
rot_relax = 3.80),
note = "TPIS89"
)
species(name = "H2O",
atoms = " H:2 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03,
6.520402110E-06, -5.487970620E-09, 1.771978170E-12,
-3.029372670E+04, -8.490322080E-01] ),
NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03,
-1.640725180E-07, -9.704198700E-11, 1.682009920E-14,
-3.000429710E+04, 4.966770100E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 2.605,
well_depth = 572.40,
dipole = 1.844,
polar = 1.053,
rot_relax = 4.00),
note = "L 8/89"
)
species(name = "CH4",
atoms = " C:1 H:4 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02,
4.918005990E-05, -4.847430260E-08, 1.666939560E-11,
-1.024664760E+04, -4.641303760E+00] ),
NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02,
-5.732858090E-06, 1.222925350E-09, -1.018152300E-13,
-9.468344590E+03, 1.843731800E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.746,
well_depth = 141.40,
polar = 2.60,
rot_relax = 13.00),
note = "L 8/88"
)
species(name = "CO",
atoms = " C:1 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04,
1.016814330E-06, 9.070058840E-10, -9.044244990E-13,
-1.434408600E+04, 3.508409280E+00] ),
NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03,
-9.988257710E-07, 2.300530080E-10, -2.036477160E-14,
-1.415187240E+04, 7.818687720E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.65,
well_depth = 98.10,
polar = 1.95,
rot_relax = 1.80),
note = "TPIS79"
)
species(name = "CO2",
atoms = " C:1 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03,
-7.123562690E-06, 2.459190220E-09, -1.436995480E-13,
-4.837196970E+04, 9.901052220E+00] ),
NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03,
-2.214814040E-06, 5.234901880E-10, -4.720841640E-14,
-4.875916600E+04, 2.271638060E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.763,
well_depth = 244.00,
polar = 2.65,
rot_relax = 2.10),
note = "L 7/88"
)
species(name = "N2",
atoms = " N:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03,
-3.963222000E-06, 5.641515000E-09, -2.444854000E-12,
-1.020899900E+03, 3.950372000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03,
-5.684760000E-07, 1.009703800E-10, -6.753351000E-15,
-9.227977000E+02, 5.980528000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.621,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
note = "121286"
)
species(name = 'HCO+',
atoms = ' H:1 C:1 O:1 E:-1 ',
thermo = (
NASA( [ 300.00, 1000.00], [ 2.473973600E+00, 8.671559000E-03,
-1.003150000E-05, 6.717052700E-09, -1.787267400E-12,
9.914660800E+04, 8.175711870E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.741188000E+00, 3.344151700E-03,
-1.239712100E-06, 2.118938800E-10, -1.370415000E-14,
9.888407800E+04, 2.078613570E+00] )
),
transport=gas_transport(geom='linear',
diam=3.59,
well_depth=498.0,
polar=1.356),
note = '''The polarizability is from Han, Jie, et al.
"Numerical modelling of ion transport in flames."
,and the rest of the parameters are from its neutral
counterpart HCO''')
species(name = 'H3O+',
atoms = ' H:3 O:1 E:-1 ',
thermo = (
NASA( [ 298.15, 1000.00], [ 3.792952700E+00, -9.108540000E-04,
1.163635490E-05, -1.213648870E-08, 4.261596630E-12,
7.075124010E+04, 1.471568560E+00] ),
NASA( [ 1000.00, 6000.00], [ 2.496477160E+00, 5.728449200E-03,
-1.839532810E-06, 2.735774390E-10, -1.540939850E-14,
7.097291130E+04, 7.458507790E+00] )
),
transport=gas_transport(geom='nonlinear',
diam=3.15,
well_depth=106.2,
dipole=1.417,
polar=0.897),
note = '''The transport parameters are from Han, Jie, et al.
"Numerical modelling of ion transport in flames."''')
species(name = 'E',
atoms = ' E:1 ',
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, -1.172469020E+01] ),
NASA( [ 1000.00, 6000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, -1.172469020E+01] )
),
transport=gas_transport(geom='atom',
diam=2.05,
well_depth=145.0,
polar=0.667),
note = 'The transport parameters are not used in IonGasTransport')
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
reaction('CH + O => HCO+ + E', [2.51E+11, 0.0, 1700])
reaction('HCO+ + H2O => H3O+ + CO', [1.51E+15, 0.0, 0.0])
reaction('H3O+ + E => H2O + H', [2.29E+18, -0.5, 0.0])
reaction('H3O+ + E => OH + H + H', [7.95E+21, -1.4, 0.0])
reaction('H3O+ + E => H2 + OH', [1.25E+19, -0.5, 0.0])
reaction('H3O+ + E => O + H2 + H', [6.0E+17, -0.3, 0.0])

692
data/inputs/gri30mod.inp Normal file
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@ -0,0 +1,692 @@
! GRI-Mech Version 3.0 3/12/99 CHEMKIN-II format
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
! through http://www.gri.org , under 'Basic Research',
! for additional information, contacts, and disclaimer
ELEMENTS
O H C N AR
END
SPECIES
H2 H O O2 OH H2O HO2 H2O2
C CH CH2 CH2(S) CH3 CH4 CO CO2
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
AR C3H7 C3H8 CH2CHO CH3CHO
END
THERMO ALL
300.000 1000.000 5000.000
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
CH2(S) L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
CH2OH GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.000 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.000 1
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
CH2CO L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
HCCO SRIC91H 1C 2O 1 G 0300.00 4000.00 1000.000 1
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
HCCOH SRI91C 2O 1H 20 0G 300.000 5000.000 1000.000 1
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
H2CN 41687H 2C 1N 1 G 0300.00 4000.000 1000.000 1
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
HCN GRI/98H 1C 1N 1 0G 200.000 6000.000 1000.000 1
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
HNO And93 H 1N 1O 1 0G 200.000 6000.000 1000.000 1
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
N L 6/88N 1 0 0 0G 200.000 6000.000 1000.000 1
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
NNH T07/93N 2H 1 00 00G 200.000 6000.000 1000.000 1
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
N2O L 7/88N 2O 1 0 0G 200.000 6000.000 1000.000 1
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
NH And94 N 1H 1 0 0G 200.000 6000.000 1000.000 1
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
NH2 And89 N 1H 2 0 0G 200.000 6000.000 1000.000 1
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
NH3 J 6/77N 1H 3 0 0G 200.000 6000.000 1000.000 1
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
NO RUS 78N 1O 1 0 0G 200.000 6000.000 1000.000 1
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 1000.000 1
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
NCO EA 93 N 1C 1O 1 0G 200.000 6000.000 1000.000 1
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
CN HBH92 C 1N 1 0 0G 200.000 6000.000 1000.000 1
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
HCNN SRI/94C 1N 2H 10 0G 300.000 5000.000 1000.000 1
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
N2 121286N 2 G 300.000 5000.000 1000.000 1
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
AR 120186AR 1 G 300.000 5000.000 1000.000 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
C3H8 L 4/85C 3H 8 0 0G 300.000 5000.000 1000.00 1
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
C3H7 L 9/84C 3H 7 0 0G 300.000 5000.000 1000.00 1
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.000 1000.00 1
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
CH2CHO SAND86O 1H 3C 2 G 300.00 5000.00 1000.00 1
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
END
REACTIONS
2O+M<=>O2+M 1.200E+17 -1.000 .00
H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/
O+H+M<=>OH+M 5.000E+17 -1.000 .00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+H2<=>H+OH 3.870E+04 2.700 6260.00
O+HO2<=>OH+O2 2.000E+13 .000 .00
!% (O) + (H)(O2) = (O)(H) + (O2)
O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
O+CH<=>H+CO 5.700E+13 .000 .00
O+CH2<=>H+HCO 8.000E+13 .000 .00
O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
O+CH3<=>H+CH2O 5.060E+13 .000 .00
O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00
O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00
LOW/ 6.020E+14 .000 3000.00/
H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/
O+HCO<=>OH+CO 3.000E+13 .000 .00
O+HCO<=>H+CO2 3.000E+13 .000 .00
O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00
O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00
O+C2H<=>CH+CO 5.000E+13 .000 .00
O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00
O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00
O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00
O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00
O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00
O+HCCO<=>H+2CO 1.000E+14 .000 .00
!% (O) + (H)(C)(C-O) = (H) + (C)(O) + (C-O)
O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00
O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00
O2+CO<=>O+CO2 2.500E+12 .000 47800.00
O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/
H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00
H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
H+O2<=>O+OH 2.650E+16 -.6707 17041.00
2H+M<=>H2+M 1.000E+18 -1.000 .00
H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/
2H+H2<=>2H2 9.000E+16 -.600 .00
2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/
H+HO2<=>O+H2O 3.970E+12 .000 671.00
H+HO2<=>O2+H2 4.480E+13 .000 1068.00
H+HO2<=>2OH 0.840E+14 .000 635.00
H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
!% (H) + (O-H)(O-H) = (H)(O-H) + (O-H)
H+CH<=>C+H2 1.650E+14 .000 .00
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
LOW / 1.040E+26 -2.760 1600.00/
TROE/ .5620 91.00 5836.00 8552.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
LOW / 2.620E+33 -4.760 2440.00/
TROE/ .7830 74.00 2941.00 6964.00 /
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00
LOW / 2.470E+24 -2.570 425.00/
TROE/ .7824 271.00 2755.00 6570.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+HCO<=>H2+CO 7.340E+13 .000 .00
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00
LOW / 1.270E+32 -4.820 6530.00/
TROE/ .7187 103.00 1291.00 4160.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00
LOW / 2.200E+30 -4.800 5560.00/
TROE/ .7580 94.00 1555.00 4200.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00
LOW / 4.360E+31 -4.650 5080.00/
TROE/ .600 100.00 90000.0 10000.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00
!% (H) + (H2-C)(O-H) = (H)(H2-C) + (O-H)
H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00
LOW / 4.660E+41 -7.440 14080.0/
TROE/ .700 100.00 90000.0 10000.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00
H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00
H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
LOW / 3.750E+33 -4.800 1900.00/
TROE/ .6464 132.00 1315.00 5566.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00
LOW / 3.800E+40 -7.270 7220.00/
TROE/ .7507 98.50 1302.00 4167.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00
LOW / 1.400E+30 -3.860 3320.00/
TROE/ .7820 207.50 2663.00 6095.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
LOW / 0.600E+42 -7.620 6970.00/
TROE/ .9753 210.00 984.00 4374.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00
LOW / 1.990E+41 -7.080 6685.00/
TROE/ .8422 125.00 2219.00 6882.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00
H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00
H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00
LOW / 5.070E+27 -3.420 84350.00/
TROE/ .9320 197.00 1540.00 10300.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
LOW / 2.300E+18 -.900 -1700.00/
TROE/ .7346 94.00 1756.00 5182.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
2OH<=>O+H2O 3.570E+04 2.400 -2110.00
OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
DUPLICATE
OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
DUPLICATE
OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
DUPLICATE
OH+C<=>H+CO 5.000E+13 .000 .00
OH+CH<=>H+HCO 3.000E+13 .000 .00
OH+CH2<=>H+CH2O 2.000E+13 .000 .00
OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00
OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00
LOW / 4.000E+36 -5.920 3140.00/
TROE/ .4120 195.0 5900.00 6394.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00
OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00
OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00
OH+CO<=>H+CO2 4.760E+07 1.228 70.00
OH+HCO<=>H2O+CO 5.000E+13 .000 .00
OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00
OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00
OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00
2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
DUPLICATE
2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
DUPLICATE
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00
C+O2<=>O+CO 5.800E+13 .000 576.00
C+CH2<=>H+C2H 5.000E+13 .000 .00
C+CH3<=>H+C2H2 5.000E+13 .000 .00
CH+O2<=>O+HCO 6.710E+13 .000 .00
CH+H2<=>H+CH2 1.080E+14 .000 3110.00
CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00
CH+CH2<=>H+C2H2 4.000E+13 .000 .00
!% (H-C) + (H-C)(H) = (H-C)(H-C) + (H) ! uncertain
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
!% (H-C) + (H2-C)(H) = (H-C)(H2-C) + (H) ! uncertain
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
!% (H-C) + (H3-C)(H) = (H-C)(H3-C) + (H) ! uncertain
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
LOW / 2.690E+28 -3.740 1936.00/
TROE/ .5757 237.00 1652.00 5069.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00
CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00
!% (O-H2-C) + (C)(H) = (O-H2-C)(C) + (H) ! uncertain
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00
CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00
2CH2<=>H2+C2H2 1.600E+15 .000 11944.00
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
!% (H2-C) + (H2-C)(H) = (H2-C)(H2-C) + (H)
CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00
LOW / 2.690E+33 -5.110 7095.00/
TROE/ .5907 275.00 1226.00 5185.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00
CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00
LOW / 1.880E+38 -6.360 5040.00/
TROE/ .6027 208.00 3922.00 10180.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00
CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00
!% (H2-C) + (H2-C)(H) = (H2-C)(H2-C) + (H)
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00
CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00
CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00
LOW / 3.400E+41 -7.030 2762.00/
TROE/ .6190 73.20 1180.00 9999.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
2CH3<=>H+C2H5 6.840E+12 .100 10600.00
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
HCO+O2<=>HO2+CO 13.45E+12 .000 400.00
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00
LOW / 1.580E+51 -9.300 97800.00/
TROE/ .7345 180.00 1035.00 5417.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00
HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00
!% (H)(C)(C-O) + (O)(O) = (O)(H) + (C)(O) + (C-O)
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
!% (H-C)(C-O) + (H-C)(C-O) = (C-O) + (C-O) + (H-C)(H-C)
N+NO<=>N2+O 2.700E+13 .000 355.00
N+O2<=>NO+O 9.000E+09 1.000 6500.00
N+OH<=>NO+H 3.360E+13 .000 385.00
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
N2O+O<=>2NO 2.900E+13 .000 23150.00
N2O+H<=>N2+OH 3.870E+14 .000 18880.00
N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
LOW / 6.370E+14 .000 56640.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/
HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
NO2+H<=>NO+OH 1.320E+14 .000 360.00
NH+O<=>NO+H 4.000E+13 .000 .00
NH+H<=>N+H2 3.200E+13 .000 330.00
NH+OH<=>HNO+H 2.000E+13 .000 .00
NH+OH<=>N+H2O 2.000E+09 1.200 .00
NH+O2<=>HNO+O 4.610E+05 2.000 6500.00
NH+O2<=>NO+OH 1.280E+06 1.500 100.00
NH+N<=>N2+H 1.500E+13 .000 .00
NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00
NH+NO<=>N2+OH 2.160E+13 -.230 .00
NH+NO<=>N2O+H 3.650E+14 -.450 .00
NH2+O<=>OH+NH 3.000E+12 .000 .00
NH2+O<=>H+HNO 3.900E+13 .000 .00
NH2+H<=>NH+H2 4.000E+13 .000 3650.00
NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00
NNH<=>N2+H 3.300E+08 .000 .00
NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
NNH+O2<=>HO2+N2 5.000E+12 .000 .00
NNH+O<=>OH+N2 2.500E+13 .000 .00
NNH+O<=>NH+NO 7.000E+13 .000 .00
NNH+H<=>H2+N2 5.000E+13 .000 .00
NNH+OH<=>H2O+N2 2.000E+13 .000 .00
NNH+CH3<=>CH4+N2 2.500E+13 .000 .00
H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
HNO+O<=>NO+OH 2.500E+13 .000 .00
HNO+H<=>H2+NO 9.000E+11 .720 660.00
HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00
HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00
CN+O<=>CO+N 7.700E+13 .000 .00
CN+OH<=>NCO+H 4.000E+13 .000 .00
CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00
CN+O2<=>NCO+O 6.140E+12 .000 -440.00
CN+H2<=>HCN+H 2.950E+05 2.450 2240.00
NCO+O<=>NO+CO 2.350E+13 .000 .00
!% (O) + (N)(O-C) = (O)(N) + (O-C)
NCO+H<=>NH+CO 5.400E+13 .000 .00
NCO+OH<=>NO+H+CO 0.250E+13 .000 .00
!% (N)(C-O) + (O)(H) = (N)(O) + (C-O) + (H)
NCO+N<=>N2+CO 2.000E+13 .000 .00
NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00
NCO+M<=>N+CO+M 3.100E+14 .000 54050.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00
NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00
HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
HCN+O<=>NCO+H 2.030E+04 2.640 4980.00
HCN+O<=>NH+CO 5.070E+03 2.640 4980.00
HCN+O<=>CN+OH 3.910E+09 1.580 26600.00
HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00
!% (O-H) + (C-N)(H) = (O-H)(C-N) + (H)
HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00
!% (H-C-N) + (O)(H) = (H-C-N)(O) + (H)
HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00
H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00
LOW / 1.400E+26 -3.400 1900.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H2CN+N<=>N2+CH2 6.000E+13 .000 400.00
C+N2<=>CN+N 6.300E+13 .000 46020.00
CH+N2<=>HCN+N 3.120E+09 0.880 20130.00
CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00
LOW / 1.300E+25 -3.160 740.00/
TROE/ .6670 235.00 2117.00 4536.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/
CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00
CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00
C+NO<=>CN+O 1.900E+13 .000 .00
C+NO<=>CO+N 2.900E+13 .000 .00
CH+NO<=>HCN+O 4.100E+13 .000 .00
CH+NO<=>H+NCO 1.620E+13 .000 .00
CH+NO<=>N+HCO 2.460E+13 .000 .00
CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00
CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00
CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00
CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00
CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00
CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00
HCNN+O<=>CO+H+N2 2.200E+13 .000 .00
HCNN+O<=>HCN+NO 2.000E+12 .000 .00
HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00
HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00
!% (H)(C)(N2) + (O-H) = (H) + (C)(O-H) + (N2)
HCNN+H<=>CH2+N2 1.000E+14 .000 .00
HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00
HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00
!% (O) + (H-N)(O-C) = (O)(H-N) + (O-C)
HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00
HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00
HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00
HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00
HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00
HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00
HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00
!% (H) + (C-N)(O-H) = (H)(C-N) + (O-H)
HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00
HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00
HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00
CH3+N<=>H2CN+H 6.100E+14 -.310 290.00
CH3+N<=>HCN+H2 3.700E+12 .150 -90.00
NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00
NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00
NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00
NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00
CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00
NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00
!% (N)(C-O) + (N-O)(O) = (N)(N-O) + (C-O)(O)
N+CO2<=>NO+CO 3.000E+12 .000 11300.00
O+CH3=>H+H2+CO 3.370E+13 .000 .00
O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00
O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00
OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
DUPLICATE
OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00
LOW/ 4.820E+25 -2.80 590.0 /
TROE/ .578 122.0 2535.0 9365.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
CH2+O2=>2H+CO2 5.800E+12 .000 1500.00
CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00
CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
!% (H)(C-H) + (H)(C-H) = (H) + (H) + (C-H)(C-H)
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
O+CH3CHO<=>OH+CH2CHO 5.840E+12 .000 1808.00
O+CH3CHO=>OH+CH3+CO 5.840E+12 .000 1808.00
!% (O) + (C-H3)(C-O)(H) = (H)(O) + (C-O) + (C-H3)
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
!% (O2) + (C-H3)(C-O)(H) = (H)(O2) + (C-O) + (C-H3)
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00
!% (H) + (C-H3)(H)(C-O) = (H)(H) + (C-O) + (C-H3)
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00
!% (O-H) + (C-H3)(H)(C-O) = (H)(O-H) + (C-O) + (C-H3)
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00
!% (O-H2) + (C-H3)(H)(C-O) = (H)(O-H2) + (C-O) + (C-H3)
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00
!% (C-H3) + (C-H3)(H)(C-O) = (H)(C-H3) + (C-O) + (C-H3)
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00
LOW/ 1.012E+42 -7.63 3854.0/
TROE/ 0.465 201.0 1773.0 5333.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00
!% (O)(O) + (C-H2)(C-O)(H) = (O)(H) + (C-H2)(O) + (C-O)
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00
!% (O)(O) + (C-H)(C-H-O)(H) = (O)(H) + (C-H)(O) + (C-H-O)
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00
!% (O-H) + (H2-C)(O-H-C) = (O-H)(H2-C) + (O-H-C)
CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00
LOW/ 2.710E+74 -16.82 13065.0 /
TROE/ .1527 291.0 2742.0 7748.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00
H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00
LOW/ 3.00E+63 -14.6 18170./
TROE/ .1894 277.0 8748.0 7891.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00
LOW/ 4.420E+61 -13.545 11357.0/
TROE/ .315 369.0 3285.0 6667.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
!% (O-H)(O) + (C2-H5)(C-H2) = (O-H) + (C2-H5) + (O)(C-H2)
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
END

118
data/thermo/gri30_thermo.dat → data/inputs/grinc.inp
View file

@ -1,169 +1,177 @@
THERMO
! GRI-Mech Version 3.0 3/12/99 CHEMKIN-II format
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
! through http://www.gri.org , under 'Basic Research',
! for additional information, contacts, and disclaimer
ELEMENTS
O H N
END
SPECIES
H2 H O O2 OH H2O N2
END
THERMO ALL
300.000 1000.000 5000.000
! GRI-Mech Version 3.0 Thermodynamics released 7/30/99
! NASA Polynomial format for CHEMKIN-II
! see README file for disclaimer
O L 1/90O 1 G 200.000 3500.000 1000.000 1
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 G 200.000 3500.000 1000.000 1
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
H L 7/88H 1 G 200.000 3500.000 1000.000 1
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
H2 TPIS78H 2 G 200.000 3500.000 1000.000 1
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1
OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1
H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1
H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
C L11/88C 1 G 200.000 3500.000 1000.000 1
C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1
CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1
CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1
CH2(S) L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1
CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1
CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1
CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1
CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1
HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1
CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1
CH2OH GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.000 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1
CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.000 1
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1
CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1
C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1
C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1
C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1
C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1
C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1
C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1
CH2CO L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1
HCCO SRIC91H 1C 2O 1 G 0300.00 4000.00 1000.000 1
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
HCCOH SRI91C 2O 1H 2 G 300.000 5000.000 1000.000 1
HCCOH SRI91C 2O 1H 20 0G 300.000 5000.000 1000.000 1
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1
H2CN 41687H 2C 1N 1 G 0300.00 4000.000 1000.000 1
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1
HCN GRI/98H 1C 1N 1 0G 200.000 6000.000 1000.000 1
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1
HNO And93 H 1N 1O 1 0G 200.000 6000.000 1000.000 1
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
N L 6/88N 1 G 200.000 6000.000 1000.000 1
N L 6/88N 1 0 0 0G 200.000 6000.000 1000.000 1
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1
NNH T07/93N 2H 1 00 00G 200.000 6000.000 1000.000 1
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1
N2O L 7/88N 2O 1 0 0G 200.000 6000.000 1000.000 1
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
NH And94 N 1H 1 G 200.000 6000.000 1000.000 1
NH And94 N 1H 1 0 0G 200.000 6000.000 1000.000 1
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1
NH2 And89 N 1H 2 0 0G 200.000 6000.000 1000.000 1
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1
NH3 J 6/77N 1H 3 0 0G 200.000 6000.000 1000.000 1
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1
NO RUS 78N 1O 1 0 0G 200.000 6000.000 1000.000 1
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1
NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 1000.000 1
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
@ -179,15 +187,15 @@ HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1
NCO EA 93 N 1C 1O 1 0G 200.000 6000.000 1000.000 1
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1
CN HBH92 C 1N 1 0 0G 200.000 6000.000 1000.000 1
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1
HCNN SRI/94C 1N 2H 10 0G 300.000 5000.000 1000.000 1
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
@ -199,24 +207,22 @@ AR 120186AR 1 G 300.000 5000.000 1000.000 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1
C3H8 L 4/85C 3H 8 0 0G 300.000 5000.000 1000.00 1
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1
C3H7 L 9/84C 3H 7 0 0G 300.000 5000.000 1000.00 1
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1
CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.000 1000.00 1
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1
CH2CHO SAND86O 1H 3C 2 G 300.00 5000.00 1000.00 1
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
END
REACTIONS
END

48
data/inputs/h2o2_noch.inp Normal file
View file

@ -0,0 +1,48 @@
ELEMENTS
O H AR
END
SPECIES
H2 H O O2 OH H2O HO2 H2O2
AR
END
THERMO ALL
300.000 1000.000 5000.000
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
AR 120186AR 1 G 300.000 5000.000 1000.000 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
END
REACTIONS
END

295
data/inputs/lithium_ion_battery.cti
View file

@ -1,295 +0,0 @@
#==============================================================================
# Cantera input file for an LCO/graphite lithium-ion battery
#
# This file includes a full set of thermodynamic and kinetic parameters of a
# lithium-ion battery, in particular:
# - Active materials: LiCoO2 (LCO) and LiC6 (graphite)
# - Organic electrolyte: EC/PC with 1M LiPF6
# - Interfaces: LCO/electrolyte and LiC6/electrolyte
# - Charge-transfer reactions at the two interfaces
#
# A MATLAB example using this file for simulating a discharge curve is
# samples/matlab/lithium_ion_battery.m
#
# Reference:
# M. Mayur, S. C. DeCaluwe, B. L. Kee, W. G. Bessler, “Modeling and simulation
# of the thermodynamics of lithium-ion battery intercalation materials in the
# open-source software Cantera,” Electrochim. Acta 323, 134797 (2019),
# https://doi.org/10.1016/j.electacta.2019.134797
#==============================================================================
#==============================================================================
# Bulk phases
#==============================================================================
#------------------------------------------------------------------------------
# Graphite (anode)
# Thermodynamic data based on half-cell measurements by K. Kumaresan et al.,
# J. Electrochem. Soc. 155, A164-A171 (2008)
#------------------------------------------------------------------------------
BinarySolutionTabulatedThermo(
name = "anode",
elements = "Li C",
species = "Li[anode] V[anode]",
standard_concentration = "unity",
tabulated_species = "Li[anode]",
tabulated_thermo = table(
moleFraction = ([5.75000E-03, 1.77591E-02, 2.97682E-02, 4.17773E-02, 5.37864E-02, 6.57954E-02, 7.78045E-02, 8.98136E-02, 1.01823E-01, 1.13832E-01,
1.25841E-01, 1.37850E-01, 1.49859E-01, 1.61868E-01, 1.73877E-01, 1.85886E-01, 1.97896E-01, 2.09904E-01, 2.21914E-01, 2.33923E-01,
2.45932E-01, 2.57941E-01, 2.69950E-01, 2.81959E-01, 2.93968E-01, 3.05977E-01, 3.17986E-01, 3.29995E-01, 3.42004E-01, 3.54014E-01,
3.66023E-01, 3.78032E-01, 3.90041E-01, 4.02050E-01, 4.14059E-01, 4.26068E-01, 4.38077E-01, 4.50086E-01, 4.62095E-01, 4.74104E-01,
4.86114E-01, 4.98123E-01, 5.10132E-01, 5.22141E-01, 5.34150E-01, 5.46159E-01, 5.58168E-01, 5.70177E-01, 5.82186E-01, 5.94195E-01,
6.06205E-01, 6.18214E-01, 6.30223E-01, 6.42232E-01, 6.54241E-01, 6.66250E-01, 6.78259E-01, 6.90268E-01, 7.02277E-01, 7.14286E-01,
7.26295E-01, 7.38305E-01, 7.50314E-01, 7.62323E-01, 7.74332E-01, 7.86341E-01, 7.98350E-01],
"1"),
enthalpy = ([-6.40692E+04, -3.78794E+04, -1.99748E+04, -1.10478E+04, -7.04973E+03, -7.13749E+03, -8.79728E+03, -9.93655E+03, -1.03060E+04, -1.00679E+04,
-9.69664E+03, -9.31556E+03, -8.90503E+03, -8.57057E+03, -8.38117E+03, -8.31928E+03, -8.31453E+03, -8.32977E+03, -8.33292E+03, -8.32931E+03,
-8.31339E+03, -8.21331E+03, -8.08920E+03, -8.00131E+03, -7.92294E+03, -7.81543E+03, -7.77498E+03, -7.79440E+03, -7.78804E+03, -7.73218E+03,
-7.69063E+03, -7.69630E+03, -7.63241E+03, -7.41910E+03, -7.06828E+03, -6.64544E+03, -6.17193E+03, -5.67055E+03, -5.14299E+03, -4.55704E+03,
-3.94568E+03, -3.35408E+03, -2.87825E+03, -2.57690E+03, -2.43468E+03, -2.33952E+03, -2.23218E+03, -2.11482E+03, -2.03976E+03, -2.01990E+03,
-2.01329E+03, -1.97991E+03, -1.92686E+03, -1.86602E+03, -1.81419E+03, -1.77693E+03, -1.74908E+03, -1.71494E+03, -1.67287E+03, -1.63685E+03,
-1.59649E+03, -1.52295E+03, -1.39033E+03, -1.11524E+03, -5.34643E+02, 3.73854E+02, 1.60442E+03],
"J/mol"),
entropy = ([3.05724E+01, 4.04307E+01, 4.75718E+01, 5.25690E+01, 5.10953E+01, 4.43414E+01, 3.71575E+01, 3.23216E+01, 2.91586E+01, 2.70081E+01,
2.53501E+01, 2.40845E+01, 2.30042E+01, 2.19373E+01, 2.07212E+01, 1.93057E+01, 1.77319E+01, 1.61153E+01, 1.46399E+01, 1.34767E+01,
1.27000E+01, 1.23377E+01, 1.22815E+01, 1.23700E+01, 1.24863E+01, 1.26368E+01, 1.26925E+01, 1.26250E+01, 1.24861E+01, 1.23294E+01,
1.21865E+01, 1.20723E+01, 1.21228E+01, 1.24383E+01, 1.30288E+01, 1.37342E+01, 1.44460E+01, 1.50813E+01, 1.56180E+01, 1.62213E+01,
1.70474E+01, 1.80584E+01, 1.88377E+01, 1.92094E+01, 1.92957E+01, 1.93172E+01, 1.93033E+01, 1.92971E+01, 1.92977E+01, 1.92978E+01,
1.92980E+01, 1.92978E+01, 1.92945E+01, 1.92899E+01, 1.92877E+01, 1.92882E+01, 1.92882E+01, 1.92882E+01, 1.92882E+01, 1.92882E+01,
1.92885E+01, 1.92876E+01, 1.92837E+01, 1.92769E+01, 1.92850E+01, 1.93100E+01, 1.93514E+01],
"J/mol/K")))
#------------------------------------------------------------------------------
# Lithium cobalt oxide (cathode)
# Thermodynamic data based on half-cell measurements by K. Kumaresan et al.,
# J. Electrochem. Soc. 155, A164-A171 (2008)
#------------------------------------------------------------------------------
BinarySolutionTabulatedThermo(
name = "cathode",
elements = "Li Co O",
species = "Li[cathode] V[cathode]",
standard_concentration = "unity",
tabulated_species = "Li[cathode]",
tabulated_thermo = table(
moleFraction = ([4.59630E-01, 4.67368E-01, 4.75105E-01, 4.82843E-01, 4.90581E-01, 4.98318E-01, 5.06056E-01, 5.13794E-01, 5.21531E-01, 5.29269E-01,
5.37007E-01, 5.44744E-01, 5.52482E-01, 5.60219E-01, 5.67957E-01, 5.75695E-01, 5.83432E-01, 5.91170E-01, 5.98908E-01, 6.06645E-01,
6.14383E-01, 6.22121E-01, 6.29858E-01, 6.37596E-01, 6.45334E-01, 6.53071E-01, 6.60809E-01, 6.68547E-01, 6.76284E-01, 6.84022E-01,
6.91759E-01, 6.99497E-01, 7.07235E-01, 7.14972E-01, 7.22710E-01, 7.30448E-01, 7.38185E-01, 7.45923E-01, 7.53661E-01, 7.61398E-01,
7.69136E-01, 7.76873E-01, 7.84611E-01, 7.92349E-01, 8.00087E-01, 8.07824E-01, 8.15562E-01, 8.23299E-01, 8.31037E-01, 8.38775E-01,
8.46512E-01, 8.54250E-01, 8.61988E-01, 8.69725E-01, 8.77463E-01, 8.85201E-01, 8.92938E-01, 9.00676E-01, 9.08413E-01, 9.16151E-01,
9.23889E-01, 9.31627E-01, 9.39364E-01, 9.47102E-01, 9.54839E-01, 9.62577E-01, 9.70315E-01, 9.78052E-01, 9.85790E-01],
"1"),
enthalpy = ([-4.16188E+05, -4.14839E+05, -4.12629E+05, -4.09620E+05, -4.05334E+05, -3.99420E+05, -3.92499E+05, -3.85940E+05, -3.81474E+05, -3.80290E+05,
-3.81445E+05, -3.83295E+05, -3.85062E+05, -3.86633E+05, -3.87928E+05, -3.88837E+05, -3.89240E+05, -3.89238E+05, -3.89157E+05, -3.89174E+05,
-3.89168E+05, -3.88988E+05, -3.88675E+05, -3.88478E+05, -3.88443E+05, -3.88346E+05, -3.88083E+05, -3.87768E+05, -3.87531E+05, -3.87356E+05,
-3.87205E+05, -3.87052E+05, -3.86960E+05, -3.86957E+05, -3.86918E+05, -3.86814E+05, -3.86785E+05, -3.86957E+05, -3.87146E+05, -3.87188E+05,
-3.87239E+05, -3.87507E+05, -3.87902E+05, -3.88142E+05, -3.88316E+05, -3.88464E+05, -3.88563E+05, -3.88687E+05, -3.89000E+05, -3.89414E+05,
-3.89735E+05, -3.90005E+05, -3.90317E+05, -3.90632E+05, -3.90865E+05, -3.91100E+05, -3.91453E+05, -3.91742E+05, -3.91833E+05, -3.91858E+05,
-3.91910E+05, -3.91798E+05, -3.91470E+05, -3.91005E+05, -3.90261E+05, -3.89181E+05, -3.85506E+05, -3.73450E+05, -3.53926E+05],
"J/mol"),
entropy = ([-2.52348E+01, -2.54629E+01, -2.26068E+01, -1.68899E+01, -6.74549E+00, 9.76522E+00, 3.08711E+01, 4.98756E+01, 5.85766E+01, 5.46784E+01,
4.40727E+01, 3.30834E+01, 2.37109E+01, 1.61658E+01, 1.02408E+01, 5.75684E+00, 2.19969E+00, -6.93265E-01, -3.40166E+00, -6.03548E+00,
-8.45666E+00, -1.03459E+01, -1.18860E+01, -1.35610E+01, -1.53331E+01, -1.68255E+01, -1.81219E+01, -1.95052E+01, -2.07093E+01, -2.16274E+01,
-2.25743E+01, -2.38272E+01, -2.52029E+01, -2.65835E+01, -2.77164E+01, -2.86064E+01, -2.96044E+01, -3.09551E+01, -3.21990E+01, -3.31284E+01,
-3.40633E+01, -3.53177E+01, -3.66599E+01, -3.76439E+01, -3.85616E+01, -3.96433E+01, -4.06506E+01, -4.15566E+01, -4.27485E+01, -4.41419E+01,
-4.52082E+01, -4.61154E+01, -4.71614E+01, -4.82305E+01, -4.89739E+01, -4.96529E+01, -5.06905E+01, -5.18080E+01, -5.26580E+01, -5.32766E+01,
-5.39817E+01, -5.45468E+01, -5.48125E+01, -5.51520E+01, -5.54526E+01, -5.52961E+01, -5.50219E+01, -5.46653E+01, -5.42305E+01],
"J/mol/K")))
#------------------------------------------------------------------------------
# Carbonate based electrolyte
# Solvent: Ethylene carbonate:Propylene carbonate (1:1 v/v)
# Salt: 1M LiPF6
#------------------------------------------------------------------------------
IdealSolidSolution(
name = "electrolyte",
elements = "Li P F C H O E",
species = "C3H4O3[elyt] C4H6O3[elyt] Li+[elyt] PF6-[elyt]",
initial_state = state(mole_fractions = 'C3H4O3[elyt]:0.47901 C4H6O3[elyt]:0.37563 Li+[elyt]:0.07268 PF6-[elyt]:0.07268'),
standard_concentration = "unity")
#------------------------------------------------------------------------------
# Electron conductor
#------------------------------------------------------------------------------
metal(
name = "electron",
elements = "E",
species = "electron",
density = (1.0, 'kg/m3'), # dummy entry
initial_state = state( mole_fractions = "electron:1.0"))
#==============================================================================
# Species
#==============================================================================
#------------------------------------------------------------------------------
# Lithium intercalated in graphite, MW: 79.0070 g/mol.
# Note this species includes the carbon host matrix.
# Molar enthalpy and entropy are set to 0 because the values given in the
# BinarySolidSolutionTabulatedThermo class are used.
# Density of graphite: 2270 kg/m3 (W. M. Haynes et al, CRC Handbook of Chemistry
# and Physics, 94th edition, CRC press, Boca Raton, London, New York, 2013)
# (used to calculate species molar volume as molecular weight (MW)/density).
#------------------------------------------------------------------------------
species(
name = "Li[anode]",
atoms = "Li:1 C:6",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (79.0070/2.270, 'cm3/mol')))
#------------------------------------------------------------------------------
# Vacancy in graphite, MW: 72.0660 g/mol.
# Note this species includes the carbon host matrix.
# Molar enthalpy and entropy are set to 0 because this is the reference species
# for this phase.
# Density of graphite: 2270 kg/m3 (W. M. Haynes et al, CRC Handbook of Chemistry
# and Physics, 94th edition, CRC press, Boca Raton, London, New York, 2013)
# (used to calculate species molar volume as molecular weight (MW)/density).
#------------------------------------------------------------------------------
species(
name = "V[anode]",
atoms = "C:6",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (72.0660/2.270, 'cm3/mol')))
#------------------------------------------------------------------------------
# Lithium cobalt oxide, MW: 97.8730 g/mol.
# Note this species includes the cobalt oxide host matrix.
# Molar enthalpy and entropy are set to 0 because the values given in the
# BinarySolidSolutionTabulatedThermo class are used.
# Density of LCO: 4790 kg/m3 (E.J. Cheng et al., J. Asian Ceramic Soc. 5, 113,
# 2017) (used to calculate species molar volume as molecular weight/density).
#------------------------------------------------------------------------------
species(
name = "Li[cathode]",
atoms = "Li:1 Co:1 O:2",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (97.8730/4.790, 'cm3/mol')))
#------------------------------------------------------------------------------
# Vacancy in the cobalt oxide, MW: 90.9320 g/mol.
# Note this species includes the cobalt oxide host matrix.
# Molar enthalpy and entropy are set to 0 because this is the reference species
# for this phase.
# Density of LCO: 4790 kg/m3 (E.J. Cheng et al., J. Asian Ceramic Soc. 5, 113,
# 2017) (used to calculate species molar volume as molecular weight/density).
#------------------------------------------------------------------------------
species(
name = "V[cathode]",
atoms = "Co:1 O:2",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (90.9320/4.790, 'cm3/mol')))
#------------------------------------------------------------------------------
# Ethylene carbonate, MW: 88.0630 g/mol
# Density of electrolyte: 1260 kg/m3 (used to calculate species molar volume
# as molecular weight (MW)/density)
# Molar enthalpy and entropy set to zero (dummy entries as this species does
# not participate in chemical reactions)
#------------------------------------------------------------------------------
species(
name = "C3H4O3[elyt]",
atoms = "C:3 H:4 O:3",
thermo = const_cp(h0 =(0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (88.0630/1.260, 'cm3/mol')))
#------------------------------------------------------------------------------
# Propylene carbonate, MW: 102.0898 g/mol
# Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume
# as molecular weight (MW)/density)
# Molar enthalpy and entropy set to zero (dummy entries as this species does
# not participate in chemical reactions)
#------------------------------------------------------------------------------
species(
name = "C4H6O3[elyt]",
atoms = "C:4 H:6 O:3",
thermo = const_cp(h0 =(0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (102.0898/1.260, 'cm3/mol')))
#------------------------------------------------------------------------------
# Lithium ion, MW: 6.940455 g/mol
# Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume
# as molecular weight (MW)/density)
# Molar enthalpy and entropy taken from Li+(aq) from P. Atkins "Physical
# Chemistry", Wiley-VCH (2006)
#------------------------------------------------------------------------------
species(
name = "Li+[elyt]",
atoms = "Li:1 E:-1",
thermo = const_cp(h0 = (-278.49, 'kJ/mol'), s0 = (13.4, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (6.940455/1.260, 'cm3/mol')))
#------------------------------------------------------------------------------
# Hexafluorophosphate ion, MW: 144.964745 g/mol
# Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume
# as molecular weight (MW)/density)
# Molar enthalpy and entropy set to zero (dummy entries as this species does
# not participate in chemical reactions)
#------------------------------------------------------------------------------
species(
name = "PF6-[elyt]",
atoms = "P:1 F:6 E:1",
thermo = const_cp(h0 = (0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (144.964745/1.260, 'cm3/mol')))
#------------------------------------------------------------------------------
# Electron, MW: 0.000545 g/mol
# Molar enthalpy and entropy set to zero (dummy entries because chemical
# potential is set to zero for a "metal" phase)
#------------------------------------------------------------------------------
species(
name = "electron",
atoms = "E:1",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
#------------------------------------------------------------------------------
# Dummy species (needed for defining the interfaces)
#------------------------------------------------------------------------------
species(
name = "(dummy)",
atoms = "",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
#==============================================================================
# Interfaces for electrochemical reactions
#==============================================================================
#------------------------------------------------------------------------------
# Graphite/electrolyte interface
# Species and site density are dummy entries (as we do not consider surface-
# adsorbed species)
#------------------------------------------------------------------------------
ideal_interface(
name = "edge_anode_electrolyte",
phases = "anode electron electrolyte",
reactions = "anode_*",
species = "(dummy)",
site_density = (1.0e-2, 'mol/cm2'))
#------------------------------------------------------------------------------
# LCO/electrolyte interface
# Species and site density are dummy entries (as we do not consider surface-
# adsorbed species)
#------------------------------------------------------------------------------
ideal_interface(
name = "edge_cathode_electrolyte",
phases = "cathode electron electrolyte",
reactions = "cathode_*",
species = "(dummy)",
site_density = (1.0e-2, 'mol/cm2'))
#==============================================================================
# Electrochemical reactions
#
# We use Butler-Volmer kinetics by setting rate_coeff_type = "exchangecurrentdensity".
# The preexponential factors and activation energies are converted from
# Guo et al., J. Electrochem. Soc. 158, A122 (2011)
#==============================================================================
# Graphite/electrolyte interface
edge_reaction("Li+[elyt] + V[anode] + electron <=> Li[anode]", [2.028e4, 0.0, (20, 'kJ/mol')], rate_coeff_type = "exchangecurrentdensity", beta = 0.5,id="anode_reaction")
# LCO/electrolyte interface
edge_reaction("Li+[elyt] + V[cathode] + electron <=> Li[cathode]", [5.629e11, 0.0, (58, 'kJ/mol')], rate_coeff_type = "exchangecurrentdensity", beta = 0.5,id="cathode_reaction")

104
data/inputs/methane_pox_on_pt.cti
View file

@ -2,11 +2,11 @@
# SURFACE MECHANISM OF POX of CH4 on PT wire gauze
#
#***********************************************************************
#**** *
#**** CH4-O2 SURFACE MECHANISM ON PT *
#**** *
#**** *
#**** CH4-O2 SURFACE MECHANISM ON PT *
#**** *
#**** Version 1.0 Spring 2005 *
#**** *
#**** *
#**** Raul Quiceno, Olaf Deutschmann, IWR, Heidelberg University, *
#**** Germany *
#**** Contact: mail@detchem.com (O. Deutschmann) *
@ -30,8 +30,8 @@ units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol")
#
# Define a gas mixture. This contains only major species, and no
# gas-phase reactions.
#
# gas-phase reactions.
#
ideal_gas(name = "gas",
elements = "O H C N Ar",
species = """H2 O2 H2O CH4 CO CO2 AR""",
@ -43,7 +43,7 @@ ideal_gas(name = "gas",
#
# The platinum surface.
# The platinum surface.
ideal_interface(name = "Pt_surf",
elements = " Pt H O C ",
species = """ PT(S) H(S)
@ -53,7 +53,7 @@ ideal_interface(name = "Pt_surf",
site_density = 2.72e-9,
reactions = "all",
options = ['skip_undeclared_elements',
'skip_undeclared_species'],
'skip_undeclared_species'],
initial_state = state(temperature = 900.0,
coverages = 'O(S):0.00, PT(S):0.01, H(S):0.99')
)
@ -61,16 +61,16 @@ ideal_interface(name = "Pt_surf",
#-------------------------------------------------------------------------------
# Species data
# Species data
#-------------------------------------------------------------------------------
species(name = "CH4",
atoms = " C:1 H:4 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 7.787414790E-01, 1.747668350E-02,
NASA( [ 300.00, 1000.00], [ 7.787414790E-01, 1.747668350E-02,
-2.783409040E-05, 3.049708040E-08, -1.223930680E-11,
-9.825228520E+03, 1.372219470E+01] ),
NASA( [ 1000.00, 5000.00], [ 1.683478830E+00, 1.023723560E-02,
NASA( [ 1000.00, 5000.00], [ 1.683478830E+00, 1.023723560E-02,
-3.875128640E-06, 6.785584870E-10, -4.503423120E-14,
-1.008078710E+04, 9.623394970E+00] )
)
@ -79,10 +79,10 @@ species(name = "CH4",
species(name = "O2",
atoms = " O:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.783713500E+00, -3.023363400E-03,
NASA( [ 300.00, 1000.00], [ 3.783713500E+00, -3.023363400E-03,
9.949275100E-06, -9.818910100E-09, 3.303182500E-12,
-1.063810700E+03, 3.641634500E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.612213900E+00, 7.485316600E-04,
NASA( [ 1000.00, 5000.00], [ 3.612213900E+00, 7.485316600E-04,
-1.982064700E-07, 3.374900800E-11, -2.390737400E-15,
-1.197815100E+03, 3.670330700E+00] )
)
@ -91,10 +91,10 @@ species(name = "O2",
species(name = "CO",
atoms = " C:1 O:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.262451650E+00, 1.511940850E-03,
NASA( [ 300.00, 1000.00], [ 3.262451650E+00, 1.511940850E-03,
-3.881755220E-06, 5.581944240E-09, -2.474951230E-12,
-1.431053910E+04, 4.848896980E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.025078060E+00, 1.442688520E-03,
NASA( [ 1000.00, 5000.00], [ 3.025078060E+00, 1.442688520E-03,
-5.630827790E-07, 1.018581330E-10, -6.910951560E-15,
-1.426834960E+04, 6.108217720E+00] )
)
@ -103,10 +103,10 @@ species(name = "CO",
species(name = "CO2",
atoms = " C:1 O:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.275724650E+00, 9.922072290E-03,
NASA( [ 300.00, 1000.00], [ 2.275724650E+00, 9.922072290E-03,
-1.040911320E-05, 6.866686780E-09, -2.117280090E-12,
-4.837314060E+04, 1.018848800E+01] ),
NASA( [ 1000.00, 5000.00], [ 4.453622820E+00, 3.140168730E-03,
NASA( [ 1000.00, 5000.00], [ 4.453622820E+00, 3.140168730E-03,
-1.278410540E-06, 2.393996670E-10, -1.669033190E-14,
-4.896696090E+04, -9.553958770E-01] )
)
@ -115,10 +115,10 @@ species(name = "CO2",
species(name = "H2",
atoms = " H:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.355351400E+00, 5.013614400E-04,
NASA( [ 300.00, 1000.00], [ 3.355351400E+00, 5.013614400E-04,
-2.300690800E-07, -4.790532400E-10, 4.852258500E-13,
-1.019162600E+03, -3.547722800E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.066709500E+00, 5.747375500E-04,
NASA( [ 1000.00, 5000.00], [ 3.066709500E+00, 5.747375500E-04,
1.393831900E-08, -2.548351800E-11, 2.909857400E-15,
-8.654741200E+02, -1.779842400E+00] )
)
@ -127,10 +127,10 @@ species(name = "H2",
species(name = "H2O",
atoms = " H:2 O:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.167723400E+00, -1.811497000E-03,
NASA( [ 300.00, 1000.00], [ 4.167723400E+00, -1.811497000E-03,
5.947128800E-06, -4.869202100E-09, 1.529199100E-12,
-3.028996900E+04, -7.313547400E-01] ),
NASA( [ 1000.00, 5000.00], [ 2.611047200E+00, 3.156313000E-03,
NASA( [ 1000.00, 5000.00], [ 2.611047200E+00, 3.156313000E-03,
-9.298543800E-07, 1.333153800E-10, -7.468935100E-15,
-2.986816700E+04, 7.209126800E+00] )
)
@ -139,10 +139,10 @@ species(name = "H2O",
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453749800E+02, 4.366000600E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750200E+02, 4.366000600E+00] )
)
@ -152,10 +152,10 @@ species(name = "AR",
species(name = "PT(S)",
atoms = " Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00,
NASA( [ 300.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00] ),
NASA( [ 1000.00, 3000.00], [ 0.000000000E+00, 0.000000000E+00,
NASA( [ 1000.00, 3000.00], [ 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00] )
)
@ -164,10 +164,10 @@ species(name = "PT(S)",
species(name = "H(S)",
atoms = " H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -1.302987700E+00, 5.417319900E-03,
NASA( [ 300.00, 1000.00], [ -1.302987700E+00, 5.417319900E-03,
3.127797200E-07, -3.232853300E-09, 1.136282000E-12,
-4.227707500E+03, 5.874323800E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.069699600E+00, 1.543223000E-03,
NASA( [ 1000.00, 3000.00], [ 1.069699600E+00, 1.543223000E-03,
-1.550092200E-07, -1.657316500E-10, 3.835934700E-14,
-5.054612800E+03, -7.155523800E+00] )
)
@ -176,10 +176,10 @@ species(name = "H(S)",
species(name = "H2O(S)",
atoms = " O:1 H:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -2.765155300E+00, 1.331511500E-02,
NASA( [ 300.00, 1000.00], [ -2.765155300E+00, 1.331511500E-02,
1.012769500E-06, -7.182008300E-09, 2.281377600E-12,
-3.639805500E+04, 1.209814500E+01] ),
NASA( [ 1000.00, 3000.00], [ 2.580305100E+00, 4.957082700E-03,
NASA( [ 1000.00, 3000.00], [ 2.580305100E+00, 4.957082700E-03,
-4.689405600E-07, -5.263313700E-10, 1.199832200E-13,
-3.830223400E+04, -1.740632200E+01] )
)
@ -188,10 +188,10 @@ species(name = "H2O(S)",
species(name = "OH(S)",
atoms = " O:1 H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -2.034088100E+00, 9.366268300E-03,
NASA( [ 300.00, 1000.00], [ -2.034088100E+00, 9.366268300E-03,
6.627521400E-07, -5.207488700E-09, 1.708873500E-12,
-2.531994900E+04, 8.986318600E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.824997300E+00, 3.250156500E-03,
NASA( [ 1000.00, 3000.00], [ 1.824997300E+00, 3.250156500E-03,
-3.119754100E-07, -3.460320600E-10, 7.917147200E-14,
-2.668549200E+04, -1.228089100E+01] )
)
@ -200,10 +200,10 @@ species(name = "OH(S)",
species(name = "CO(S)",
atoms = " C:1 O:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.890746600E+00, 6.813423500E-05,
NASA( [ 300.00, 1000.00], [ 4.890746600E+00, 6.813423500E-05,
1.976881400E-07, 1.238866900E-09, -9.033924900E-13,
-3.229783600E+04, -1.745316100E+01] ),
NASA( [ 1000.00, 3000.00], [ 4.708377800E+00, 9.603729700E-04,
NASA( [ 1000.00, 3000.00], [ 4.708377800E+00, 9.603729700E-04,
-1.180527900E-07, -7.688382600E-11, 1.823200000E-14,
-3.231172300E+04, -1.671959300E+01] )
)
@ -212,10 +212,10 @@ species(name = "CO(S)",
species(name = "CO2(S)",
atoms = " C:1 O:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.690000000E-01, 6.266200000E-03,
NASA( [ 300.00, 1000.00], [ 4.690000000E-01, 6.266200000E-03,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-5.045870000E+04, -4.555000000E+00] ),
NASA( [ 1000.00, 3000.00], [ 4.690000000E-01, 6.266000000E-03,
NASA( [ 1000.00, 3000.00], [ 4.690000000E-01, 6.266000000E-03,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-5.045870000E+04, -4.555000000E+00] )
)
@ -224,10 +224,10 @@ species(name = "CO2(S)",
species(name = "CH3(S)",
atoms = " C:1 H:3 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 1.291921700E+00, 7.267560300E-03,
NASA( [ 300.00, 1000.00], [ 1.291921700E+00, 7.267560300E-03,
9.817947600E-07, -2.047129400E-09, 9.083271700E-14,
-2.574561000E+03, -1.198303700E+00] ),
NASA( [ 1000.00, 3000.00], [ 3.001616500E+00, 5.408450500E-03,
NASA( [ 1000.00, 3000.00], [ 3.001616500E+00, 5.408450500E-03,
-4.053805800E-07, -5.342246600E-10, 1.145188700E-13,
-3.275272200E+03, -1.096598400E+01] )
)
@ -236,10 +236,10 @@ species(name = "CH3(S)",
species(name = "CH2(S)",
atoms = " C:1 H:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -1.487640400E-01, 5.139628900E-03,
NASA( [ 300.00, 1000.00], [ -1.487640400E-01, 5.139628900E-03,
1.121107500E-06, -8.275545200E-10, -4.457234500E-13,
1.087870000E+04, 5.745188200E+00] ),
NASA( [ 1000.00, 3000.00], [ 7.407612200E-01, 4.803253300E-03,
NASA( [ 1000.00, 3000.00], [ 7.407612200E-01, 4.803253300E-03,
-3.282563300E-07, -4.777978600E-10, 1.007345200E-13,
1.044375200E+04, 4.084208600E-01] )
)
@ -248,10 +248,10 @@ species(name = "CH2(S)",
species(name = "CH(S)",
atoms = " C:1 H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 8.415748500E-01, 1.309538000E-03,
NASA( [ 300.00, 1000.00], [ 8.415748500E-01, 1.309538000E-03,
2.846457500E-07, 6.386290400E-10, -4.276665800E-13,
2.233280100E+04, 1.145230500E+00] ),
NASA( [ 1000.00, 3000.00], [ -4.824247200E-03, 3.044623900E-03,
NASA( [ 1000.00, 3000.00], [ -4.824247200E-03, 3.044623900E-03,
-1.606609900E-07, -2.904170000E-10, 5.799992400E-14,
2.259521900E+04, 5.667781800E+00] )
)
@ -260,10 +260,10 @@ species(name = "CH(S)",
species(name = "C(S)",
atoms = " C:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 5.892401900E-01, 2.501284200E-03,
NASA( [ 300.00, 1000.00], [ 5.892401900E-01, 2.501284200E-03,
-3.422949800E-07, -1.899434600E-09, 1.019040600E-12,
1.023692300E+04, 2.193701700E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.579282400E+00, 3.652870100E-04,
NASA( [ 1000.00, 3000.00], [ 1.579282400E+00, 3.652870100E-04,
-5.065767200E-08, -3.488485500E-11, 8.808969900E-15,
9.953575200E+03, -3.024049500E+00] )
)
@ -272,17 +272,17 @@ species(name = "C(S)",
species(name = "O(S)",
atoms = " O:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -9.498690400E-01, 7.404230500E-03,
NASA( [ 300.00, 1000.00], [ -9.498690400E-01, 7.404230500E-03,
-1.045142400E-06, -6.112042000E-09, 3.378799200E-12,
-1.320991200E+04, 3.613790500E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.945418000E+00, 9.176164700E-04,
NASA( [ 1000.00, 3000.00], [ 1.945418000E+00, 9.176164700E-04,
-1.122671900E-07, -9.909962400E-11, 2.430769900E-14,
-1.400518700E+04, -1.153166300E+01] )
)
)
#-------------------------------------------------------------------------------
# Reaction data
# Reaction data
#-------------------------------------------------------------------------------
# Adsorption reactions
@ -316,12 +316,12 @@ surface_reaction( "CO + PT(S) => CO(S)",
# Desorption reactions
surface_reaction( "2 H(S) => H2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 67400,
surface_reaction( "2 H(S) => H2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 67400,
coverage = ['H(S)', 0.0, 0.0, -10000.0]))
surface_reaction( "2 O(S) => O2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 235500,
surface_reaction( "2 O(S) => O2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 235500,
coverage = ['O(S)', 0.0, 0.0, -188300.0]) )
surface_reaction( "H2O(S) => H2O + PT(S)", [4.50000E+12, 0, 41800])
@ -355,7 +355,7 @@ surface_reaction( "CO2(S) + PT(S) => CO(S) + O(S)",
surface_reaction( "CO(S) + OH(S) => CO2(S) + H(S)",
Arrhenius(1.0000E+19, 0, 38700,
coverage = ['CO(S)', 0.0, 0.0, -30000]))
coverage = ['CO(S)', 0.0, 0.0, -30000]))
surface_reaction( "CO2(S) + H(S) => CO(S) + OH(S)",
Arrhenius(1.0000E+19, 0, 8400))
@ -369,7 +369,7 @@ surface_reaction( "CH2(S) + H(S) => CH3(S) + PT(S)",
surface_reaction( "CH2(S) + PT(S) => CH(S) + H(S)",
Arrhenius(7.3100E+22, 0, 58900,
coverage = ['C(S)', 0.0, 0.0, 50000]))
coverage = ['C(S)', 0.0, 0.0, 50000]))
surface_reaction( "CH(S) + H(S) => CH2(S) + PT(S)",
Arrhenius(3.0900E+22, 0, 0,
coverage = ['H(S)', 0.0, 0.0, -2800]))

10
data/inputs/mkxml.in Executable file
View file

@ -0,0 +1,10 @@
#!/bin/sh
# run ck2cti to convert Chemkin-format files to Cantera format
#
BUILDBIN="@buildbin@"
#
$BUILDBIN/ck2cti -i gri30.inp -id gri30 -tr ../transport/gri30_tran.dat > gri30.cti
$BUILDBIN/ck2cti -i air.inp -id air -t gri30.inp -tr ../transport/gri30_tran.dat > air.cti
$BUILDBIN/ck2cti -i h2o2.inp -id ohmech -tr ../transport/gri30_tran.dat > h2o2.cti
$BUILDBIN/ck2cti -i silane.inp -id silane -tr ../transport/misc_tran.dat > silane.cti
$BUILDBIN/ck2cti -i argon.inp -id argon -t gri30.inp -tr ../transport/gri30_tran.dat > argon.cti

3123
data/inputs/nDodecane_Reitz.cti
View file

File diff suppressed because it is too large Load diff

6468
data/inputs/nasa_condensed.xml Normal file
View file

File diff suppressed because it is too large Load diff

12862
data/inputs/nasa_gas.xml Normal file
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File diff suppressed because it is too large Load diff

82
data/inputs/ptcombust.cti
View file

@ -1,5 +1,5 @@
#
# see http://reaflow.iwr.uni-heidelberg.de/~Olaf.Deutschmann/ for
# see http://reaflow.iwr.uni-heidelberg.de/~Olaf.Deutschmann/ for
# more about this mechanism
#
#---------------------------------------------------------------------!
@ -22,7 +22,7 @@
# pp. 1747-1754
#----------------------------------------------------------------------
#
# Converted to Cantera format
# Converted to Cantera format
# by ck2cti on Thu Aug 21 07:58:45 2003
#
#----------------------------------------------------------------------
@ -35,13 +35,13 @@ units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol")
# Reactions will be imported from GRI-Mech 3.0, as long as they
# don't involve species not declared here. Transport properties
# will be computed using a mixture-averaged model.
#
#
ideal_gas(name = "gas",
elements = "O H C N Ar",
species = """gri30: H2 H O O2 OH
H2O HO2 H2O2
C CH CH2 CH2(S) CH3 CH4 CO CO2
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
species = """gri30: H2 H O O2 OH
H2O HO2 H2O2
C CH CH2 CH2(S) CH3 CH4 CO CO2
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH AR N2""",
transport = 'Mix',
reactions = 'gri30: all',
@ -74,10 +74,10 @@ ideal_interface(name = "Pt_surf",
species(name = "PT(S)",
atoms = " Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00,
NASA( [ 300.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00] ),
NASA( [ 1000.00, 3000.00], [ 0.000000000E+00, 0.000000000E+00,
NASA( [ 1000.00, 3000.00], [ 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00] )
)
@ -86,10 +86,10 @@ species(name = "PT(S)",
species(name = "H(S)",
atoms = " H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -1.302987700E+00, 5.417319900E-03,
NASA( [ 300.00, 1000.00], [ -1.302987700E+00, 5.417319900E-03,
3.127797200E-07, -3.232853300E-09, 1.136282000E-12,
-4.227707500E+03, 5.874323800E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.069699600E+00, 1.543223000E-03,
NASA( [ 1000.00, 3000.00], [ 1.069699600E+00, 1.543223000E-03,
-1.550092200E-07, -1.657316500E-10, 3.835934700E-14,
-5.054612800E+03, -7.155523800E+00] )
)
@ -98,10 +98,10 @@ species(name = "H(S)",
species(name = "H2O(S)",
atoms = " O:1 H:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -2.765155300E+00, 1.331511500E-02,
NASA( [ 300.00, 1000.00], [ -2.765155300E+00, 1.331511500E-02,
1.012769500E-06, -7.182008300E-09, 2.281377600E-12,
-3.639805500E+04, 1.209814500E+01] ),
NASA( [ 1000.00, 3000.00], [ 2.580305100E+00, 4.957082700E-03,
NASA( [ 1000.00, 3000.00], [ 2.580305100E+00, 4.957082700E-03,
-4.689405600E-07, -5.263313700E-10, 1.199832200E-13,
-3.830223400E+04, -1.740632200E+01] )
)
@ -110,10 +110,10 @@ species(name = "H2O(S)",
species(name = "OH(S)",
atoms = " O:1 H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -2.034088100E+00, 9.366268300E-03,
NASA( [ 300.00, 1000.00], [ -2.034088100E+00, 9.366268300E-03,
6.627521400E-07, -5.207488700E-09, 1.708873500E-12,
-2.531994900E+04, 8.986318600E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.824997300E+00, 3.250156500E-03,
NASA( [ 1000.00, 3000.00], [ 1.824997300E+00, 3.250156500E-03,
-3.119754100E-07, -3.460320600E-10, 7.917147200E-14,
-2.668549200E+04, -1.228089100E+01] )
)
@ -122,10 +122,10 @@ species(name = "OH(S)",
species(name = "CO(S)",
atoms = " C:1 O:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.890746600E+00, 6.813423500E-05,
NASA( [ 300.00, 1000.00], [ 4.890746600E+00, 6.813423500E-05,
1.976881400E-07, 1.238866900E-09, -9.033924900E-13,
-3.229783600E+04, -1.745316100E+01] ),
NASA( [ 1000.00, 3000.00], [ 4.708377800E+00, 9.603729700E-04,
NASA( [ 1000.00, 3000.00], [ 4.708377800E+00, 9.603729700E-04,
-1.180527900E-07, -7.688382600E-11, 1.823200000E-14,
-3.231172300E+04, -1.671959300E+01] )
)
@ -134,10 +134,10 @@ species(name = "CO(S)",
species(name = "CO2(S)",
atoms = " C:1 O:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.690000000E-01, 6.266200000E-03,
NASA( [ 300.00, 1000.00], [ 4.690000000E-01, 6.266200000E-03,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-5.045870000E+04, -4.555000000E+00] ),
NASA( [ 1000.00, 3000.00], [ 4.690000000E-01, 6.266000000E-03,
NASA( [ 1000.00, 3000.00], [ 4.690000000E-01, 6.266000000E-03,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-5.045870000E+04, -4.555000000E+00] )
)
@ -146,10 +146,10 @@ species(name = "CO2(S)",
species(name = "CH3(S)",
atoms = " C:1 H:3 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 1.291921700E+00, 7.267560300E-03,
NASA( [ 300.00, 1000.00], [ 1.291921700E+00, 7.267560300E-03,
9.817947600E-07, -2.047129400E-09, 9.083271700E-14,
-2.574561000E+03, -1.198303700E+00] ),
NASA( [ 1000.00, 3000.00], [ 3.001616500E+00, 5.408450500E-03,
NASA( [ 1000.00, 3000.00], [ 3.001616500E+00, 5.408450500E-03,
-4.053805800E-07, -5.342246600E-10, 1.145188700E-13,
-3.275272200E+03, -1.096598400E+01] )
)
@ -158,10 +158,10 @@ species(name = "CH3(S)",
species(name = "CH2(S)s",
atoms = " C:1 H:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -1.487640400E-01, 5.139628900E-03,
NASA( [ 300.00, 1000.00], [ -1.487640400E-01, 5.139628900E-03,
1.121107500E-06, -8.275545200E-10, -4.457234500E-13,
1.087870000E+04, 5.745188200E+00] ),
NASA( [ 1000.00, 3000.00], [ 7.407612200E-01, 4.803253300E-03,
NASA( [ 1000.00, 3000.00], [ 7.407612200E-01, 4.803253300E-03,
-3.282563300E-07, -4.777978600E-10, 1.007345200E-13,
1.044375200E+04, 4.084208600E-01] )
)
@ -170,10 +170,10 @@ species(name = "CH2(S)s",
species(name = "CH(S)",
atoms = " C:1 H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 8.415748500E-01, 1.309538000E-03,
NASA( [ 300.00, 1000.00], [ 8.415748500E-01, 1.309538000E-03,
2.846457500E-07, 6.386290400E-10, -4.276665800E-13,
2.233280100E+04, 1.145230500E+00] ),
NASA( [ 1000.00, 3000.00], [ -4.824247200E-03, 3.044623900E-03,
NASA( [ 1000.00, 3000.00], [ -4.824247200E-03, 3.044623900E-03,
-1.606609900E-07, -2.904170000E-10, 5.799992400E-14,
2.259521900E+04, 5.667781800E+00] )
)
@ -182,10 +182,10 @@ species(name = "CH(S)",
species(name = "C(S)",
atoms = " C:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 5.892401900E-01, 2.501284200E-03,
NASA( [ 300.00, 1000.00], [ 5.892401900E-01, 2.501284200E-03,
-3.422949800E-07, -1.899434600E-09, 1.019040600E-12,
1.023692300E+04, 2.193701700E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.579282400E+00, 3.652870100E-04,
NASA( [ 1000.00, 3000.00], [ 1.579282400E+00, 3.652870100E-04,
-5.065767200E-08, -3.488485500E-11, 8.808969900E-15,
9.953575200E+03, -3.024049500E+00] )
)
@ -194,10 +194,10 @@ species(name = "C(S)",
species(name = "O(S)",
atoms = " O:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -9.498690400E-01, 7.404230500E-03,
NASA( [ 300.00, 1000.00], [ -9.498690400E-01, 7.404230500E-03,
-1.045142400E-06, -6.112042000E-09, 3.378799200E-12,
-1.320991200E+04, 3.613790500E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.945418000E+00, 9.176164700E-04,
NASA( [ 1000.00, 3000.00], [ 1.945418000E+00, 9.176164700E-04,
-1.122671900E-07, -9.909962400E-11, 2.430769900E-14,
-1.400518700E+04, -1.153166300E+01] )
)
@ -206,16 +206,16 @@ species(name = "O(S)",
#-------------------------------------------------------------------------------
# Reaction data
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1
surface_reaction("H2 + 2 PT(S) => 2 H(S)", [4.45790E+10, 0.5, 0],
surface_reaction("H2 + 2 PT(S) => 2 H(S)", [4.45790E+10, 0.5, 0],
order = "PT(S):1")
# Reaction 2
surface_reaction( "2 H(S) => H2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 67400,
surface_reaction( "2 H(S) => H2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 67400,
coverage = ['H(S)', 0.0, 0.0, -6000.0]))
# Reaction 3
@ -230,8 +230,8 @@ surface_reaction( "O2 + 2 PT(S) => 2 O(S)", stick(2.30000E-02, 0, 0),
options = 'duplicate')
# Reaction 6
surface_reaction( "2 O(S) => O2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 213200,
surface_reaction( "2 O(S) => O2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 213200,
coverage = ['O(S)', 0.0, 0.0, -60000.0]) )
# Reaction 7
@ -259,7 +259,7 @@ surface_reaction( "H(S) + OH(S) <=> H2O(S) + PT(S)", [3.70000E+21, 0, 17400])
surface_reaction( "OH(S) + OH(S) <=> H2O(S) + O(S)", [3.70000E+21, 0, 48200])
# Reaction 15
surface_reaction( "CO + PT(S) => CO(S)", [1.61800E+20, 0.5, 0],
surface_reaction( "CO + PT(S) => CO(S)", [1.61800E+20, 0.5, 0],
order = "PT(S):2")
# Reaction 16
@ -273,7 +273,7 @@ surface_reaction( "CO(S) + O(S) => CO2(S) + PT(S)", [3.70000E+21, 0, 105000])
# Reaction 19
surface_reaction( "CH4 + 2 PT(S) => CH3(S) + H(S)", [4.63340E+20, 0.5, 0],
order = "PT(S):2.3")
order = "PT(S):2.3")
# Reaction 20
surface_reaction( "CH3(S) + PT(S) => CH2(S)s + H(S)",
@ -290,3 +290,11 @@ surface_reaction( "C(S) + O(S) => CO(S) + PT(S)", [3.70000E+21, 0, 62800])
# Reaction 24
surface_reaction( "CO(S) + PT(S) => C(S) + O(S)", [1.00000E+18, 0, 184000])
# Reaction 25 (12/28/2009 HKM added: This is a fictious rxn that is added for numerical stability.
# The issue is that if multiple surface species have a negative concentration, the
# Jacobian for the surface problem will go singular due to the way negative concentrations
# are truncated within Cantera. Adding in unimolecular desorption rxns with neglibigle real
# effects alleviates the problem.)
surface_reaction( "C(S) => C + PT(S)", [3.7E7, 0, 62800])

4
data/inputs/silane.cti
View file

@ -2,8 +2,8 @@ units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
ideal_gas(name='gas',
elements="Si H He",
species="""H2 H HE SIH4 SI
SIH SIH2 SIH3 H3SISIH SI2H6
species="""H2 H HE SIH4 SI
SIH SIH2 SIH3 H3SISIH SI2H6
H2SISIH2 SI3H8 SI2 SI3""",
reactions='all',
initial_state=state(temperature=300.0, pressure=OneAtm))

4
data/inputs/silicon.cti
View file

@ -13,10 +13,10 @@ stoichiometric_solid(name = "silicon",
species(name = "Si(cr)",
atoms = " Si:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ -1.291769120E-01, 1.472031390E-02,
NASA( [ 200.00, 1000.00], [ -1.291769120E-01, 1.472031390E-02,
-2.765101600E-05, 2.418782510E-08, -7.934529120E-12,
-4.155164170E+02, -3.595700080E-01] ),
NASA( [ 1000.00, 1690.00], [ 1.755473820E+00, 3.172854970E-03,
NASA( [ 1000.00, 1690.00], [ 1.755473820E+00, 3.172854970E-03,
-2.782364020E-06, 1.264580650E-09, -2.171284640E-13,
-6.286573630E+02, -8.553411770E+00] )
)

4
data/inputs/silicon_carbide.cti
View file

@ -13,10 +13,10 @@ stoichiometric_solid(name = "silicon_carbide",
species(name = "SiC(b)",
atoms = " Si:1 C:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -2.471590700E+00, 3.069378300E-02,
NASA( [ 300.00, 1000.00], [ -2.471590700E+00, 3.069378300E-02,
-4.926308500E-05, 3.862638900E-08, -1.176162100E-11,
-9.069126000E+03, 8.800921400E+00] ),
NASA( [ 1000.00, 4000.00], [ 3.797480900E+00, 3.187288600E-03,
NASA( [ 1000.00, 4000.00], [ 3.797480900E+00, 3.187288600E-03,
-1.450233400E-06, 3.154974400E-10, -2.615899100E-14,
-1.029193700E+04, -2.106779100E+01] )
)

4
data/inputs/water.cti
View file

@ -24,7 +24,7 @@ stoichiometric_liquid(name = "liquid_water",
species(name = "H2O(S)",
atoms = " H:2 O:1 ",
thermo = (
NASA( [ 200.00, 273.15], [ 5.296779700E+00, -6.757492470E-02,
NASA( [ 200.00, 273.15], [ 5.296779700E+00, -6.757492470E-02,
5.169421090E-04, -1.438533600E-06, 1.525647940E-09,
-3.622665570E+04, -1.792204280E+01] )
)
@ -33,7 +33,7 @@ species(name = "H2O(S)",
species(name = "H2O(L)",
atoms = " H:2 O:1 ",
thermo = (
NASA( [ 273.15, 600.00], [ 7.255750050E+01, -6.624454020E-01,
NASA( [ 273.15, 600.00], [ 7.255750050E+01, -6.624454020E-01,
2.561987460E-03, -4.365919230E-06, 2.781789810E-09,
-4.188654990E+04, -2.882801370E+02] )
)

2
data/thermo/nasathermo.dat
View file

@ -1849,7 +1849,7 @@ LiO J 3/64LI 1.O 1. 0. 0.G 300.000 5000.000 22.94040 1
LiO- J12/67LI 1.O 1.E 1. 0.G 300.000 5000.000 22.94095 1
4.18102170E+00 4.17850000E-04-1.50248450E-07 2.83977320E-11-1.97891810E-15 2
-9.38497020E+03-1.42392337E-01 2.85158660E+00 5.01698800E-03-5.95474750E-06 3
3.03994510E-09-4.78729690E-13-9.07780760E+03 6.45947067E+00-8.05144594E+03 4
03994510E-09-4.78729690E-13-9.07780760E+03 6.45947067E+00-8.05144594E+03 4
LiOH J 6/71LI 1.O 1.H 1. 0.G 300.000 5000.000 23.94834 1
5.50969570E+00 1.36854640E-03-3.94414690E-07 5.23321950E-11-2.59586760E-15 2
-2.98992310E+04-6.50701600E+00 3.34623000E+00 1.17872530E-02-1.82526570E-05 3

95
doc/SConscript
View file

@ -1,4 +1,3 @@
from __future__ import print_function
from buildutils import *
Import('env', 'build', 'install')
@ -8,7 +7,6 @@ localenv = env.Clone()
from collections import namedtuple
Page = namedtuple('Page', ['name', 'title', 'objects'])
# Set up functions to pseudo-autodoc the MATLAB toolbox
def extract_matlab_docstring(mfile, level):
"""
@ -29,7 +27,7 @@ def extract_matlab_docstring(mfile, level):
elif level == 1:
docstring = " .. mat:function:: "
else:
print("Unknown level for MATLAB documentation.")
print "Unknown level for MATLAB documentation."
sys.exit(1)
# The leader is the number of spaces at the beginning of a regular line
@ -68,10 +66,9 @@ def extract_matlab_docstring(mfile, level):
return docstring + '\n'
def get_function_name(str):
"""
Return the Matlab function or classdef signature, assuming that
Return the function or classdef signature, assuming that
the string starts with either 'function ' or 'classdef '.
"""
if str.startswith('function '):
@ -79,7 +76,7 @@ def get_function_name(str):
elif str.startswith('classdef '):
sig = str[len('classdef '):]
else:
print("Unknown function declaration in MATLAB document", str)
print "Unknown function declaration in MATLAB document", str
# Split the function signature on the equals sign, if it exists.
# We don't care about what comes before the equals sign, since
@ -100,8 +97,8 @@ if localenv['doxygen_docs']:
mglob(env, '#src/cantera/*', 'h', 'cpp'))
env.Alias('doxygen', docs)
install(localenv.RecursiveInstall, '$inst_docdir/doxygen/html',
'#/build/docs/doxygen/html', exclude=['\\.map', '\\.md5'])
install('$inst_docdir/doxygen/html',
mglob(localenv, '#/build/docs/doxygen/html', 'html', 'svg', 'css', 'png'))
if localenv['sphinx_docs']:
localenv['SPHINXBUILD'] = Dir('#build/docs/sphinx')
@ -112,44 +109,65 @@ if localenv['sphinx_docs']:
'${sphinx_cmd} -b html -d ${SPHINXBUILD}/doctrees ${SPHINXSRC} ${SPHINXBUILD}/html'))
env.Alias('sphinx', sphinxdocs)
# Python examples: Create individual documentation pages with the source
# for each example
example_root = Dir('#interfaces/cython/cantera/examples').abspath
for subdir in subdirs(example_root):
for f in mglob(env, pjoin(example_root, subdir), 'py'):
tmpenv = env.Clone()
tmpenv['script_name'] = f.name
tmpenv['script_path'] = '../../../../interfaces/cython/cantera/examples/%s/%s' % (subdir, f.name)
b = tmpenv.SubstFile('#doc/sphinx/cython/examples/%s_%s.rst' % (subdir, f.name[:-3]),
'#doc/sphinx/cython/example-script.rst.in')
build(b)
localenv.Depends(sphinxdocs, b)
# Create a list of MATLAB classes to document. This uses the NamedTuple
# structure defined at the top of the file. The @Data and @Utilities
# classes are fake classes for the purposes of documentation only. Each
# Page represents one html page of the documentation.
pages = [
Page('importing', 'Objects Representing Phases',
['@Solution', '@Mixture', '@Interface', '@Pure Fluid Phases']),
Page('importing', 'Importing Phase Objects',
['@Solution', '@Mixture',]
),
Page('thermodynamics', 'Thermodynamic Properties',
['@ThermoPhase']),
['@ThermoPhase']
),
Page('kinetics', 'Chemical Kinetics', ['@Kinetics']),
Page('transport', 'Transport Properties', ['@Transport']),
Page('zero-dim', 'Zero-Dimensional Reactor Networks',
['@Func', '@Reactor', '@ReactorNet', '@FlowDevice', '@Wall']),
Page('one-dim', 'One-Dimensional Reacting Flows', ['1D/@Domain1D', '1D/@Stack']),
Page('data', 'Physical Constants', ['@Data']),
Page('utilities', 'Utility Functions', ['@Utilities', '@XML_Node']),
['@Func', '@Reactor', '@ReactorNet', '@FlowDevice', '@Wall']
),
Page('one-dim', 'One-Dimensional Reacting Flows',
['1D/@Domain1D', '1D/@Stack']
),
Page('data', 'Built-In Thermochemical Data',
['@Data']
),
Page('utilities', 'Utility Functions',
['@Utilities', '@XML_Node']
),
Page('interface', 'Interfaces', ['@Interface']),
]
# Create a dictionary of extra files associated with each class. These
# files are listed relative to the top directory interfaces/matlab/cantera
extra = {
'@Solution': ['IdealGasMix.m', 'GRI30.m', 'Air.m'],
'@Pure Fluid Phases': ['CarbonDioxide.m', 'HFC134a.m', 'Hydrogen.m',
'Methane.m', 'Nitrogen.m', 'Oxygen.m', 'Water.m'],
'@Solution': ['IdealGasMix.m', 'importPhase.m',],
'@Func': ['gaussian.m', 'polynom.m'],
'@Reactor': ['ConstPressureReactor.m',
'FlowReactor.m', 'IdealGasConstPressureReactor.m',
'IdealGasReactor.m', 'Reservoir.m'],
'FlowReactor.m', 'IdealGasConstPressureReactor.m',
'IdealGasReactor.m', 'Reservoir.m'],
'@FlowDevice': ['MassFlowController.m', 'Valve.m'],
'1D/@Domain1D': ['1D/AxiStagnFlow.m', '1D/AxisymmetricFlow.m',
'1D/Inlet.m', '1D/Outlet.m', '1D/OutletRes.m',
'1D/Surface.m', '1D/SymmPlane.m'],
'1D/@Stack': ['1D/FreeFlame.m', '1D/CounterFlowDiffusionFlame.m'],
'1D/Inlet.m', '1D/Outlet.m', '1D/OutletRes.m',
'1D/Surface.m', '1D/SymmPlane.m'],
'1D/@Stack': ['1D/FreeFlame.m', '1D/npflame_init.m'],
'@Interface': ['importEdge.m', 'importInterface.m'],
'@Data': ['gasconstant.m', 'oneatm.m'],
'@Utilities': ['adddir.m', 'ck2cti.m', 'cleanup.m', 'geterr.m',
'getDataDirectories.m', 'canteraVersion.m',
'canteraGitCommit.m']
'@Data': ['air.m', 'constants.m', 'gasconstant.m', 'GRI30.m',
'Hydrogen.m', 'Methane.m', 'Nitrogen.m', 'oneatm.m',
'Oxygen.m', 'Water.m'],
'@Utilities': ['adddir.m', 'ck2cti.m', 'cleanup.m', 'geterr.m',]
}
# These files do not need to be documented in the MATLAB classes because they
@ -164,7 +182,7 @@ if localenv['sphinx_docs']:
# Set the title header
title = page.title
tempenv['title'] = '='*len(title) + '\n' + title + '\n' + '='*len(title)
tempenv['title'] = '='*len(title) + '\n' + title + '\n' + '='*len(title)
doc = ''
# The base directory of the MATLAB toolbox relative to the sphinx build directory
@ -199,11 +217,24 @@ if localenv['sphinx_docs']:
# every time the source is changed, we don't want to have to commit the
# change in the rst file as well as the source - too much code churn. So
# we use a template and a SubstFile directive.
c = tempenv.SubstFile('#doc/sphinx/matlab/%s.rst' % page.name,
'#doc/sphinx/matlab/matlab-template.rst.in')
c = tempenv.SubstFile('#doc/sphinx/matlab/code-docs/%s.rst' % page.name,
'#doc/sphinx/matlab/matlab-template.rst.in')
build(c)
localenv.Depends(sphinxdocs, c)
# Matlab examples: create individual documentation pages with the source
# for each example
for f in mglob(env, '#samples/matlab', 'm'):
tmpenv = env.Clone()
tmpenv['script_name'] = f.name
tmpenv['script_path'] = '../../../../samples/matlab/%s' % f.name
if f.name.startswith('tut'):
b = tmpenv.SubstFile('#doc/sphinx/matlab/tutorials/%s.rst' % f.name[:-2],
'#doc/sphinx/matlab/example-script.rst.in')
else:
b = tmpenv.SubstFile('#doc/sphinx/matlab/examples/%s.rst' % f.name[:-2],
'#doc/sphinx/matlab/example-script.rst.in')
build(b)
localenv.Depends(sphinxdocs, b)
localenv.AlwaysBuild(sphinxdocs)
install(localenv.RecursiveInstall, '$inst_docdir/sphinx/html',
'#/build/docs/sphinx/html')

BIN
doc/ctdeploy_key.enc
View file

Binary file not shown.

3
doc/doxygen/Cantera.txt
View file

@ -3,4 +3,7 @@
Use the menu at the top to view detailed documentation of the code.
\ref thermopage
*/

47
doc/doxygen/Doxyfile
View file

@ -15,7 +15,7 @@
#---------------------------------------------------------------------------
USE_MATHJAX = YES
MATHJAX_RELPATH = https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5
MATHJAX_RELPATH = https://cdn.mathjax.org/mathjax/latest
# This tag specifies the encoding used for all characters in the config file
# that follow. The default is UTF-8 which is also the encoding used for all
@ -34,7 +34,13 @@ PROJECT_NAME = Cantera
# This could be handy for archiving the generated documentation or
# if some version control system is used.
PROJECT_NUMBER = 2.5.0a3
PROJECT_NUMBER = 2.2a
# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute)
# base path where the generated documentation will be put.
# If a relative path is entered, it will be relative to the location
# where doxygen was started. If left blank the current directory will be used.
# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute)
# base path where the generated documentation will be put.
@ -50,7 +56,7 @@ OUTPUT_DIRECTORY = build/docs/doxygen
# source files, where putting all generated files in the same directory would
# otherwise cause performance problems for the file system.
CREATE_SUBDIRS = YES
CREATE_SUBDIRS = NO
# The OUTPUT_LANGUAGE tag is used to specify the language in which all
# documentation generated by doxygen is written. Doxygen will use this
@ -565,7 +571,8 @@ WARN_LOGFILE =
# directories like "/usr/src/myproject". Separate the files or directories
# with spaces.
INPUT = src/base \
INPUT = src/apps \
src/base \
src/equil \
src/kinetics \
src/numerics \
@ -604,7 +611,7 @@ RECURSIVE = YES
# excluded from the INPUT source files. This way you can easily exclude a
# subdirectory from a directory tree whose root is specified with the INPUT tag.
EXCLUDE = include/cantera/ext
EXCLUDE =
# The EXCLUDE_SYMLINKS tag can be used select whether or not files or
# directories that are symbolic links (a Unix filesystem feature) are excluded
@ -618,7 +625,7 @@ EXCLUDE_SYMLINKS = NO
# against the file with absolute path, so to exclude all test directories
# for example use the pattern */test/*
EXCLUDE_PATTERNS =
EXCLUDE_PATTERNS = */build/*
# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
# (namespaces, classes, functions, etc.) that should be excluded from the
@ -634,7 +641,8 @@ EXCLUDE_SYMBOLS = std::*
EXAMPLE_PATH = samples \
data/inputs \
doc/doxygen
doc/doxygen \
doc/sphinx/cxx-guide
# If the value of the EXAMPLE_PATH tag contains directories, you can use the
# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp
@ -1163,7 +1171,7 @@ MAN_LINKS = NO
# generate an XML file that captures the structure of
# the code including all documentation.
GENERATE_XML = YES
GENERATE_XML = NO
# The XML_OUTPUT tag is used to specify where the XML pages will be put.
# If a relative path is entered the value of OUTPUT_DIRECTORY will be
@ -1171,6 +1179,18 @@ GENERATE_XML = YES
XML_OUTPUT = xml
# The XML_SCHEMA tag can be used to specify an XML schema,
# which can be used by a validating XML parser to check the
# syntax of the XML files.
XML_SCHEMA =
# The XML_DTD tag can be used to specify an XML DTD,
# which can be used by a validating XML parser to check the
# syntax of the XML files.
XML_DTD =
# If the XML_PROGRAMLISTING tag is set to YES Doxygen will
# dump the program listings (including syntax highlighting
# and cross-referencing information) to the XML output. Note that
@ -1377,6 +1397,17 @@ HIDE_UNDOC_RELATIONS = YES
HAVE_DOT = YES
# By default doxygen will write a font called FreeSans.ttf to the output
# directory and reference it in all dot files that doxygen generates. This
# font does not include all possible unicode characters however, so when you need
# these (or just want a differently looking font) you can specify the font name
# using DOT_FONTNAME. You need need to make sure dot is able to find the font,
# which can be done by putting it in a standard location or by setting the
# DOTFONTPATH environment variable or by setting DOT_FONTPATH to the directory
# containing the font.
DOT_FONTNAME = FreeSans
# The DOT_FONTSIZE tag can be used to set the size of the font of dot graphs.
# The default size is 10pt.

37
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@ -89,9 +89,13 @@
* class listed above. These classes assume that there exists a standard state
* for each species in the phase, where the Thermodynamic functions are specified
* as a function of temperature and pressure. Standard state objects for each
* species are all derived from the PDSS virtual base class. In turn, these
* standard states may employ reference state calculation to aid in their
* calculations. However, there are some PDSS objects which do not employ
* species are all derived from the PDSS virtual base class. Calculators for these
* standard state, which coordinate the calculation for all of the species
* in a phase, are all derived from the virtual base class VPSSMgr.
* In turn, these standard states may employ reference state calculation to
* aid in their calculations. And the VPSSMgr calculators may also employ
* SimpleThermo calculators to help in calculating the properties for all of the
* species in a phase. However, there are some PDSS objects which do not employ
* reference state calculations. An example of this is real equation of state for
* liquid water used within the calculation of brine thermodynamics.
* In general, the independent variables that completely describe the state of the
@ -136,7 +140,7 @@
* phase density or the phase pressure.
* Lists of classes in this group are given below.
*
* - StoichSubstance in StoichSubstance.h
* - StoichSubstanceSSTP in StoichSubstanceSSTP.h
* - WaterSSTP in WaterSSTP.h
*
* The reader may note that there are duplications in functionality in the
@ -493,6 +497,15 @@
* pick a manager, i.e., a derivative of the SpeciesThermo
* object, to use.
*
* If a temperature and pressure dependent standard state is needed
* then a call to VPSSMgrFactory::newVPSSMgr()
* is made in order
* pick a manager, i.e., a derivative of the VPSSMgr
* object, to use. Along with the VPSSMgr designation comes a
* determination of whether there is an accompanying SpeciesThermo
* and what type of SpeciesThermo object to use in the
* VPSSMgr calculations.
*
* Once these determinations are made, the %ThermoPhase object is
* ready to start reading in the species information, which includes
* all of the available standard state information about the
@ -511,9 +524,16 @@
* call to read the XML data from the input file and install the
* correct SpeciesThermoInterpType object into the SpeciesThermo object.
*
* Within installSpecies(), for standard states, derived PDSS object is created
* and installed into the VPStandardStateTP list containing all of the PDSS
* objects for that phase.
* Within installSpecies(), for standard states, the routine,
* SpeciesThermoFactory::installVPThermoForSpecies() is
* called. However, this is just a shell routine for calling
* the VPSSMgr's derived VPSSMgr::createInstallPDSS() routine.
* Within the VPSSMgr::createInstallPDSS() routine of the derived VPSSMgr's
* object, the XML data from the input file is read and the
* calculations for the species standard state is installed.
* Additionally, the derived PDSS object is created and installed
* into the VPStandardStateTP list containing all of the PDSS objects
* for that phase.
*
* Now that all of the species standard states are read in and
* installed into the ThermoPhase object, control once again
@ -554,6 +574,9 @@
* In general, factory routines throw specific errors when encountering
* unknown thermodynamics models in XML files. All of the error classes
* derive from the class, CanteraError.
* The newVPSSMgr() routines throws the UnknownVPSSMgr class error when
* they encounter an unknown string in the XML input file specifying the
* VPSSMgr class to use.
*
* Many of the important member functions in factory routines are
* virtual classes. This means that a user may write their own

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@ -1,162 +1,10 @@
{%- set render_sidebar = (not embedded) and (not theme_nosidebar|tobool) and (sidebars != []) %}
{% block doctype %}
<!DOCTYPE html>
{% extends "!layout.html" %}
{% block relbar1 %}
<div style="background-color: white; text-align: left; padding: 10px 10px 15px 15px">
<a href="{{ pathto('index') }}">
<img src="{{pathto("_static/cantera-logo.png", 1) }}" border="0" alt="Cantera"/></a>
</div>
{{ super() }}
{% endblock %}
<html prefix="
og: http://ogp.me/ns# article: http://ogp.me/ns/article#
"
lang="en">
{%- macro script() %}
<script type="text/javascript" id="documentation_options" data-url_root="{{ pathto('', 1) }}" src="{{ pathto('_static/documentation_options.js', 1) }}"></script>
{%- for scriptfile in script_files %}
{%- if scriptfile.startswith("https://cdn.jsdelivr.net") %}
<script defer type="text/javascript" src="{{ pathto(scriptfile, 1) }}"></script>
{%- else %}
<script type="text/javascript" src="{{ pathto(scriptfile, 1) }}"></script>
{%- endif %}
{%- endfor %}
{%- endmacro %}
{%- macro css() %}
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/4.1.2/css/bootstrap.min.css" media="none" onload="this.media='all'" integrity="sha384-Smlep5jCw/wG7hdkwQ/Z5nLIefveQRIY9nfy6xoR1uRYBtpZgI6339F5dgvm/e9B" crossorigin="anonymous" />
<link rel="stylesheet" href="{{ pathto('_static/' + style, 1) }}" type="text/css" />
<link rel="stylesheet" href="{{ pathto('_static/pygments.css', 1) }}" type="text/css" />
{%- for css in css_files %}
{%- if css|attr("rel") %}
<link rel="{{ css.rel }}" href="{{ pathto(css.filename, 1) }}" media="none" onload="this.media='all'" type="text/css"{% if css.title is not none %} title="{{ css.title }}"{% endif %} />
{%- else %}
<link rel="stylesheet" href="{{ pathto(css, 1) }}" media="none" onload="this.media='all'" type="text/css" />
{%- endif %}
{%- endfor %}
{%- endmacro %}
{%- macro sidebar() %}
{%- if render_sidebar %}
<div class="sphinxsidebar" role="navigation" aria-label="main navigation">
<div class="sphinxsidebarwrapper">
{%- for sidebartemplate in sidebars %}
{%- include sidebartemplate %}
{%- endfor %}
</div>
</div>
{%- endif %}
{%- endmacro %}
<head>
<meta charset="utf-8">
<meta name="viewport" content="width=device-width, initial-scale=1">
<title>{{ title|e }} | Cantera </title>
{%- block csss %}
{{- css() }}
{%- endblock %}
{%- if not embedded %}
{%- block scripts %}
{{- script() }}
{%- endblock %}
{%- if use_opensearch %}
<link rel="search" type="application/opensearchdescription+xml"
title="{% trans docstitle=docstitle|e %}Search within {{ docstitle }}{% endtrans %}"
href="{{ pathto('_static/opensearch.xml', 1) }}"/>
{%- endif %}
<link rel="shortcut icon" href="/assets/img/favicon.ico" sizes="16x16"/>
{%- endif %}
{% if theme_canonical_url %}
<link rel="canonical" href="{{ theme_canonical_url }}{{ pagename }}.html"/>
{% endif %}
{%- if hasdoc('search') %}
<link rel="search" title="{{ _('Search') }}" href="{{ pathto('search') }}" />
{%- endif %}
{%- if hasdoc('copyright') %}
<link rel="copyright" title="{{ _('Copyright') }}" href="{{ pathto('copyright') }}" />
{%- endif %}
{%- block extrahead %} {% endblock %}
</head>
<body>
<a href="#content" class="sr-only sr-only-focusable">Skip to main content</a>
<!-- Menubar -->
<nav class="navbar navbar-expand-md navbar-light bg-light static-top mb-4">
<div class="container"><!-- This keeps the margins nice -->
<a class="navbar-brand" href="/index.html">
<img src="/assets/img/cantera-logo.png" alt="Cantera" id="logo" class="d-inline-block align-top">
</a>
<button class="navbar-toggler" type="button" data-toggle="collapse" data-target="#bs-navbar" aria-controls="bs-navbar" aria-expanded="false" aria-label="Toggle navigation">
<span class="navbar-toggler-icon"></span>
</button>
<div class="collapse navbar-collapse" id="bs-navbar">
<ul class="navbar-nav ml-auto">
<li class="nav-item">
<a href="/install/index.html" class="nav-link">Install</a>
</li>
<li class="nav-item">
<a href="/tutorials/index.html" class="nav-link">Tutorials</a>
</li>
<li class="nav-item">
<a href="/examples/index.html" class="nav-link">Examples</a>
</li>
<li class="nav-item">
<a href="/community.html" class="nav-link">Community</a>
</li>
<li class="nav-item">
<a href="/science/index.html" class="nav-link">Science</a>
</li>
<li class="nav-item">
<a href="/documentation/index.html" class="nav-link">Documentation</a>
</li>
<li class="nav-item">
<a href="/blog/index.html" class="nav-link">Blog</a>
</li>
</ul>
</div><!-- /.navbar-collapse -->
</div><!-- /.container -->
</nav>
<!-- End of Menubar -->
<div class="container" id="content">
<div class="body-content">
<!--Body content-->
{% block content %}
<div class="document">
{% block document %}
<div class="documentwrapper">
{%- if render_sidebar %}
<div class="bodywrapper">
{%- endif %}
<div class="body" role="main">
{% block body %} {% endblock %}
</div>
{%- if render_sidebar %}
</div>
{%- endif %}
</div>
{% endblock %} <!-- end of block document -->
{%- block sidebar2 %}{{ sidebar() }}{% endblock %}
<div class="clearer"></div>
</div>
{% endblock %} <!--End of block content-->
<div class="footer">
{% if show_copyright %}&copy;{{ copyright }}.{% endif %}
{% if theme_show_powered_by|lower == 'true' %}
{% if show_copyright %}|{% endif %}
Powered by <a href="http://sphinx-doc.org/">Sphinx {{ sphinx_version }}</a>
&amp; <a href="https://github.com/bitprophet/alabaster">Alabaster {{ alabaster_version }}</a>
{% endif %}
{%- if show_source and has_source and sourcename %}
{% if show_copyright or theme_show_powered_by %}|{% endif %}
<a href="{{ pathto('_sources/' + sourcename, true)|e }}"
rel="nofollow">{{ _('Page source') }}</a>
{%- endif %}
</div>
</div>
</div>
<script async="async" src="https://cdnjs.cloudflare.com/ajax/libs/popper.js/1.14.3/umd/popper.min.js" integrity="sha256-98vAGjEDGN79TjHkYWVD4s87rvWkdWLHPs5MC3FvFX4=" crossorigin="anonymous"></script>
<script async="async" src="https://maxcdn.bootstrapcdn.com/bootstrap/4.1.2/js/bootstrap.min.js" integrity="sha384-o+RDsa0aLu++PJvFqy8fFScvbHFLtbvScb8AjopnFD+iEQ7wo/CG0xlczd+2O/em" crossorigin="anonymous"></script>
</body>
</html>

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<div id="numfocus">
<h3>Donate to Cantera</h3>
<a href="https://numfocus.salsalabs.org/donate-to-cantera/index.html">
<img src="{{pathto("_static/powered_by_NumFOCUS.png", 1) }}" border="0" alt="NumFOCUS"/></a>
</div>

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@ -0,0 +1,523 @@
.. _sec-compiling:
*************************
Cantera Compilation Guide
*************************
.. toctree::
:hidden:
SCons Configuration Options <configuring>
This guide contains instructions for compiling Cantera on the following
operating systems:
* Linux
* Ubuntu 12.04 LTS (Lucid Lynx) or newer
* Debian 6.0 (Squeeze) or newer
* Windows Vista, Windows 7, or Windows 8 (32-bit or 64-bit versions)
* OS X 10.9 (Mavericks) or OS X 10.10 (Yosemite).
In addition to the above operating systems, Cantera should work on any
Unix-like system where the necessary prerequisites are available, but some
additional configuration may be required.
Installation Prerequisites
==========================
Linux
-----
* For Ubuntu or Debian users, the following packages should be installed using
your choice of package manager::
g++ python scons libboost-all-dev libsundials-serial-dev
* Building the python module also requires::
cython python-dev python-numpy python-numpy-dev
* Checking out the source code from version control requires Git (install
``git``).
* The minimum compatible Cython version is 0.17. If your distribution does not
contain a suitable version, you may be able to install a more recent version
using `easy_install` or `pip`.
* Building the Fortran interface also requires gfortran or another supported
Fortran compiler.
* Users of other distributions should install the equivalent packages, which
may have slightly different names.
Windows
-------
There are a number of requirements for the versions of software to install
depending on which interfaces (Python, Matlab) you want to build and what
architecture (32-bit or 64-bit) you want to use. See :ref:`sec-dependencies` for
the full list of dependencies.
* The build process will produce a Python module compatible with the version of
Python used for the compilation. To generate different modules for other
versions of Python, you will need to install those versions of Python and
recompile.
* If you want to build the Matlab toolbox and you have a 64-bit copy of
Windows, by default you will be using a 64-bit copy of Matlab, and therefore
you need to compile Cantera in 64-bit mode. For simplicity, it is highly
recommended that you use a 64-bit version of Python to handle this
automatically.
* There is no 64-bit installer for SCons under Windows, so you will need to
download the ZIP version. After extracting it, start a command prompt in the
unzipped folder and run::
python setup.py install
* It is generally helpful to have SCons and Python in your PATH. This can
usually be accomplished by adding the top-level Python directory
(e.g. ``C:\Python27``) to your PATH. This is accessible from::
Control Panel > System and Security > System > Advanced System Settings > Environment Variables
* In order to use SCons to install Cantera to a system folder (e.g. ``C:\Program
Files\Cantera``) you must run the ``scons install`` command in a command
prompt that has been launched by selecting the *run as administrator* option.
OS X
----
* Download and install Xcode from the App Store
* From a Terminal, run::
sudo xcode-select --install
and agree to the Xcode license agreement
* If you don't have numpy version >= 1.3, you can install a recent version with::
sudo easy_install -U numpy
* If you want to build Cantera with Fortran 90 support, download gfortran from::
http://gcc.gnu.org/wiki/GFortranBinaries#MacOS
* Download scons-2.x.y.tar.gz from scons.org and extract the contents. Install with either::
sudo python setup.py install
to install for all users, or::
python setup.py install --user
to install to a location in your home directory.
Downloading the Cantera source code
===================================
Stable Release
--------------
* Option 1: Download the most recent source tarball from `SourceForge
<https://sourceforge.net/projects/cantera/files/cantera/>`_ and extract the
contents.
* Option 2: Check out the code using Git::
git clone https://github.com/Cantera/cantera.git
cd cantera
git checkout 2.1
Development Version
-------------------
* Check out the code using Git::
git clone https://github.com/Cantera/cantera.git
Determine configuration options
===============================
General
-------
* run ``scons help`` to see a list all configuration options for Cantera, or
see :ref:`scons-config`.
* Configuration options are specified as additional arguments to the ``scons``
command, e.g.::
scons build -j4 blas_lapack_libs=lapack,blas
* If the prerequisites are installed in standard locations, the default values
should work.
* If you installed Sundials to a non-standard location (e.g. the libraries
aren't in /usr/lib), you will need to specify the options::
sundials_include=/path/to/sundials/include
sundials_libdir=/path/to/sundials/lib
* If you want to build the Matlab toolbox, you will need to specify the path
to the Matlab installation, e.g.::
matlab_path=/opt/MATLAB/R2011a
matlab_path="C:\Program Files\MATLAB\R2011a"
matlab_path=/Applications/MATLAB_R2011a.app
The above paths are typical defaults on Linux, Windows, and OS X,
respectively.
* SCons saves configuration options specified on the command line in the file
**cantera.conf** in the root directory of the source tree, so generally it is
not necessary to respecify configuration options when rebuilding Cantera. To
unset a previously set configuration option, either remove the corresponding
line from cantera.conf or use the syntax::
option_name=
* Sometimes, changes in your environment can cause SCons's configuration tests
(e.g. checking for libraries or compiler capabilities) to unexpectedly fail.
To force SCons to re-run these tests rather than trusting the cached results,
run scons with the option ``--config=force``.
Python Module
-------------
Cantera 2.1 introduces a new Python module implemented using Cython. This new
module provides support for both Python 2.x and Python 3.x. It also features a
redesigned API that simplifies many operations and aims to provide a more
"Pythonic" interface to Cantera.
Building the new Python module requires the Cython package for Python.
The Cython module is compatible with the following Python versions: 2.6, 2.7,
3.1, 3.2, and 3.3. Support for Python 2.6 and Python 3.1 requires the ``scipy``
and ``unittest2`` packages to be installed as well (see :ref:`sec-dependencies`)
to provide certain features that are included in the standard
library in more recent versions.
Building for Python 2
.....................
By default, SCons will attempt to build the Cython-based Python module for
Python 2, if both Numpy and Cython are installed.
Building for Python 3
.....................
If SCons detects a Python 3 interpreter installed in a default location
(i.e. ``python3`` is on the path), it will try to build the new Python module
for Python 3. The following SCons options control how the Python 3 module is
built::
python3_package=[y|n]
python3_cmd=/path/to/python3/interpreter
python3_array_home=/path/to/numpy
python3_prefix=/path/to/cantera/module
Note that even when building the Python 3 Cantera module, you should still use
Python 2 with SCons, as SCons does not currently support Python 3.
Windows (MSVC)
--------------
* In Windows there aren't any proper default locations for many of the packages
that Cantera depends on, so you will need to specify these paths explicitly.
* Remember to put double quotes around any paths with spaces in them, e.g.
"C:\Program Files".
* By default, SCons attempts to use the same architecture as the copy of Python
that is running SCons, and the most recent installed version of the Visual
Studio compiler. If you aren't building the Python module, you can override
this with the configuration options ``target_arch`` and ``msvc_version``.
.. note::
The ``cantera.conf`` file uses the backslash character ``\`` as an escape
character. When modifying this file, backslashes in paths need to be escaped
like this: ``boost_inc_dir = 'C:\\Program Files (x86)\\boost\\include'``
This does not apply to paths specified on the command line. Alternatively,
you can use forward slashes in paths.
Windows (MinGW)
---------------
* To compile with MinGW, use the SCons command line option::
toolchain=mingw
* The version of MinGW from http://www.mingw.org is 32-bit only, and therefore
cannot be used to build a 64-bit Python module. Versions of MinGW that provide
a 64-bit compiler are available from http://mingw-w64.sourceforge.net/ .
OS X
----
* The Accelerate framework is automatically used to provide optimized versions
of BLAS and LAPACK, so the ``blas_lapack_libs`` option should generally be
left unspecified.
Intel Compilers
---------------
* Before compiling Cantera, you may need to set up the appropriate environment
variables for the Intel compiler suite, e.g.::
source /opt/intel/bin/compilervars.sh intel64
* For the Intel compiler to work with SCons, these environment variables need
to be passed through SCons by using the command line option::
env_vars=all
* If you want to use the Intel MKL versions of BLAS and LAPACK, you will need
to provide additional options. The following are typically correct on
64-bit Linux systems::
blas_lapack_libs=mkl_rt blas_lapack_dir=$(MKLROOT)/lib/intel64
Your final SCons call might then look something like::
scons build env_vars=all CC=icc CXX=icpc F90=ifort F77=ifort blas_lapack_libs=mkl_rt blas_lapack_dir=$(MKLROOT)/lib/intel64
When installing Cantera after building with the Intel compiler, the normal
method of using ``sudo`` to install Cantera will not work because ``sudo``
does not pass the environment variables needed by the Intel compiler.
Instead, you will need to do something like::
scons build ...
sudo -s
source /path/to/compilervars.sh intel64
scons install
exit
Compile Cantera & Test
======================
* Run scons with the list of desired configuration options, e.g.::
scons build optimize=n blas_lapack_libs=blas,lapack prefix=/opt/cantera
* If Cantera compiles successfully, you should see a message that looks like::
*******************************************************
Compilation completed successfully.
- To run the test suite, type 'scons test'.
- To install, type '[sudo] scons install'.
*******************************************************
* If you do not see this message, check the output for errors to see what went
wrong.
* Cantera has a series of tests that can be run with the command::
scons test
* When the tests finish, you should see a summary indicating the number of
tests that passed and failed.
* If you have tests that fail, try looking at the following to determine the
source of the error:
* Messages printed to the console while running scons test
* Output files generated by the tests
Building Documentation
----------------------
* To build the Cantera HTML documentation, run the commands::
scons doxygen
scons sphinx
or append the options `sphinx_docs=y` and `doxygen_docs=y` to the build
command, e.g.::
scons build doxygen_docs=y sphinx_docs=y
MinGW Compilation problems
--------------------------
* If you get a compiler error while compiling some of the "f2c" code, then your
version of MinGW has a problem with the order of its internal include paths,
such that it sees the GCC float.h before its own special version. To fix this
problem edit the GCC float.h located at (roughly)::
c:\MinGW\lib\gcc\mingw32\4.6.1\include\float.h
and add the following just before the end (before the final #endif)
.. code-block:: c++
#ifndef _MINGW_FLOAT_H_
#include_next <float.h>
#endif
.. _sec-dependencies:
Software used by Cantera
========================
This section lists the versions of third-party software that are required to
build and use Cantera.
Compilers
---------
You must have one of the following C++ compilers installed on your system. A
Fortran compiler is required only if you plan to use Cantera from a Fortran
program.
* GNU compilers (C/C++/Fortran)
* Known to work with version 4.8; Expected to work with version >= 4.4
* Clang/LLVM (C/C++)
* Known to work with versions 3.3 through 3.5. Expected to work with version
>= 2.9.
* Works with the versions included with Xcode 5.1 and Xcode 6.1.
* Intel compilers (C/C++/Fortran)
* Known to work with version 11.0 and 12.1; Expected to work with
versions >= 11.0
* Microsoft compilers (C/C++)
* Known to work with versions 9.0 (Visual Studio 2008) through 12.0 (Visual
Studio 2013).
* The "Express" editions of Visual Studio 2008 and 2010 do not include a
64-bit compiler. To compile Cantera with 64-bit support, you must install
the corresponding version of the Windows SDK, available as a free download.
* Windows SDK, equivalent to Visual Studio 2008:
http://www.microsoft.com/download/en/details.aspx?id=3138
* Windows SDK, equivalent to Visual Studio 2010:
http://www.microsoft.com/en-us/download/details.aspx?id=8279
* MinGW (C/C++/Fortran)
* http://www.mingw.org (32-bit only)
* http://mingw-w64.sourceforge.net/ (64-bit and 32-bit)
* Known to work with Mingw-w64 3.0, which provides GCC 4.8. Expected to work
with any version that provides a supported version of GCC.
Other Required Software
-----------------------
* SCons:
* http://www.scons.org/download.php
* Known to work with SCons 2.3.0; Expected to work with versions >= 1.0.0
* Version 2.3.2 or newer is required to use Visual Studio 2013.
* Python:
* http://python.org/download/
* Known to work with 2.6 and 2.7; Expected to work with versions >= 2.6.
* The Cython module supports Python 2.x and 3.x. However, SCons requires
Python 2.x, so compilation of the Python 3 module requires two Python
installations.
* Boost
* http://www.boost.org/users/download/
* Known to work with version 1.54; Expected to work with versions >= 1.41
* Only the "header-only" portions of Boost are required. Cantera does not
currently depend on any of the compiled Boost libraries.
* The compiled Boost.Thread library is required to build a thread-safe version
of Cantera (using the ``build_thread_safe`` option to SCons.
* Pre-built Binaries for Windows are available from http://boost.teeks99.com/ .
Make sure to download the file corresponding to your architecture and
Visual Studio version.
Optional Programs
-----------------
* Numpy
* Required to build the Cantera Python module, and to run significant portions
of the test suite.
* http://sourceforge.net/projects/numpy/
* Known to work with versions 1.7 and 1.8; Expected to work with version >= 1.3
* `Cython <http://cython.org/>`_
* Required to build the Python module
* Known to work with versions 0.19 and 0.20. Expected to work with
versions >= 0.17.
* Tested with Python 2.7, 3.3, and 3.4. Expected to work with versions 2.6 and
3.1+ as well.
* `3to2 <http://pypi.python.org/pypi/3to2>`_
* Used to convert Cython examples to Python 2 syntax.
* Known to work with version 1.0
* `Scipy <http://scipy.org/install.html>`_
* Required in order to use the Python module with Python 2.6 or 3.1.
* Unittest2
* Required in order to run the test suite for the Python module with
Python 2.6 or Python 3.1.
* https://pypi.python.org/pypi/unittest2 (Python 2.6)
* https://pypi.python.org/pypi/unittest2py3k (Python 3.1)
* Matlab
* Required to build the Cantera Matlab toolbox.
* Known to work with 2009a and 2014b. Expected to work with versions >= 2009a.
* Sundials
* Required to enable some features such as sensitivity analysis.
* Strongly recommended if using reactor network or 1D simulation capabilities.
* https://computation.llnl.gov/casc/sundials/download/download.html
* Known to work with versions 2.4, 2.5 and 2.6.
* To use Sundials with Cantera on a Linux/Unix system, it must be compiled
with the ``-fPIC`` flag. You can specify this flag when configuring
Sundials (2.4 or 2.5)::
configure --with-cflags=-fPIC
or Sundials 2.6::
cmake -DCMAKE_C_FLAGS=-fPIC <other command-line options>
.. note:: If you are compiling Sundials 2.5.0 on Windows using CMake, you need
to edit the ``CMakeLists.txt`` file first and change the lines::
SET(PACKAGE_STRING "SUNDIALS 2.4.0")
SET(PACKAGE_VERSION "2.4.0")
to read::
SET(PACKAGE_STRING "SUNDIALS 2.5.0")
SET(PACKAGE_VERSION "2.5.0")
instead, so that Cantera can correctly identify the version of
Sundials.
* `Windows Installer XML (WiX) toolset <http://wixtoolset.org/>`_
* Required to build MSI installers on Windows.
* Known to work with versions 3.5 and 3.8.
* `Distribute <http://pypi.python.org/pypi/distribute>`_ (Python)
* Provides the ``easy_install`` command which can be used to install most of
the other Python modules.
* Packages required for building Sphinx documentation
* `Sphinx <http://sphinx.pocoo.org/>`_ (install with ``easy_install -U Sphinx``)
* `Pygments <http://pygments.org/>`_ (install with ``easy_install -U pygments``)
* `pyparsing <http://sourceforge.net/projects/pyparsing/>`_ (install with ``easy_install -U pyparsing``)
* `doxylink <http://pypi.python.org/pypi/sphinxcontrib-doxylink/>`_ (install with ``easy_install sphinxcontrib-doxylink``)
* `matlabdomain <https://pypi.python.org/pypi/sphinxcontrib-matlabdomain>`_ (install with ``easy_install sphinxcontrib-matlabdomain``)
* `Doxygen <http://www.stack.nl/~dimitri/doxygen/>`_
* Required for building the C++ API Documentation
* Version 1.8 or newer is recommended.

81
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@ -11,12 +11,15 @@
# All configuration values have a default; values that are commented out
# serve to show the default.
import sys, os, re
import sys, os
# If extensions (or modules to document with autodoc) are in another directory,
# add these directories to sys.path here. If the directory is relative to the
# documentation root, use os.path.abspath to make it absolute, like shown here.
sys.path.insert(0, os.path.abspath('../../build/python'))
if sys.version_info[0] == 3:
sys.path.insert(0, os.path.abspath('../../build/python3'))
else:
sys.path.insert(0, os.path.abspath('../../build/python2'))
sys.path.append(os.path.abspath('.'))
sys.path.append(os.path.abspath('./exts'))
@ -38,19 +41,22 @@ extensions = [
'sphinx.ext.autodoc',
'sphinx.ext.todo',
'sphinx.ext.autosummary',
'mathjax',
'sphinxcontrib.doxylink',
'sphinxcontrib.katex', # Use KaTeX because it's faster and the main site uses it
]
katex_version = '0.10.0-beta'
# @todo: Sphinx version 1.1 adds support for MathJax, so we can remove the
# custom extension for that once that version becomes more standard
autodoc_default_flags = ['members','show-inheritance','undoc-members']
autoclass_content = 'both'
mathjax_path = 'https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'
doxylink = {
'ct': (os.path.abspath('../../build/docs/Cantera.tag'),
'../../doxygen/html/')
'ct' : (os.path.abspath('../../build/docs/Cantera.tag'),
'../../doxygen/html/')
}
# Ensure that the primary domain is the Python domain, since we've added the
@ -70,18 +76,17 @@ source_suffix = '.rst'
master_doc = 'index'
# General information about the project.
project = 'Cantera'
copyright = '2001-2018, Cantera Developers'
project = u'Cantera'
copyright = u'2012, Cantera Developers'
# The version info for the project you're documenting, acts as replacement for
# |version| and |release|, also used in various other places throughout the
# built documents.
configh = open('../../include/cantera/base/config.h').read()
#
# The short X.Y version.
version = re.search('CANTERA_SHORT_VERSION "(.*?)"', configh).group(1)
version = '2.2'
# The full version, including alpha/beta/rc tags.
release = re.search('CANTERA_VERSION "(.*?)"', configh).group(1)
release = '2.2.0b1'
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
@ -96,6 +101,9 @@ release = re.search('CANTERA_VERSION "(.*?)"', configh).group(1)
# List of patterns, relative to source directory, that match files and
# directories to ignore when looking for source files.
exclude_patterns = []
if sys.version_info[0] == 3:
exclude_patterns.append('python/*')
# The reST default role (used for this markup: `text`) to use for all documents.
default_role = 'py:obj'
@ -122,47 +130,15 @@ pygments_style = 'sphinx'
# The theme to use for HTML and HTML Help pages. See the documentation for
# a list of builtin themes.
html_theme = 'cttheme'
html_sidebars = {
'**': ['localtoc.html', 'relations.html', 'sourcelink.html', 'searchbox.html', 'numfocus.html'],
}
html_theme = 'sphinxdoc'
# Theme options are theme-specific and customize the look and feel of a theme
# further. For a list of options available for each theme, see the
# documentation.
# Copy the Bootstrap 4 font families.
font_families = [
# Default on Apple
'-apple-system',
# Default for older versions of Chrome on Mac
'BlinkMacSystemFont',
# Windows
'"Segoe UI"',
# Android
'Roboto',
# Standard fallbacks
'"Helvetica Neue"', 'Arial', 'sans-serif',
# Emoji fonts
'"Apple Color Emoji"', '"Segoe UI Emoji"', '"Segoe UI Symbol"']
code_font_families = [
'SFMono-Regular',
'Menlo',
'Monaco',
'Consolas',
'"Liberation Mono"',
'"Courier New"', 'monospace'
]
html_theme_options = {
'font_family': ','.join(font_families),
'head_font_family': ','.join(font_families),
'caption_font_family': ','.join(font_families),
'code_font_family': ','.join(code_font_families),
}
#html_theme_options = {}
# Add any paths that contain custom themes here, relative to this directory.
html_theme_path = ['.']
#html_theme_path = []
# The name for this set of Sphinx documents. If None, it defaults to
# "<project> v<release> documentation".
@ -178,13 +154,14 @@ html_short_title = "Cantera"
# The name of an image file (within the static path) to use as favicon of the
# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32
# pixels large.
# html_favicon = "_static/favicon.ico"
html_favicon = "_static/favicon.ico"
# Add any paths that contain custom static files (such as style sheets) here,
# relative to this directory. They are copied after the builtin static files,
# so a file named "default.css" will overwrite the builtin "default.css".
html_static_path = ['_static']
html_style = 'site.css'
# If not '', a 'Last updated on:' timestamp is inserted at every page bottom,
# using the given strftime format.
#html_last_updated_fmt = '%b %d, %Y'
@ -241,8 +218,8 @@ htmlhelp_basename = 'Canteradoc'
# Grouping the document tree into LaTeX files. List of tuples
# (source start file, target name, title, author, documentclass [howto/manual]).
latex_documents = [
('index', 'Cantera.tex', 'Cantera Documentation',
'Cantera Developers', 'manual'),
('index', 'Cantera.tex', u'Cantera Documentation',
u'Cantera Developers', 'manual'),
]
# The name of an image file (relative to this directory) to place at the top of
@ -274,6 +251,6 @@ latex_documents = [
# One entry per manual page. List of tuples
# (source start file, name, description, authors, manual section).
man_pages = [
('index', 'cantera', 'Cantera Documentation',
['Cantera Developers'], 1)
('index', 'cantera', u'Cantera Documentation',
[u'Cantera Developers'], 1)
]

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@ -0,0 +1,15 @@
.. _scons-config:
*******************
Configuring Cantera
*******************
This document lists the options available for compiling Cantera with SCons.
These options may be seen by running the command::
scons help
from the command prompt.
.. literalinclude:: scons-options.txt

9
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@ -50,6 +50,9 @@ Phases of Matter
.. autoclass:: liquid_vapor
:no-undoc-members:
.. autoclass:: redlich_kwong
:no-undoc-members:
.. autoclass:: ideal_interface
:no-undoc-members:
@ -80,6 +83,9 @@ Thermodynamic Properties
.. autoclass:: Shomate
:no-undoc-members:
.. autoclass:: Adsorbate
:no-undoc-members:
.. autoclass:: const_cp
:no-undoc-members:
@ -119,9 +125,6 @@ Reactions
.. autoclass:: edge_reaction
:no-undoc-members:
.. autoclass:: stick
:no-undoc-members:
Falloff Parameterizations
-------------------------

4
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@ -0,0 +1,4 @@
============================
Example: Hydrogen Combustion
============================

19
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@ -0,0 +1,19 @@
.. _sec-defining-phases:
***************
Defining Phases
***************
*A guide to Cantera's input file format*
.. toctree::
:maxdepth: 2
intro
input-files
phases
species
reactions
classes
example-combustion

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@ -0,0 +1,489 @@
.. py:currentmodule:: cantera.ctml_writer
.. _sec-input-files:
************************
Working with Input Files
************************
Before we can describe how to define phases, interfaces, and their components
(elements, species, and reactions), we need to go over a few points about the
mechanics of writing and processing input files.
Input File Syntax
=================
An input file consists of *entries* and *directives*, both of which have a
syntax much like functions. An entry defines an object---for example, a
reaction, or a species, or a phase. A directive sets options that affect how the
entry parameters are interpreted, such as the default unit system, or how
certain errors should be handled.
Cantera's input files follow the syntax rules for Python, so if you're familiar
with Python syntax you already understand many of the details and can probably
skip ahead to :ref:`sec-dimensions`.
Entries have fields that can be assigned values. A species entry is shown below
that has fields *name* and *atoms* (plus several others)::
species(name='C60', atoms='C:60')
Most entries have some fields that are required; these must be assigned values,
or else processing of the file will abort and an error message will be
printed. Other fields may be optional, and take default values if not assigned.
An entry may be either a *top-level entry* or an *embedded entry*. Top-level
entries specify a phase, an interface, an element, a species, or a reaction, and
begin in the first (leftmost) column. Embedded entries specify a model, or a
group of parameters for a top-level entry, and are usually embedded in a field
of another entry.
The fields of an entry are specified in the form ``<field_name> = <value>``, and may
be listed on one line, or extend across several. For example, two entries for
graphite are shown below. The first is compact::
stoichiometric_solid(name='graphite', species='C(gr)', elements='C', density=(2.2, 'g/cm3'))
and the second is formatted to be easier to read::
stoichiometric_solid(
name = 'graphite',
elements = 'C',
species = 'C(gr)',
density = (2.2, 'g/cm3')
)
Both are completely equivalent.
The species ``C(gr)`` that appears in the definition of the graphite phase is
also defined by a top-level entry. If the heat capacity of graphite is
approximated as constant, then the following definition could be used::
species(name='C(gr)',
atoms='C:1',
thermo=const_cp(t0=298.15,
h0=0.0,
s0=(5.6, 'J/mol/K'), # NIST
cp0=(8.43, 'J/mol/K'))) # Taylor and Groot (1980)
Note that the thermo field is assigned an embedded entry of type
:class:`const_cp`. Entries are stored as they are encountered when the file is
read, and only processed once the end of the file has been reached. Therefore,
the order in which they appear is unimportant.
Comments
--------
The character ``#`` is the comment character. Everything to the right of this
character on a line is ignored::
# set the default units
units(length = 'cm', # use centimeters for length
quantity = 'mol') # use moles for quantity
Strings
-------
Strings may be enclosed in single quotes or double quotes, but they must
match. To create a string containing single quotes, enclose it in double quotes,
and vice versa. If you want to create a string to extend over multiple lines,
enclose it in triple quotes::
string1 = 'A string.'
string2 = "Also a 'string'"
string3 = """This is
a
string too."""
The multi-line form is useful when specifying a phase containing a large number
of species::
species = """ H2 H O O2 OH H2O HO2 H2O2 C CH
CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O
CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
N NH NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
C3H8 CH2CHO CH3CHO """
Sequences
---------
A sequence of multiple items is specified by separating the items by commas and
enclosing them in square brackets or parentheses. The individual items can have
any type---strings, integers, floating-point numbers (or even entries or other
lists). Square brackets are often preferred, since parentheses are also used for
other purposes in the input file, but either can be used::
s0 = (3.5, 'J/mol/K') # these are
s0 = [3.5, 'J/mol/K'] # equivalent
Variables
---------
Another way to specify the species C(gr) is shown here::
graphite_thermo = const_cp(t0=298.15,
h0=0.0,
s0=(5.6, 'J/mol/K'), # NIST
cp0=(8.43, 'J/mol/K')) # Taylor and Groot (1980)
species(name='C(gr)', atoms='C:1', thermo=graphite_thermo)
In this form, the ``const_cp`` entry is stored in a variable, instead of being
directly embedded within the species entry. The *thermo* field is assigned this
variable.
Variables can also be used for any other parameter type. For example, if you are
defining several phases in the file, and you want to set them all to the same
initial pressure, you could define a pressure variable::
P_initial = (2.0, 'atm')
and then set the pressure field in each embedded state entry to this variable.
Omitting Field Names
--------------------
Field names may be omitted if the values are entered in the order specified in
the entry declaration. (Entry declarations are the text printed on a colored
background in the following chapters.) It is also possible to omit only some of
the field names, as long as these fields are listed first, in order, before any
named fields.
For example, The first four entries below are equivalent, while the last two are
incorrect and would generate an error when processed::
element(symbol="Ar", atomic_mass=39.948) # OK
element(atomic_mass=39.948, symbol='Ar') # OK
element('Ar', atomic_mass=39.948) # OK
element("Ar", 39.948) # OK
element(39.948, "Ar") # error
element(symbol="Ar", 39.948) # error
Validation
----------
Normally, Cantera will make some checks for errors in the definitions of species
and reactions, such as checking for duplicate reactions. To slightly speed up
processing (if a mechanism has previously been validated), or in case of
spurious validation errors, validation can be disabled using the
:func:`validate` function. For example, to disable validation of reactions, add
the following to the CTI file::
validate(reactions='no')
.. _sec-dimensions:
Dimensional Values
==================
Many fields have numerical values that represent dimensional quantities---a
pressure, or a density, for example. If these are entered without specifying the
units, the default units (set by the :class:`units` directive described in
:ref:`sec-default-units`) will be used. However, it is also possible to specify
the units for each individual dimensional quantity (unless stated
otherwise). All that is required is to group the value in parentheses or square
brackets with a string specifying the units::
pressure = 1.0e5 # default is Pascals
pressure = (1.0, 'bar') # this is equivalent
density = (4.0, 'g/cm3')
density = 4000.0 # kg/m3
Compound unit strings may be used, as long as a few rules are followed:
1. Units in the denominator follow ``/``.
2. Units in the numerator follow ``-``, except for the first one.
3. Numerical exponents follow the unit string without a ``^`` character, and must
be in the range 2--6. Negative values are not allowed.
Examples of compound units::
A = (1.0e20, 'cm6/mol2/s') # OK
h = (6.626e-34, 'J-s') # OK
density = (3.0, 'g/cm3') # OK
A = (1.0e20, 'cm^6/mol/s') # error (^)
A = (1.0e20, 'cm6/mol2-s') # error ('s' should be in denominator)
density = (3.0, 'g-cm-3') # error (negative exponent)
.. _sec-default-units:
Setting the Default Units
-------------------------
The default unit system may be set with the :func:`units` directive. Note
that unit conversions are not done until the entire file has been read. Only one
units directive should be present in a file, and the defaults it specifies apply
to the entire file. If the file does not contain a units directive, the default
units are meters, kilograms, kilomoles, and seconds.
Shown below are two equivalent ways of specifying the site density for an
interface. In the first version, the site density is specified without a units
string, and so its units are constructed from the default units for quantity and
length, which are set with a units directive::
units(length = 'cm', quantity = 'molec')
interface(name = 'Si-100',
site_density = 1.0e15, # molecules/cm2 (default units)
# ...
)
The second version uses a different default unit system, but overrides the
default units by specifying an explicit units string for the site density::
units(length = 'cm', quantity = 'mol')
interface(name = 'Si-100',
site_density = (1.0e15, 'molec/cm2') # override default units
# ...
)
The second version is equivalent to the first, but would be very different if
the units of the site density were not specified!
The *length*, *quantity* and *time* units are used to construct the units for
reaction pre-exponential factors. The *energy* units are used for molar
thermodynamic properties, in combination with the units for *quantity*.
Since activation energies are often specified in units other than those used for
thermodynamic properties, a separate field is devoted to the default units for
activation energies::
units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol')
kf = Arrhenius(A = 1.0e14, b = 0.0, E = 54.0) # E is 54 kcal/mol
See :func:`units` for the declaration of the units directive.
Recognized Units
----------------
Cantera recognizes the following units in various contexts:
=========== ==============
field allowed values
=========== ==============
length ``'cm', 'm', 'mm'``
quantity ``'mol', 'kmol', 'molec'``
time ``'s', 'min', 'hr', 'ms'``
energy ``'J', 'kJ', 'cal', 'kcal'``
act_energy ``'kJ/mol', 'J/mol', 'J/kmol', 'kcal/mol', 'cal/mol', 'eV', 'K'``
pressure ``'Pa', 'atm', 'bar'``
=========== ==============
Processing Input Files
======================
A Two-step Process
------------------
From the point of view of the user, it appears that a Cantera application that
imports a phase definition reads the input file, and uses the information there
to construct the object representing the phase or interface in the
application. While this is the net effect, it is actually a two-step
process. When a function like importPhase is called to import a phase definition
from a file, a preprocessor runs automatically to read the input file and create
a string that contains the same information but in an XML-based format called
CTML. After the preprocessor finishes, Cantera imports the phase definition from
this CTML data.
Two File Formats
----------------
Why two file formats? There are several reasons. XML is a widely-used standard
for data files, and it is designed to be relatively easy to parse. This makes it
possible for other applications to use Cantera CTML data files, without
requiring the substantial chemical knowledge that would be required to use .cti
files. For example, "web services" (small applications that run remotely over a
network) are often designed to accept XML input data over the network, perform a
calculation, and send the output in XML back across the network. Supporting an
XML-based data file format facilitates using Cantera in web services or other
network computing applications.
The difference between the high-level description in a .cti input file and the
lower-level description in the CTML file may be illustrated by how reactions are
handled. In the input file, the reaction stoichiometry and its reversibility or
irreversibility are determined from the reaction equation. For example::
O + HCCO <=> H + 2 CO
specifies a reversible reaction between an oxygen atom and the ketenyl radical
HCCO to produce one hydrogen atom and two carbon monoxide molecules. If ``<=>``
were replaced with ``=>``, then it would specify that the reaction should be
treated as irreversible.
Of course, this convention is not spelled out in the input file---the parser
simply has to know it, and has to also know that a "reactant" appears on the
left side of the equation, a "product" on the right, that the optional number in
front of a species name is its stoichiometric coefficient (but if missing the
value is one), etc. The preprocessor does know all this, but we cannot expect
the same level of knowledge of chemical conventions by a generic XML parser.
Therefore, in the CTML file, reactions are explicitly specified to be reversible
or irreversible, and the reactants and products are explicitly listed with their
stoichiometric coefficients. The XML file is, in a sense, a "dumbed-down"
version of the input file, spelling out explicitly things that are only implied
in the input file syntax, so that "dumb" (i.e., easy to write) parsers can be
used to read the data with minimal risk of misinterpretation.
The reaction definition::
reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0, 0])
in the input file is translated by the preprocessor to the following CTML text:
.. code-block:: xml
<reaction id="0028" reversible="yes">
<equation>O + HCCO [=] H + 2 CO</equation>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s"> 1.000000E+14</A>
<b>0</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>HCCO:1 O:1</reactants>
<products>H:1 CO:2</products>
</reaction>
The CTML version is much more verbose, and would be much more tedious to write
by hand, but is much easier to parse, particularly since it is not necessary to
write a custom parser---virtually any standard XML parser, of which there are
many, can be used to read the CTML data.
So in general files that are easy for knowledgeable users (you) to write are more
difficult for machines to parse, because they make use of high-level
application-specific knowledge and conventions to simplify the
notation. Conversely, files that are designed to be easily parsed are tedious to
write because so much has to be spelled out explicitly. A natural solution is to
use two formats, one designed for writing by humans, the other for reading by
machines, and provide a preprocessor to convert the human-friendly format to the
machine-friendly one.
Preprocessor Internals: the ``ctml_writer`` Module
--------------------------------------------------
If you are interested in seeing the internals of how the preprocessing works,
take a look at file ``ctml_writer.py`` in the Cantera Python package. Or simply
start Python, and type::
>>> import cantera.ctml_writer
>>> help(cantera.ctml_writer)
The ``ctml_writer.py`` module can also be run as a script to convert input .cti
files to CTML. For example, if you have an input file ``phasedefs.cti``, then
simply type at the command line::
python -m cantera.ctml_writer phasedefs.cti
to create CTML file ``phasedefs.xml``. On systems which support running Python
scripts directly, a script to run ``ctml_writer`` directly is also installed. If
the Cantera ``bin`` directory is on your ``PATH``, you can also do the
conversion by running::
ctml_writer phasedefs.cti
This can be used to generate XML input files for use on systems where the
Cantera Python package is not installed. Of course, most of the time creation of
the CTML file will happen behind the scenes, and you will not need to be
concerned with CTML files at all.
Error Handling
==============
During processing of an input file, errors may be encountered. These could be
syntax errors, or could be ones that are flagged as errors by Cantera due to
some apparent inconsistency in the data---an unphysical value, a species that
contains an undeclared element, a reaction that contains an undeclared species,
missing species or element definitions, multiple definitions of elements,
species, or reactions, and so on.
Syntax Errors
-------------
Syntax errors are caught by the Python preprocessor, not by Cantera, and must be
corrected before proceeding further. Python prints a "traceback" that allows
you to find the line that contains the error. For example, consider the
following input file, which is intended to create a gas with the species and
reactions of GRI-Mech 3.0, but has a misspelled the field name ``reactions``::
ideal_gas(name = 'gas',
elements = 'H O',
species = 'gri30: all',
reactionss = 'gri30: all')
When this definition is imported into an application, an error message like the
following would be printed to the screen, and execution of the program or script
would terminate. ::
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/some/path/Cantera/importFromFile.py", line 18, in importPhase
return importPhases(file, [name], loglevel, debug)[0]
File "/some/path/Cantera/importFromFile.py", line 25, in importPhases
s.append(solution.Solution(src=file,id=nm,loglevel=loglevel,debug=debug))
File "/some/path/solution.py", line 39, in __init__
preprocess = 1, debug = debug)
File "/some/path/Cantera/XML.py", line 35, in __init__
self._xml_id = _cantera.xml_get_XML_File(src, debug)
cantera.error:
************************************************
Cantera Error!
************************************************
Procedure: ct2ctml
Error: Error converting input file "./gas.cti" to CTML.
Python command was: '/usr/bin/python'
The exit code was: 4
-------------- start of converter log --------------
TypeError on line 4 of './gas.cti':
__init__() got an unexpected keyword argument 'reactionss'
| Line |
| 1 | ideal_gas(name = 'gas',
| 2 | elements = 'H O',
| 3 | species = 'gri30: all',
> 4 > reactionss = 'gri30: all')
| 5 |
--------------- end of converter log ---------------
The top part of the error message shows the chain of functions that were called
before the error was encountered. For the most part, these are internal Cantera
functions not of direct concern here. The relevant part of this error message is
the part starting with the "Cantera Error" heading, and specifically the
contents of the *converter log* section. This message says that that on line 4
of ``gas.cti``, the the keyword argument ``reactionss`` was not
recognized. Seeing this message, it is clear that the problem is that
*reactions* is misspelled.
Cantera Errors
--------------
Now let's consider the other class of errors---ones that Cantera, not Python,
detects. Continuing the example above, suppose that the misspelling is
corrected, and the input file processed again. Again an error message results,
but this time it is from Cantera::
cantera.error:
Procedure: installSpecies
Error: species C contains undeclared element C
The problem is that the phase definition specifies that all species are to be
imported from dataset gri30, but only the elements H and O are declared. The
gri30 datset contains species composed of the elements H, O, C, N, and Ar. If
the definition is modified to declare these additional elements::
ideal_gas(name = 'gas',
elements = 'H O C N Ar',
species = 'gri30: all',
reactions = 'gri30: all')
it may be imported successfully.
Errors of this type do not have to be fatal, as long as you tell Cantera how you
want to handle them. You can, for example, instruct Cantera to quietly skip
importing any species that contain undeclared elements, instead of flagging them
as errors. You can also specify that reactions containing undeclared species
(also usually an error) should be skipped. This allows you to very easily
extract a portion of a large reaction mechanism, as described in :ref:`sec-phase-options`.

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************
Introduction
************
Virtually every Cantera simulation involves one or more phases of
matter. Depending on the calculation being performed, it may be necessary to
evaluate thermodynamic properties, transport properties, and/or homogeneous
reaction rates for the phase(s) present. In problems with multiple phases, the
properties of the interfaces between phases, and the heterogeneous reaction
rates at these interfaces, may also be required.
Before the properties can be evaluated, each phase must be defined, meaning that
the models to use to compute its properties and reaction rates must be
specified, along with any parameters the models require. For example, a solid
phase might be defined as being incompressible, with a specified density and
composition. A gaseous phase for a combustion simulation might be defined as an
ideal gas consisting of a mixture of many species that react with one another
via a specified set of reactions.
For phases containing multiple species and reactions, a large amount of data is
required to define the phase, since the contribution of each species to the
thermodynamic and transport properties must be specified, and rate information
must be given for each reaction. While this could be done directly in an
application program, a better approach is put the phase and interface
definitions in a text file that can be read by the application, so that a given
phase model can be re-used for other simulations.
This guide describes how to write such files to define phases and interfaces for
use in Cantera simulations. Section :ref:`sec-input-files` contains a summary of
some basic rules for writing input files, a discussion of how they are
processed, and of how errors are handled. In Section :ref:`sec-phases`, we will
go over how to define phases and interfaces, including how to import species and
reactions from external files. Then in :ref:`sec-species` and
:ref:`sec-reactions`, we'll look in depth at how to specify the component parts
of phase and interface models---the elements, species, and reactions.
.. In Section ##REF##, we'll put it all together, and present some complete,
realistic example problems, showing the input file containing the definitions
of all phases and interfaces, the application code to use the input file to
solve a problem, and the resulting output.

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.. py:currentmodule:: cantera.ctml_writer
.. _sec-phases:
***************************
Phases and their Interfaces
***************************
Now that we have covered how to write syntactically-correct input files, we can
turn our attention to the content of the file. We'll start by describing the
entries for phases of various types, and the look at how to define interfaces
between phases.
Phases
======
For each phase that appears in a problem, a corresponding entry should be
present in the input file(s). For example, suppose we want to conduct a
simulation with detailed chemistry of an idealized solid-oxide fuel cell shown
below. The problem involves three solid phases (A nickel anode, a
platinum cathode, and an oxygen-conducting yttrium-stabilized zirconia
electrolyte), and two different gas phases (a fuel mixture on the anode side,
and air on the cathode side). The problem also involves a number of interfaces
at which heterogeneous chemistry may occur---two gas-metal interfaces, two
gas-electrolyte interfaces, and two metal-electrolyte interfaces.
.. figure:: /_static/images/sofc-phases.png
:align: center
**Phases entering into a hypothetical microkinetic simulation of an
idealized solid-oxide fuel cell.**
How to carry out this fuel cell simulation is beyond the scope of this document;
we introduce it here only to give an example of the types of phases and
interfaces that might need to be defined in order to carry out a simulation. (Of
course, many simulations with Cantera only require defining a single phase.)
There are several different types of entries, corresponding to different types
of phases. Phases are created using one of the directives corresponding to an
implemented phase type:
* :class:`ideal_gas`
* :class:`stoichiometric_solid`
* :class:`stoichiometric_liquid`
* :class:`metal`
* :class:`semiconductor`
* :class:`incompressible_solid`
* :class:`lattice`
* :class:`lattice_solid`
* :class:`liquid_vapor`
* :class:`redlich_kwong`
* :class:`ideal_interface`
* :class:`edge`
These phase typese share many common features, however, and so we will begin by
discussing those aspects common to all entries for phases. The :class:`phase`
class contains the features common to all phase types.
Phase Attributes
----------------
Phase Name
^^^^^^^^^^
The ``name`` field is a string that identifies the phase. It must not contain
any whitespace characters or reserved XML characters, and must be unique within
the file among all phase definitions of any type.
Phases are referenced by name when importing them into an application program,
or when defining an interface between phases.
Declaring the Elements
^^^^^^^^^^^^^^^^^^^^^^
The elements that may be present in the phase are declared in the elements
field. This must be a string of element symbols separated by spaces and/or
commas. Each symbol must either match one listed in the database file
``elements.xml``, or else match the symbol of an element entry defined elsewhere
in the input file (See :ref:`sec-elements`).
The ``elements.xml`` database contains most elements of the periodic table, with
their natural-abundance atomic masses. It also contains a few isotopes (D, Tr),
and an "element" for an electron (E). This pseudo-element can be used to specify
the composition of charged species. Note that two-character symbols should have
an uppercase first letter, and a lowercase second letter (e.g. ``Cu``, not ``CU``).
It should be noted that the order of the element symbols in the string
determines the order in which they are stored internally by Cantera. For
example, if a phase definition specifies the elements as::
ideal_gas(name = "gasmix",
elements = "H C O N Ar",
# ...
)
then when this definition is imported by an application, element-specific
properties will be ordered in the same way::
>>> gas = importPhase('example.cti', 'gasmix')
>>> for n in range(gas.nElements()):
... print n, gas.elementSymbol(n)
0 H
1 C
2 O
3 N
4 Ar
For some calculations, such as multi-phase chemical equilibrium, it is important
to synchronize the elements among multiple phases, so that each phase contains
the same elements with the same ordering. In such cases, simply use the same
string in the elements field for all phases.
.. _sec-defining-species:
Defining the Species
^^^^^^^^^^^^^^^^^^^^
The species in the phase are declared in the species field. They are not defined
there, only declared. Species definitions may be imported from other files, or
species may be defined locally using species entries elsewhere in the file.
If a single string of species symbols is given, then it is assumed that these
are locally defined. For each one, a corresponding species entry must be present
somewhere in the file, either preceding or following the phase entry. Note that
the string may extend over multiple lines by delimiting it with triple quotes::
# commas are optional
species = 'AR SI Si2 SiH SiH2 SiH3 SiH4'
species = 'H, O, OH, H2O, HO2, H2O2, H2, O2'
# include all species defined in this file
species = 'all'
# a multi-line species declaration
species = """ H2 H O O2 OH H2O HO2 H2O2 C CH
CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O
CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
N NH NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
C3H8 CH2CHO CH3CHO """
If the species are imported from another file, instead of being defined locally,
then the string should begin with the file name (without extension), followed by
a colon::
# import selected species from silicon.xml
species = "silicon: SI SI2 SIH SIH2 SIH3 SIH4 SI2H6"
# import all species from silicon.xml
species = "silicon: all"
In this case, the species definitions will be taken from file ``silicon.xml``,
which must exist either in the local directory or somewhere on the Cantera
search path.
It is also possible to import species from several sources, or mix local
definitions with imported ones, by specifying a sequence of strings::
species = ["CL2 CL F F2 HF HCL", # defined in this file
"air: O2 N2 NO", # imported from 'air.xml'
"ions: CL- F-"] # imported from 'ions.xml'
Note that the strings must be separated by commas, and enclosed in square
brackets or parentheses.
.. _sec-declaring-reactions:
Declaring the Reactions
^^^^^^^^^^^^^^^^^^^^^^^
The reactions among the species are declared in the ``reactions`` field. Just as
with species, reactions may be defined locally in the file, or may be imported
from one or more other files. All reactions must only involve species that have
been declared for the phase.
Unlike species, reactions do not have a name, but do have an optional ``ID``
field. If the ``ID`` field is not assigned a value, then when the reaction entry
is read it will be assigned a four-digit string encoding the reaction number,
beginning with ``'0001'`` for the first reaction in the file, and incrementing
by one for each new reaction.
If all reactions defined locally in the input file are to be included in the
phase definition, then assign the ``reactions`` field the string ``'all'``::
reactions = 'all'
If, on the other hand, only some of the reactions defined in the file are to be
included, then a range can be specified using the reaction ``ID`` fields::
reactions = 'nox-12 to nox-24'
In determining which reactions to include, a lexical comparison of id strings is
performed. This means, for example, that ``'nox-8'`` is greater than
``'nox-24'``. (If it is rewritten ``'nox-08'``, however, then it would be lexically
less than ``'nox-24'``.)
Just as described above for species, reactions can be imported from another
file, and reactions may be imported from several sources. Examples::
# import all reactions defined in this file
reactions = "all"
# import all reactions defined in rxns.xml
reactions = "rxns: all"
# import reactions 1-14 in rxns.xml
reactions = "rxns: 0001 to 0014"
# import reactions from several sources
reactions = ["all", # all local reactions
"gas: all", # all reactions in gas.xml
"nox: n005 to n008"] # reactions 5 to 8 in nox.xml
The Kinetics Model
^^^^^^^^^^^^^^^^^^
A *kinetics model* is a set of equations to use to compute reaction rates. In
most cases, each type of phase has an associated kinetics model that is used by
default, and so the ``kinetics`` field does not need to be assigned a value. For
example, the :class:`ideal_gas` entry has an associated kinetics model called
``GasKinetics`` that implements mass-action kinetics, computes reverse rates
from thermochemistry for reversible reactions, and provides various
pressure-independent and pressure-dependent reaction types. Other models could
be implemented, and this field would then be used to select the desired
model. For now, the ``kinetics`` field can be safely ignored.
The Transport Model
^^^^^^^^^^^^^^^^^^^
A *transport model* is a set of equations used to compute transport
properties. For :class:`ideal_gas` phases, multiple transport models are
available; the one desired can be selected by assiging a string to this
field. See :ref:`sec-gas-transport-models` for more details.
The Initial State
^^^^^^^^^^^^^^^^^
The phase may be assigned an initial state to which it will be set when the
definition is imported into an application and an object created. This is done
by assigning field ``initial_state`` an embedded entry of type :class:`state`,
described in :ref:`sec-state-entry`.
Most of the attributes defined here are "immutable," meaning that once the
definition has been imported into an application, they cannot be changed by the
application. For example, it is not possible to change the elements or the
species. The temperature, pressure, and composition, however, are "mutable"---
they can be changed. This is why the field defining the state is called the
``initial_state``; the object in the application will be initially set to this
state, but it may be changed at any time.
.. _sec-phase-options:
Special Processing Options
^^^^^^^^^^^^^^^^^^^^^^^^^^
The options field is used to indicate how certain conditions should be handled
when importing the phase definition. The options field may be assigned a string
or a sequence of strings from the table below.
================================== ========================================================
Option String Meaning
================================== ========================================================
``'skip_undeclared_elements'`` When importing species, skip any containing undeclared
elements, rather than flagging them as an error.
``'skip_undeclared_species'`` When importing reactions, skip any containing undeclared
species, rather than flagging them as an error.
``'skip_undeclared_third_bodies'`` When importing reactions with third body efficiencies,
ignore any efficiencies for undeclared species, rather
than flagging them as an error.
``'allow_discontinuous_thermo'`` Disable the automatic adjustment of NASA polynomials to
eliminate discontinuities in enthalpy and entropy at the
midpoint temperature.
================================== ========================================================
Using the ``options`` field, it is possible to extract a sub-mechanism from a large
reaction mechanism, as follows::
ideal_gas(name = 'hydrogen_mech',
elements = 'H O',
species = 'gri30:all',
reactions = 'gri30:all',
options = ('skip_undeclared_elements',
'skip_undeclared_species',
'skip_undeclared_third_bodies'))
If we import this into Matlab, for example, we get a gas mixture containing the
8 species (out of 53 total) that contain only H and O:
.. code-block:: matlabsession
>> gas = importPhase('gas.cti', 'hydrogen_mech')
hydrogen_mech:
temperature 0.001 K
pressure 0.00412448 Pa
density 0.001 kg/m^3
mean mol. weight 2.01588 amu
1 kg 1 kmol
----------- ------------
enthalpy -3.786e+006 -7.632e+006 J
internal energy -3.786e+006 -7.632e+006 J
entropy 6210.88 1.252e+004 J/K
Gibbs function -3.786e+006 -7.632e+006 J
heat capacity c_p 9669.19 1.949e+004 J/K
heat capacity c_v 5544.7 1.118e+004 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 1 1 -917934
[ +7 minor] 0 0
>> eqs = reactionEqn(gas)
eqs =
'2 O + M <=> O2 + M'
'O + H + M <=> OH + M'
'O + H2 <=> H + OH'
'O + HO2 <=> OH + O2'
'O + H2O2 <=> OH + HO2'
'H + O2 + M <=> HO2 + M'
'H + 2 O2 <=> HO2 + O2'
'H + O2 + H2O <=> HO2 + H2O'
'H + O2 <=> O + OH'
'2 H + M <=> H2 + M'
'2 H + H2 <=> 2 H2'
'2 H + H2O <=> H2 + H2O'
'H + OH + M <=> H2O + M'
'H + HO2 <=> O + H2O'
'H + HO2 <=> O2 + H2'
'H + HO2 <=> 2 OH'
'H + H2O2 <=> HO2 + H2'
'H + H2O2 <=> OH + H2O'
'OH + H2 <=> H + H2O'
'2 OH (+ M) <=> H2O2 (+ M)'
'2 OH <=> O + H2O'
'OH + HO2 <=> O2 + H2O'
'OH + H2O2 <=> HO2 + H2O'
'OH + H2O2 <=> HO2 + H2O'
'2 HO2 <=> O2 + H2O2'
'2 HO2 <=> O2 + H2O2'
'OH + HO2 <=> O2 + H2O'
Ideal Gas Mixtures
------------------
Now we turn to the specific entry types for phases, beginning with
:class:`ideal_gas`.
Many combustion and CVD simulations make use of reacting ideal gas
mixtures. These can be defined using the :class:`ideal_gas` entry. The Cantera
ideal gas model allows any number of species, and any number of reactions among
them. It supports all of the options in the widely-used model described by Kee
et al. [#Kee1989]_, plus some additional options for species thermodynamic
properties and reaction rate expressions.
An example of an ``ideal_gas`` entry is shown below::
ideal_gas(name='air8',
elements='N O Ar',
species='gri30: N2 O2 N O NO NO2 N2O AR',
reactions='all',
transport='Mix',
initial_state=state(temperature=500.0,
pressure=(1.0, 'atm'),
mole_fractions='N2:0.78, O2:0.21, AR:0.01'))
This entry defines an ideal gas mixture that contains 8 species, the definitions
of which are imported from dataset gri30 (file ``gri30.xml``). All reactions
defined in the file are to be included, transport properties are to be computed
using mixture rules, and the state of the gas is to be set initially to 500 K, 1
atm, and a composition that corresponds to air.
.. _sec-gas-transport-models:
Transport Models
^^^^^^^^^^^^^^^^
Two transport models are available for use with ideal gas mixtures. The first is
a multicomponent transport model that is based on the model described by
Dixon-Lewis [#dl68]_ (see also Kee et al. [#Kee2003]_). The second is a model that uses
mixture rules. To select the multicomponent model, set the transport field to
the string ``'Multi'``, and to select the mixture-averaged model, set it to the
string ``'Mix'``::
ideal_gas(name="gas1",
# ...
transport="Multi", # use multicomponent formulation
# ...
)
ideal_gas(name="gas2",
# ...
transport="Mix", # use mixture-averaged formulation
# ...
)
Stoichiometric Solid
--------------------
A :class:`stoichiometric_solid` is one that is modeled as having a precise,
fixed composition, given by the composition of the one species present. A
stoichiometric solid can be used to define a condensed phase that can
participate in heterogeneous reactions. (Of course, there cannot be homogeneous
reactions, since the composition is fixed.) ::
stoichiometric_solid(name='graphite',
elements='C',
species='C(gr)',
density=(2.2, 'g/cm3'),
initial_state=state(temperature=300.0,
pressure=(1.0, 'atm')))
In the example above, the definition of the species ``'C(gr)'`` must appear
elsewhere in the input file.
Stoichiometric Liquid
---------------------
A stoichiometric liquid differs from a stoichiometric solid in only one respect:
the transport manager computes the viscosity as well as the thermal
conductivity.
.. _sec-interfaces:
Interfaces
==========
Now that we have seen how to define bulk, three-dimensional phases, we can
describe the procedure to define an interface between phases.
Cantera presently implements a simple model for an interface that treats it as a
two-dimensional ideal solution of interfacial species. There is a fixed site
density :math:`n^0`, and each site may be occupied by one of several adsorbates,
or may be empty. The chemical potential of each species is computed using the
expression for an ideal solution:
.. math::
\mu_k = \mu^0_k + \hat{R}T \log \theta_k,
where :math:`\theta_k` is the coverage of species :math:`k` on the surface. The
coverage is related to the surface concentration :math:`C_k` by
.. math::
\theta_k = \frac{C_k n_k}{n^0} ,
where :math:`n_k` is the number of sites covered or blocked by species
:math:`k`.
The entry type for this interface model is
:class:`ideal_interface`. (Additional interface models may be added to allow
non-ideal, coverage-dependent properties.)
Defining an interface is much like defining a phase. There are two new fields:
``phases`` and ``site_density``. The ``phases`` field specifies the bulk phases that
participate in the heterogeneous reactions. Although in most cases this string
will list one or two phases, no limit is placed on the number. This is
particularly useful in some electrochemical problems, where reactions take place
near the triple-phase bounday where a gas, an electrolyte, and a metal all meet.
The ``site_density`` field is the number of adsorption sites per unit area.
Another new aspect is in the embedded :class:`state` entry in the
``initial_state`` field. When specifying the initial state of an interface, the
:class:`state` entry has a field *coverages*, which can be assigned a string
specifying the initial surface species coverages::
ideal_interface(name='silicon_surface',
elements='Si H',
species='s* s-SiH3 s-H',
reactions='all',
phases='gas bulk-Si',
site_density=(1.0e15, 'molec/cm2'),
initial_state=state(temperature=1200.0,
coverages='s-H:1'))
.. _sec-state-entry:
The :class:`state` entry
========================
The initial state of either a phase or an interface may be set using an embedded
:class:`state` entry. Note that only one of (``pressure``, ``density``) may be
specified, and only one of (``mole_fractions``, ``mass_fractions``, ``coverages``).
.. rubric:: References
.. [#Kee1989] R. J. Kee, F. M. Rupley, and J. A. Miller. Chemkin-II: A Fortran
chemical kinetics package for the analysis of gasphase chemical
kinetics. Technical Report SAND89-8009, Sandia National Laboratories, 1989.
.. [#dl68] G. Dixon-Lewis. Flame structure and flame reaction kinetics,
II: Transport phenomena in multicomponent systems. *Proc. Roy. Soc. A*,
307:111--135, 1968.
.. [#Kee2003] R. J. Kee, M. E. Coltrin, and P. Glarborg. *Chemically Reacting
Flow: Theory and Practice*. John Wiley and Sons, 2003.

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.. py:currentmodule:: cantera.ctml_writer
.. _sec-reactions:
*********
Reactions
*********
Cantera supports a number of different types of reactions, including several
types of homogeneous reactions, surface reactions, and electrochemical
reactions. For each, there is a corresponding entry type. The simplest entry
type is :class:`reaction`, which can be used for any homogeneous reaction that
has a rate expression that obeys the law of mass action, with a rate coefficient
that depends only on temperature.
Common Attributes
=================
All of the entry types that define reactions share some common features. These
are described first, followed by descriptions of the individual reaction types
in the following sections.
The Reaction Equation
---------------------
The reaction equation determines the reactant and product stoichiometry. A
relatively simple parsing strategy is currently used, which assumes that all
coefficient and species symbols on either side of the equation are delimited by
spaces::
2 CH2 <=> CH + CH3 # OK
2 CH2<=>CH + CH3 # OK
2CH2 <=> CH + CH3 # error
CH2 + CH2 <=> CH + CH3 # OK
2 CH2 <=> CH+CH3 # error
The incorrect versions here would generate "undeclared species" errors and would
halt processing of the input file. In the first case, the error would be that
the species ``2CH2`` is undeclared, and in the second case it would be species
``CH+CH3``.
Whether the reaction is reversible or not is determined by the form of the
equality sign in the reaction equation. If either ``<=>`` or ``=`` is found,
then the reaction is regarded as reversible, and the reverse rate will be
computed from detailed balance. If, on the other hand, ``=>`` is found, the
reaction will be treated as irreversible.
The rate coefficient is specified with an embedded entry corresponding to the
rate coefficient type. At present, the only implemented type is the modified
Arrhenius function
.. math::
k_f(T) = A T^b \exp(-E/\hat{R}T)
which is defined with an :class:`Arrhenius` entry::
rate_coeff = Arrhenius(A=1.0e13, b=0, E=(7.3, 'kcal/mol'))
rate_coeff = Arrhenius(1.0e13, 0, (7.3, 'kcal/mol'))
Note: the usage of ``n`` as the temperature exponent has been deprecated. It is
still available in version 2.2 but will be removed.
As a shorthand, if the ``rate_coeff`` field is assigned a sequence of three numbers, these are assumed to be :math:`(A, b, E)` in the modified Arrhenius function::
rate_coeff = [1.0e13, 0, (7.3, 'kcal/mol')] # equivalent to above
The units of the pre-exponential factor *A* can be specified explicitly if
desired. If not specified, they will be constructed using the *quantity*, *length*,
and *time* units specified in the units directive. Since the units of *A* depend on
the reaction order, the units of each reactant concentration (different for bulk
species in solution, surface species, and pure condensed-phase species), and the
units of the rate of progress (different for homogeneous and heterogeneous
reactions), it is usually best not to specify units for *A*, in which case they
will be computed taking all of these factors into account.
Note: if :math:`b \ne 0`, then the term :math:`T^b` should have units of
:math:`K^b`, which would change the units of *A*. This is not done, however, so
the units associated with A are really the units for :math:`k_f` . One way to
formally express this is to replace :math:`T^b` by the non-dimensional quantity
:math:`[T/(1 K)]^b`.
The ID String
-------------
An optional identifying string can be entered in the ``ID`` field, which can
then be used in the ``reactions`` field of a :class:`phase` or interface entry
to identify this reaction. If omitted, the reactions are assigned ID strings as
they are read in, beginning with ``'0001'``, ``'0002'``, etc.
Note that the ID string is only used when selectively importing reactions. If
all reactions in the local file or in an external one are imported into a phase
or interface, then the reaction ``ID`` field is not used.
.. _sec-reaction-options:
Options
-------
Certain conditions are normally flagged as errors by Cantera. In some cases,
they may not be errors, and the options field can be used to specify how they
should be handled.
``skip``
The ``'skip'`` option can be used to temporarily remove this reaction from
the phase or interface that imports it, just as if the reaction entry were
commented out. The advantage of using skip instead of commenting it out is
that a warning message is printed each time a phase or interface definition
tries to import it. This serves as a reminder that this reaction is not
included, which can easily be forgotten when a reaction is "temporarily"
commented out of an input file.
``duplicate``
Normally, when a reaction is imported into a phase, it is checked to see
that it is not a duplicate of another reaction already present in the phase,
and an error results if a duplicate is found. But in some cases, it may be
appropriate to include duplicate reactions, for example if a reaction can
proceed through two distinctly different pathways, each with its own rate
expression. Another case where duplicate reactions can be used is if it is
desired to implement a reaction rate coefficient of the form:
.. math::
k_f(T) = \sum_{n=1}^{N} A_n T^{b_n} exp(-E_n/\hat{R}T)
While Cantera does not provide such a form for reaction rates, it can be
implemented by defining *N* duplicate reactions, and assigning one rate
coefficient in the sum to each reaction. If the ``'duplicate'`` option is
specified, then the reaction not only *may* have a duplicate, it *must*. Any
reaction that specifies that it is a duplicate, but cannot be paired with
another reaction in the phase that qualifies as its duplicate generates an
error.
``negative_A``
If some of the terms in the above sum have negative :math:`A_n`, this scheme
fails, since Cantera normally does not allow negative pre-exponential
factors. But if there are duplicate reactions such that the total rate is
positive, then negative *A* parameters are acceptable, as long as the
``'negative_A'`` option is specified.
``negative_orders``
Reaction orders are normally required to be non-negative, since negative
orders are non-physical and undefined at zero concentration. Cantera allows
negative orders for a global reaction only if the ``negative_orders``
override option is specified for the reaction.
Reactions with Pressure-Independent Rate
========================================
The :class:`reaction` entry is used to represent homogeneous reactions with
pressure-independent rate coefficients and mass action kinetics. Examples of
reaction entries that implement some reactions in the GRI-Mech 3.0 natural gas
combustion mechanism [#Smith1997]_ are shown below::
units(length = 'cm', quantity = 'mol', act_energy = 'cal/mol')
...
reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260])
reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0.0, 0])
reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2.0, 4000])
reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0.0, 0])
reaction( "H + O2 + AR <=> HO2 + AR", kf=Arrhenius(A=7.00000E+17, b=-0.8, E=0))
reaction( equation = "HO2 + C3H7 <=> O2 + C3H8", kf=Arrhenius(2.55000E+10, 0.255, -943))
reaction( equation = "HO2 + C3H7 => OH + C2H5 + CH2O", kf=[2.41000E+13, 0.0, 0])
Three-Body Reactions
====================
A three-body reaction is a gas-phase reaction of the form:
.. math::
{\rm A + B + M} \rightleftharpoons {\rm AB + M}
Here *M* is an unspecified collision partner that carries away excess energy to
stabilize the *AB* molecule (forward direction) or supplies energy to break the *AB*
bond (reverse direction).
Different species may be more or less effective in acting as the collision partner. A species that is much lighter than
*A* and *B* may not be able to transfer much of its kinetic energy, and so would be inefficient as a collision partner. On
the other hand, a species with a transition from its ground state that is nearly resonant with one in the *AB** activated
complex may be much more effective at exchanging energy than would otherwise be expected.
These effects can be accounted for by defining a collision efficiency
:math:`\epsilon` for each species, defined such that the forward reaction rate is
.. math::
k_f(T)[A][B][M]
where
.. math::
[M] = \sum_k \epsilon_k C_k
where :math:`C_k` is the concentration of species *k*. Since any constant
collision efficiency can be absorbed into the rate coefficient :math:`k_f(T)`, the
default collision efficiency is 1.0.
A three-body reaction may be defined using the :class:`three_body_reaction` entry. The equation string for a three-body
reaction must contain an ``'M'`` or ``'m'`` on both the reactant and product sides of the equation. The collision
efficiencies are specified as a string, with the species name followed by a colon and the efficiency.
Some examples from GRI-Mech 3.0 are shown below::
three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0],
" AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 ")
three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0],
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
three_body_reaction(
equation = "H + OH + M <=> H2O + M",
rate_coeff = [2.20000E+22, -2, 0],
efficiencies = " AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 "
)
As always, the field names are optional *if* the field values are entered in the
declaration order.
Falloff Reactions
=================
A *falloff reaction* is one that has a rate that is first-order in [M] at low
pressure, like a three-body reaction, but becomes zero-order in [M] as [M]
increases. Dissociation / association reactions of polyatomic molecules often
exhibit this behavior.
The simplest expression for the rate coefficient for a falloff reaction is the
Lindemann form [#Lindemann1922]_:
.. math::
k_f(T, [{\rm M}]) = \frac{k_0[{\rm M}]}{1 + \frac{k_0{\rm [M]}}{k_\infty}}
In the low-pressure limit, this approaches :math:`k0{\rm [M]}`, and in the
high-pressure limit it approaches :math:`k_\infty`.
Defining the non-dimensional reduced pressure:
.. math::
P_r = \frac{k_0 {\rm [M]}}{k_\infty}
The rate constant may be written as
.. math::
k_f(T, P_r) = k_\infty \left(\frac{P_r}{1 + P_r}\right)
More accurate models for unimolecular processes lead to other, more complex,
forms for the dependence on reduced pressure. These can be accounted for by
multiplying the Lindemann expression by a function :math:`F(T, P_r)`:
.. math::
k_f(T, P_r) = k_\infty \left(\frac{P_r}{1 + P_r}\right) F(T, P_r)
This expression is used to compute the rate coefficient for falloff
reactions. The function :math:`F(T, P_r)` is the *falloff function*, and is
specified by assigning an embedded entry to the ``falloff`` field.
The Troe Falloff Function
-------------------------
A widely-used falloff function is the one proposed by Gilbert et
al. [#Gilbert1983]_:
.. math::
\log_{10} F(T, P_r) = \frac{\log_{10} F_{cent}(T)}{1 + f_1^2}
F_{cent}(T) = (1-A) \exp(-T/T_3) + A \exp (-T/T_1) + \exp(-T_2/T)
f_1 = (\log_{10} P_r + C) / (N - 0.14 (\log_{10} P_r + C))
C = -0.4 - 0.67\; \log_{10} F_{cent}
N = 0.75 - 1.27\; \log_{10} F_{cent}
The :class:`Troe` directive requires specifying the first three parameters
:math:`(A, T_3, T_1)`. The fourth parameter, :math:`T_2`, is optional, defaulting to 0.0.
.. _sec-sri-falloff:
The SRI Falloff Function
------------------------
This falloff function is based on the one originally due to Stewart et
al. [#Stewart1989]_, which required three parameters :math:`(a, b, c)`. Kee et
al. [#Kee1989]_ generalized this function slightly by adding two more parameters
:math:`(d, e)`. (The original form corresponds to :math:`d = 1, e = 0`.) Cantera
supports the extended 5-parameter form, given by:
.. math::
F(T, P_r) = d \bigl[a \exp(-b/T) + \exp(-T/c)\bigr]^{1/(1+\log_{10}^2 P_r )} T^e
In keeping with the nomenclature of Kee et al. [#Kee1989]_, we will refer to this as
the "SRI" falloff function. It is implemented by the :class:`SRI` directive.
.. :: NOTE: "definingphases.pdf" contains documentation for the Wang-Frenklach falloff
function, which has a C++ implementation, but doesn't appear to be implemented
in the CTI or CTML parsers.
Chemically-Activated Reactions
==============================
For these reactions, the rate falls off as the pressure increases, due to
collisional stabilization of a reaction intermediate. Example:
.. math::
\mathrm{Si + SiH_4 (+M) \leftrightarrow Si_2H_2 + H_2 (+M)}
which competes with:
.. math::
\mathrm{Si + SiH_4 (+M) \leftrightarrow Si_2H_4 (+M)}
Like falloff reactions, chemically-activated reactions are described by
blending between a "low pressure" and a "high pressure" rate expression. The
difference is that the forward rate constant is written as being proportional
to the *low pressure* rate constant:
.. math::
k_f(T, P_r) = k_0 \left(\frac{1}{1 + P_r}\right) F(T, P_r)
and the optional blending function *F* may described by any of the
parameterizations allowed for falloff reactions. Chemically-activated
reactions can be defined using the :class:`chemically_activated_reaction`
directive.
An example of a reaction specified with this parameterization::
chemically_activated_reaction('CH3 + OH (+ M) <=> CH2O + H2 (+ M)',
kLow=[2.823201e+02, 1.46878, (-3270.56495, 'cal/mol')],
kHigh=[5.880000e-14, 6.721, (-3022.227, 'cal/mol')],
falloff=Troe(A=1.671, T3=434.782, T1=2934.21, T2=3919.0))
In this example, the units of :math:`k_0` (`kLow`) are m^3/kmol/s and the
units of :math:`k_\infty` (`kHigh`) are 1/s.
Pressure-Dependent Arrhenius Rate Expressions (P-Log)
=====================================================
The :class:`pdep_arrhenius` class represents pressure-dependent reaction rates
by logarithmically interpolating between Arrhenius rate expressions at various
pressures. Given two rate expressions at two specific pressures:
.. math::
P_1: k_1(T) = A_1 T^{b_1} e^{E_1 / RT}
P_2: k_2(T) = A_2 T^{b_2} e^{E_2 / RT}
The rate at an intermediate pressure :math:`P_1 < P < P_2` is computed as
.. math::
\log k(T,P) = \log k_1(T) + \bigl(\log k_2(T) - \log k_1(T)\bigr)
\frac{\log P - \log P_1}{\log P_2 - \log P_1}
Multiple rate expressions may be given at the same pressure, in which case the
rate used in the interpolation formula is the sum of all the rates given at that
pressure. For pressures outside the given range, the rate expression at the nearest
pressure is used.
An example of a reaction specified in this format::
pdep_arrhenius('R1 + R2 <=> P1 + P2',
[(0.001315789, 'atm'), 2.440000e+10, 1.04, 3980.0],
[(0.039473684, 'atm'), 3.890000e+10, 0.989, 4114.0],
[(1.0, 'atm'), 3.460000e+12, 0.442, 5463.0],
[(10.0, 'atm'), 1.720000e+14, -0.01, 7134.0],
[(100.0, 'atm'), -7.410000e+30, -5.54, 12108.0],
[(100.0, 'atm'), 1.900000e+15, -0.29, 8306.0])
The first argument is the reaction equation. Each subsequent argument is a
sequence of four elements specifying a pressure and the Arrhenius parameters at
that pressure.
Chebyshev Reaction Rate Expressions
===================================
Class :class:`chebyshev_reaction` represents a phenomenological rate coefficient
:math:`k(T,P)` in terms of a bivariate Chebyshev polynomial. The rate constant
can be written as:
.. math:: \log k(T,P) = \sum_{t=1}^{N_T} \sum_{p=1}^{N_P} \alpha_{tp}
\phi_t(\tilde{T}) \phi_p(\tilde{P})
where :math:`\alpha_{tp}` are the constants defining the rate, :math:`\phi_n(x)`
is the Chebyshev polynomial of the first kind of degree :math:`n` evaluated at
:math:`x`, and
.. math::
\tilde{T} \equiv \frac{2T^{-1} - T_\mathrm{min}^{-1} - T_\mathrm{max}^{-1}}
{T_\mathrm{max}^{-1} - T_\mathrm{min}^{-1}}
\tilde{P} \equiv \frac{2 \log P - \log P_\mathrm{min} - \log P_\mathrm{max}}
{\log P_\mathrm{max} - \log P_\mathrm{min}}
are reduced temperature and reduced pressures which map the ranges
:math:`(T_\mathrm{min}, T_\mathrm{max})` and :math:`(P_\mathrm{min},
P_\mathrm{max})` to :math:`(-1, 1)`.
A Chebyshev rate expression is specified in terms of the coefficient matrix
:math:`\alpha` and the temperature and pressure ranges. An example of a
Chebyshev rate expression where :math:`N_T = 6` and :math:`N_P = 4` is::
chebyshev_reaction('R1 + R2 <=> P1 + P2',
Tmin=290.0, Tmax=3000.0,
Pmin=(0.001, 'atm'), Pmax=(100.0, 'atm'),
coeffs=[[-1.44280e+01, 2.59970e-01, -2.24320e-02, -2.78700e-03],
[ 2.20630e+01, 4.88090e-01, -3.96430e-02, -5.48110e-03],
[-2.32940e-01, 4.01900e-01, -2.60730e-02, -5.04860e-03],
[-2.93660e-01, 2.85680e-01, -9.33730e-03, -4.01020e-03],
[-2.26210e-01, 1.69190e-01, 4.85810e-03, -2.38030e-03],
[-1.43220e-01, 7.71110e-02, 1.27080e-02, -6.41540e-04]])
Note that the Chebyshev polynomials are not defined outside the interval
:math:`(-1,1)`, and therefore extrapolation of rates outside the range of
temperatures and pressure for which they are defined is strongly discouraged.
Surface Reactions
=================
Heterogeneous reactions on surfaces are represented by an extended Arrhenius-
like rate expression, which combines the modified Arrhenius rate expression with
further corrections dependent on the fractional surface coverages
:math:`\theta_k` of one or more surface species. The forward rate constant for a
reaction of this type is:
.. math::
k_f = A T^b \exp \left( - \frac{E_a}{RT} \right)
\prod_k 10^{a_k \theta_k} \theta_k^{m_k}
\exp \left( \frac{- E_k \theta_k}{RT} \right)
where :math:`A`, :math:`b`, and :math:`E_a` are the modified Arrhenius
parameters and :math:`a_k`, :math:`m_k`, and :math:`E_k` are the coverage
dependencies from species *k*. A reaction of this form with a single coverage
dependency (on the species ``H(S)``) can be written using class
:class:`surface_reaction` with the ``coverage`` keyword argument supplied to the
class :class:`Arrhenius`::
surface_reaction("2 H(S) => H2 + 2 PT(S)",
Arrhenius(A, b, E_a,
coverage=['H(S)', a_1, m_1, E_1]))
For a reaction with multiple coverage dependencies, the following syntax is
used::
surface_reaction("2 H(S) => H2 + 2 PT(S)",
Arrhenius(A, b, E_a,
coverage=[['H(S)', a_1, m_1, E_1],
['PT(S)', a_2, m_2, E_2]]))
Additional Options
==================
Reaction Orders
---------------
Explicit reaction orders different from the stoichiometric coefficients are
sometimes used for non-elementary reactions. For example, consider the global
reaction:
.. math::
\mathrm{C_8H_{18} + 12.5 O_2 \rightarrow 8 CO_2 + 9 H_2O}
the forward rate constant might be given as [#Westbrook1981]_:
.. math::
k_f = 4.6 \times 10^{11} [\mathrm{C_8H_{18}}]^{0.25} [\mathrm{O_2}]^{1.5}
\exp\left(\frac{30.0\,\mathrm{kcal/mol}}{RT}\right)
This reaction could be defined as::
reaction("C8H18 + 12.5 O2 => 8 CO2 + 9 H2O", [4.6e11, 0.0, 30.0],
order="C8H18:0.25 O2:1.5")
Special care is required in this case since the units of the pre-exponential
factor depend on the sum of the reaction orders, which may not be an integer.
Normally, reaction orders are required to be positive. However, in some cases
negative reaction orders are found to be better fits for experimental data. In
these cases, the default behavior may be overridden by adding
``negative_orders`` to the reaction options, e.g.::
reaction("C8H18 + 12.5 O2 => 8 CO2 + 9 H2O", [4.6e11, 0.0, 30.0],
order="C8H18:-0.25 O2:1.75", options=['negative_orders'])
.. rubric:: References
.. [#Gilbert1983] R. G. Gilbert, K. Luther, and
J. Troe. *Ber. Bunsenges. Phys. Chem.*, 87:169, 1983.
.. [#Lindemann1922] F. Lindemann. *Trans. Faraday Soc.*, 17:598, 1922.
.. [#Smith1997] Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel
W. Moriarty, Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald
K. Hanson, Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, , and
Zhiwei Qin. GRI-Mech version 3.0, 1997. see
http://www.me.berkeley.edu/gri_mech.
.. [#Stewart1989] P. H. Stewart, C. W. Larson, and D. Golden.
*Combustion and Flame*, 75:25, 1989.
.. [#Kee1989] R. J. Kee, F. M. Rupley, and J. A. Miller. Chemkin-II: A Fortran
chemical kinetics package for the analysis of gas-phase chemical
kinetics. Technical Report SAND89-8009, Sandia National Laboratories, 1989.
.. [#Westbrook1981] C. K. Westbrook and F. L. Dryer. Simplified reaction
mechanisms for the oxidation of hydrocarbon fuels in flames. *Combustion
Science and Technology* **27**, pp. 31--43. 1981.

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.. py:currentmodule:: cantera.ctml_writer
.. _sec-species:
********************
Elements and Species
********************
.. _sec-elements:
Elements
========
The :class:`element` entry defines an element or an isotope of an element. Note that
these entries are not often needed, since the the database file ``elements.xml``
is searched for element definitions when importing phase and interface
definitions. An explicit element entry is needed only if an isotope not in
``elements.xml`` is required::
element(symbol='C-13',
atomic_mass=13.003354826)
element("O-!8", 17.9991603)
Species
=======
For each species, a :class:`species` entry is required. Species are defined at
the top-level of the input file---their definitions are not embedded in a phase
or interface entry.
Species Name
------------
The name field may contain embedded parentheses, ``+`` or ``-`` signs to
indicate the charge, or just about anything else that is printable and not a
reserved character in XML. Some example name specifications::
name = 'CH4'
name = 'methane'
name = 'argon_2+'
name = 'CH2(singlet)'
Elemental Composition
---------------------
The elemental composition is specified in the atoms entry, as follows::
atoms = "C:1 O:2" # CO2
atoms = "C:1, O:2" # CO2 with optional comma
atoms = "Y:1 Ba:2 Cu:3 O:6.5" # stoichiometric YBCO
atoms = "" # a surface species representing an empty site
atoms = "Ar:1 E:-2" # Ar++
For gaseous species, the elemental composition is well-defined, since the
species represent distinct molecules. For species in solid or liquid solutions,
or on surfaces, there may be several possible ways of defining the species. For
example, an aqueous species might be defined with or without including the water
molecules in the solvation cage surrounding it.
For surface species, it is possible to omit the ``atoms`` field entirely, in
which case it is composed of nothing, and represents an empty surface site. This
can also be done to represent vacancies in solids. A charged vacancy can be
defined to be composed solely of electrons::
species(name = 'ysz-oxygen-vacancy',
atoms = 'O:0, E:2',
# ...,
)
Note that an atom number of zero may be given if desired, but is completely
equivalent to omitting that element.
The number of atoms of an element must be non-negative, except for the special
"element" ``E`` that represents an electron.
Thermodynamic Properties
------------------------
The :class:`phase` and :class:`ideal_interface` entries discussed in the last
chapter implement specific models for the thermodynamic properties appropriate
for the type of phase or interface they represent. Although each one may use
different expressions to compute the properties, they all require thermodynamic
property information for the individual species. For the phase types implemented
at present, the properties needed are:
1. the molar heat capacity at constant pressure :math:`\hat{c}^0_p(T)` for a
range of temperatures and a reference pressure :math:`P_0`;
2. the molar enthalpy :math:`\hat{h}(T_0, P_0)` at :math:`P_0` and a reference
temperature :math:`T_0`;
3. the absolute molar entropy :math:`\hat{s}(T_0, P_0)` at :math:`(T_0, P_0)`.
See: :ref:`sec-thermo-models`
.. _sec-species-transport-models:
Species Transport Coefficients
------------------------------
Transport property models in general require coefficients that express the
effect of each species on the transport properties of the phase. The
``transport`` field may be assigned an embedded entry that provides
species-specific coefficients.
Currently, the only entry type is :class:`gas_transport`, which supplies
parameters needed by the ideal-gas transport property models. The field values
and their units of the :class:`gas_transport` entry are compatible with the
transport database parameters described by Kee et al. [#Kee1986]_. Entries in
transport databases in the format described in their report can be used directly
in the fields of the :class:`gas_transport` entry, without requiring any unit
conversion. The numeric field values should all be entered as pure numbers, with
no attached units string.
.. _sec-thermo-models:
Thermodynamic Property Models
=============================
The entry types described in this section can be used to provide data for the
``thermo`` field of a :class:`species`. Each implements a different
*parameterization* (functional form) for the heat capacity. Note that there is
no requirement that all species in a phase use the same parameterization; each
species can use the one most appropriate to represent how the heat capacity
depends on temperature.
Currently, several types are implemented which provide species properties
appropriate for models of ideal gas mixtures, ideal solutions, and pure
compounds.
The NASA 7-Coefficient Polynomial Parameterization
--------------------------------------------------
The NASA 7-coefficient polynomial parameterization is used to compute the
species reference-state thermodynamic properties :math:`\hat{c}^0_p(T)`,
:math:`\hat{h}^0(T)` and :math:`\hat{s}^0(T)`.
The NASA parameterization represents :math:`\hat{c}^0_p(T)` with a fourth-order
polynomial:
.. math::
\frac{c_p^0(T)}{R} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4
\frac{h^0(T)}{RT} = a_0 + \frac{a1}{2}T + \frac{a_2}{3} T^2 +
\frac{a_3}{4} T^3 + \frac{a_4}{5} T^4 + a_5
\frac{s^0(T)}{R} = a_o \ln T + a_1 T + \frac{a_2}{2} T^2 + \frac{a_3}{3} T^3 +
\frac{a_4}{4} T^4 + a_6
Note that this is the "old" NASA polynomial form, used in the original NASA
equilibrium program and in Chemkin, which uses 7 coefficients in each of two
temperature regions. It is not compatible with the form used in the most recent
version of the NASA equilibrium program, which uses 9 coefficients for each
temperature region.
A NASA parameterization is defined by an embedded :class:`NASA` entry. Very
often, two NASA parameterizations are used for two contiguous temperature
ranges. This can be specified by assigning the ``thermo`` field of the
``species`` entry a sequence of two :class:`NASA` entries::
# use one NASA parameterization for T < 1000 K, and another for T > 1000 K.
species(name = "O2",
atoms = " O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
9.847302010E-06, -9.681295090E-09, 3.243728370E-12,
-1.063943560E+03, 3.657675730E+00] ),
NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
-7.579666690E-07, 2.094705550E-10, -2.167177940E-14,
-1.088457720E+03, 5.453231290E+00] ) ) )
The NASA 9-Coefficient Polynomial Parameterization
--------------------------------------------------
The NASA 9-coefficient polynomial parameterization [#McBride2002]_ ("NASA9" for
short) is an extension of the NASA 7-coefficient polynomial parameterization
which includes two additional terms in each temperature region, as well as
supporting an arbitrary number of temperature regions.
The NASA9 parameterization represents the species thermodynamic properties with
the following equations:
.. math::
\frac{C_p^0(T)}{R} = a_0 T^{-2} + a_1 T^{-1} + a_2 + a_3 T
+ a_4 T^2 + a_5 T^3 + a_6 T^4
\frac{H^0(T)}{RT} = - a_0 T^{-2} + a_1 \frac{\ln T}{T} + a_2
+ \frac{a_3}{2} T + \frac{a_4}{3} T^2 + \frac{a_5}{4} T^3 +
\frac{a_6}{5} T^4 + \frac{a_7}{T}
\frac{s^0(T)}{R} = - \frac{a_0}{2} T^{-2} - a_1 T^{-1} + a_2 \ln T
+ a_3 T + \frac{a_4}{2} T^2 + \frac{a_5}{3} T^3 + \frac{a_6}{4} T^4 + a_8
The following is an example of a species defined using the NASA9
parameterization in three different temperature regions::
species(name=u'CO2',
atoms='C:1 O:2',
thermo=(NASA9([200.00, 1000.00],
[ 4.943650540E+04, -6.264116010E+02, 5.301725240E+00,
2.503813816E-03, -2.127308728E-07, -7.689988780E-10,
2.849677801E-13, -4.528198460E+04, -7.048279440E+00]),
NASA9([1000.00, 6000.00],
[ 1.176962419E+05, -1.788791477E+03, 8.291523190E+00,
-9.223156780E-05, 4.863676880E-09, -1.891053312E-12,
6.330036590E-16, -3.908350590E+04, -2.652669281E+01]),
NASA9([6000.00, 20000.00],
[-1.544423287E+09, 1.016847056E+06, -2.561405230E+02,
3.369401080E-02, -2.181184337E-06, 6.991420840E-11,
-8.842351500E-16, -8.043214510E+06, 2.254177493E+03])),
note='Gurvich,1991 pt1 p27 pt2 p24. [g 9/99]')
Thermodynamic data for a range of species can be obtained from the `NASA
ThermoBuild <http://cearun.grc.nasa.gov/cea/index_ds.html>`_ tool. Using the web
interface, an input file can be obtained for a set of species. This input file
should then be modified so that the first line reads "`thermo nasa9`", as in the
following example::
thermo nasa9
200.000 1000.000 6000.000 20000.000 9/09/04
CO Gurvich,1979 pt1 p25 pt2 p29.
3 tpis79 C 1.00O 1.00 0.00 0.00 0.00 0 28.0101000 -110535.196
200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104
1.489045326D+04-2.922285939D+02 5.724527170D+00-8.176235030D-03 1.456903469D-05
-1.087746302D-08 3.027941827D-12 -1.303131878D+04-7.859241350D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104
4.619197250D+05-1.944704863D+03 5.916714180D+00-5.664282830D-04 1.398814540D-07
-1.787680361D-11 9.620935570D-16 -2.466261084D+03-1.387413108D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104
8.868662960D+08-7.500377840D+05 2.495474979D+02-3.956351100D-02 3.297772080D-06
-1.318409933D-10 1.998937948D-15 5.701421130D+06-2.060704786D+03
CO2 Gurvich,1991 pt1 p27 pt2 p24.
3 g 9/99 C 1.00O 2.00 0.00 0.00 0.00 0 44.0095000 -393510.000
200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469
4.943650540D+04-6.264116010D+02 5.301725240D+00 2.503813816D-03-2.127308728D-07
-7.689988780D-10 2.849677801D-13 -4.528198460D+04-7.048279440D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469
1.176962419D+05-1.788791477D+03 8.291523190D+00-9.223156780D-05 4.863676880D-09
-1.891053312D-12 6.330036590D-16 -3.908350590D+04-2.652669281D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469
-1.544423287D+09 1.016847056D+06-2.561405230D+02 3.369401080D-02-2.181184337D-06
6.991420840D-11-8.842351500D-16 -8.043214510D+06 2.254177493D+03
END PRODUCTS
END REACTANTS
This file (saved for example as `nasathermo.dat`) can then be converted to the
CTI format using the `ck2cti` script::
ck2cti --thermo=nasathermo.dat
To generate a full phase definition, create an input file defining the phase as
well, saved for example as `nasa.inp`::
elements
C O
end
species
CO CO2
end
The two input files can then be converted together by calling::
ck2cti --input=nasa.inp --thermo=nasathermo.dat
The Shomate Parameterization
----------------------------
The Shomate parameterization is:
.. math::
\hat{c}_p^0(T) = A + Bt + Ct^2 + Dt^3 + \frac{E}{t^2}
\hat{h}^0(T) = At + \frac{Bt^2}{2} + \frac{Ct^3}{3} + \frac{Dt^4}{4} -
\frac{E}{t} + F
\hat{s}^0(T) = A \ln t + B t + \frac{Ct^2}{2} + \frac{Dt^3}{3} -
\frac{E}{2t^2} + G
where :math:`t = T / 1000 K`. It requires 7 coefficients A, B, C, D, E, F, and
G. This parameterization is used to represent reference-state properties in the
`NIST Chemistry WebBook <http://webbook.nist.gov/chemistry>`_. The values of the
coefficients A through G should be entered precisely as shown there, with no
units attached. Unit conversions to SI will be handled internally.
Example usage of the :class:`Shomate` directive::
# use a single Shomate parameterization.
species(name = "O2",
atoms = " O:2 ",
thermo = Shomate( [298.0, 6000.0],
[29.659, 6.137261, -1.186521, 0.09578, -0.219663,
-9.861391, 237.948] ) )
Constant Heat Capacity
----------------------
In some cases, species properties may only be required at a single temperature
or over a narrow temperature range. In such cases, the heat capacity can be
approximated as constant, and simpler expressions can be used for the thermodynamic
properties. The :class:`const_cp` parameterization computes the properties as
follows:
.. math::
\hat{c}_p^0(T) = \hat{c}_p^0(T_0)
\hat{h}^0(T) = \hat{h}^0(T_0) + \hat{c}_p^0\cdot(T-T_0)
\hat{s}^0(T) = \hat{s}^0(T_0) + \hat{c}_p^0 \ln (T/T_0)
The parameterization uses four constants: :math:`T_0, \hat{c}_p^0(T_0),
\hat{h}^0(T_0), \hat{s}^0(T)`. The default value of :math:`T_0` is 298.15 K; the
default value for the other parameters is 0.0.
Example::
thermo = const_cp(h0=(-393.51, 'kJ/mol'),
s0=(213.785, 'J/mol/K'),
cp0=(37.12, 'J/mol/K'))
Assuming that the :func:`units` function has been used to set the default energy
units to Joules and the default quantity unit to kmol, this may be equivalently
written as::
thermo = const_cp(h0=-3.9351e8, s0=2.13785e5, cp0=3.712e4)
.. See ##REF## for more examples of use of this parameterization.
.. rubric:: References
.. [#Kee1986] R. J. Kee, G. Dixon-Lewis, J. Warnatz, M. E. Coltrin, and J. A. Miller.
A FORTRAN Computer Code Package for the Evaluation of Gas-Phase, Multicomponent
Transport Properties. Technical Report SAND86-8246, Sandia National Laboratories, 1986.
.. [#Mcbride2002] B. J. McBride, M. J. Zehe, S. Gordon. "NASA Glenn Coefficients
for Calculating Thermodynamic Properties of Individual Species,"
NASA/TP-2002-211556, Sept. 2002.

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@import url('./alabaster.css');
dl.method, dl.attribute, dl.staticmethod, dl.classmethod {
border-top: 1px solid #aaa;
padding-top: 4px;
}
dl.class, dl.function {
border-top: 2px solid #888;
padding-top: 4px;
}
.nav-link {
text-decoration: none !important;
font-family: -apple-system,BlinkMacSystemFont,"Segoe UI",Roboto,"Helvetica Neue",Arial,sans-serif,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol" !important;
font-size: 1rem !important;
}
#logo { width: 250px; }

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[theme]
inherit = alabaster
stylesheet = cantera.css

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******************************
Compiling Cantera C++ Programs
******************************
In general, it should be possible to use Cantera with any build system by
specifying the appropriate header and library paths, and specifying the required
libraries when linking. It is also necessary to specify the paths for libraries
used by Cantera, e.g. Sundials, BLAS, and LAPACK.
pkg-config
==========
On systems where the ``pkg-config`` program is installed, it can be used to
determine the correct compiler and linker flags for use with Cantera. For
example:
.. code-block:: bash
g++ myProgram.cpp -o myProgram $(pkg-config --cflags --libs cantera)
It can also be used to populate variables in a Makefile:
.. code-block:: make
CFLAGS += $(shell pkg-config --cflags cantera)
LIBS += $(shell pkg-config --libs cantera)
Or in an SConstruct file::
env.ParseConfig("pkg-config --cflags --libs cantera")
Note that ``pkg-config`` will work only if it can find the ``cantera.pc``
file. If Cantera's libraries are not installed in a standard location such as
``/usr/lib`` or ``/usr/local/lib``, you may need to set the ``PKG_CONFIG_PATH``
environment variable appropriately before using ``pkg-config``.
SCons
=====
SCons is a multi-platform, Python-based build system. It is the build system
used to compile Cantera. The description of how to build a project is contained
in a file named ``SConstruct``. The ``SConstruct`` file is actually a Python
script, which makes it very straightforward to add functionality to a
SCons-based build system.
A typical ``SConstruct`` file for compiling a program that uses Cantera might
look like this::
env = Environment()
env.Append(CCFLAGS='-g',
CPPPATH=['/usr/local/cantera/include',
'/usr/local/sundials/include'],
LIBS=['cantera', 'sundials_cvodes', 'sundials_ida',
'sundials_nvecserial', 'lapack', 'blas'],
LIBPATH=['/usr/local/cantera/lib',
'/usr/local/sundials/lib'],
LINKFLAGS=['-g', '-pthread'])
sample = env.Program('sample', 'sample.cpp')
Default(sample)
This script establishes what SCons refers to as a "construction environment"
named ``env``, and sets the header (``CPPPATH``) and library (``LIBPATH``) paths
to include the directories containing the Cantera headers and libraries, as well
as libraries that Cantera depends on, such as Sundials, BLAS, and LAPACK. Then,
a program named ``sample`` is compiled using the single source file
``sample.cpp``.
Several other example ``SConstruct`` files are included with the C++ examples
contained in the ``samples`` subdirectory of the Cantera installation directory.
For more information on SCons, see the `SCons Wiki <http://scons.org/wiki/>`_
and the `SCons homepage <http://www.scons.org>`_.
Make
====
Cantera is distributed with an "include Makefile" that can be used with
Make-based build systems. This file ``Cantera.mak`` is located in the
``samples`` subdirectory of the Cantera installation directory. To use it, add a
line referincing this file to the top of your Makefile::
include path/to/Cantera.mak
The path specified should be the relative path from the ``Makefile`` to
``Cantera.mak``. This file defines several variables which can be used in your
Makefile. The following is an example ``Makefile`` that uses the definitions
contained in ``Cantera.mak``:
.. code-block:: makefile
include ../../Cantera.mak
CC=gcc
CXX=g++
RM=rm -f
CCFLAGS=-g
CPPFLAGS=$(CANTERA_INCLUDES)
LDFLAGS=
LDLIBS=$(CANTERA_LIBS)
SRCS=sample.cpp
OBJS=$(subst .cpp,.o,$(SRCS))
all: sample
kinetics1: $(OBJS)
$(CXX) $(LDFLAGS) -o sample $(OBJS) $(LDLIBS)
clean:
$(RM) $(OBJS)
dist-clean: clean
$(RM) *~

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#include "cantera/thermo.h"
using namespace Cantera;
// The actual code is put into a function that
// can be called from the main program.
void simple_demo()
{
// Create a new phase
ThermoPhase* gas = newPhase("h2o2.cti","ohmech");
// Set its state by specifying T (500 K) P (2 atm) and the mole
// fractions. Note that the mole fractions do not need to sum to
// 1.0 - they will be normalized internally. Also, the values for
// any unspecified species will be set to zero.
gas->setState_TPX(500.0, 2.0*OneAtm, "H2O:1.0, H2:8.0, AR:1.0");
// Print a summary report of the state of the gas
std::cout << gas->report() << std::endl;
// Clean up
delete gas;
}
// the main program just calls function simple_demo within
// a 'try' block, and catches CanteraError exceptions that
// might be thrown
int main()
{
try {
simple_demo();
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
}
}

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#include "cantera/thermo.h"
using namespace Cantera;
void equil_demo()
{
std::auto_ptr<ThermoPhase> gas(newPhase("h2o2.cti","ohmech"));
gas->setState_TPX(1500.0, 2.0*OneAtm, "O2:1.0, H2:3.0, AR:1.0");
gas->equilibrate("TP");
std::cout << gas->report() << std::endl;
}
int main()
{
try {
equil_demo();
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
}
}

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************************************
Chemical Equilibrium Example Program
************************************
In the program below, the `equilibrate` method is called to set the gas to a
state of chemical equilibrium, holding the temperature and pressure fixed.
.. literalinclude:: demoequil.cpp
:language: c++
The program output is::
temperature 1500 K
pressure 202650 Pa
density 0.316828 kg/m^3
mean mol. weight 19.4985 amu
1 kg 1 kmol
----------- ------------
enthalpy -4.17903e+06 -8.149e+07 J
internal energy -4.81866e+06 -9.396e+07 J
entropy 11283.3 2.2e+05 J/K
Gibbs function -2.1104e+07 -4.115e+08 J
heat capacity c_p 1893.06 3.691e+04 J/K
heat capacity c_v 1466.65 2.86e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.249996 0.0258462 -19.2954
H 6.22521e-06 3.218e-07 -9.64768
O 7.66933e-12 6.29302e-12 -26.3767
O2 7.1586e-12 1.17479e-11 -52.7533
OH 3.55353e-07 3.09952e-07 -36.0243
H2O 0.499998 0.461963 -45.672
HO2 7.30338e-15 1.2363e-14 -62.401
H2O2 3.95781e-13 6.90429e-13 -72.0487
AR 0.249999 0.51219 -21.3391
How can we tell that this is really a state of chemical equilibrium? Well, by
applying the equation of reaction equilibrium to formation reactions from the
elements, it is straightforward to show that:
.. math:: \mu_k = \sum_m \lambda_m a_{km}.
where :math:`\mu_k` is the chemical potential of species *k*, :math:`a_{km}` is
the number of atoms of element *m* in species *k*, and :math:`\lambda_m` is the
chemical potential of the elemental species per atom (the so-called "element
potential"). In other words, the chemical potential of each species in an
equilibrium state is a linear sum of contributions from each atom. We see that
this is true in the output above---the chemical potential of H2 is exactly
twice that of H, the chemical potential for OH is the sum of the values for H
and O, the value for H2O2 is twice as large as the value for OH, and so on.
We'll see later how the :ct:`equilibrate <Cantera::ThermoPhase::equilibrate>`
function really works.

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****************
C++ Header Files
****************
Cantera provides some header files designed for use in C++ application
programs. These are designed to include those portions of Cantera needed for
particular types of calculations.
These headers are designed for use in C++ application programs, and are not
included by the Cantera core. The headers and their functions are:
``IdealGasMix.h``
Provides class :ct:`IdealGasMix`.
``Interface.h``
Provides class :ct:`Interface`.
``integrators.h``
ODE Integrators.
``kinetics.h``
Chemical kinetics.
``numerics.h``
Classes for matrices.
``onedim.h``
One-dimensional reacting flows.
``reactionpaths.h``
Reaction path diagrams.
``transport.h``
Transport properties.
``zerodim.h``
Zero-dimensional reactor networks.

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**************************
C++ Interface User's Guide
**************************
.. toctree::
:maxdepth: 2
compiling
headers
thermo
simple-example
equil-example

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*************************
A Very Simple C++ Program
*************************
A short C++ program that uses Cantera is shown below. This program reads in a
specification of a gas mixture from an input file, and then builds a new object
representing the mixture. It then sets the thermodynamic state and composition
of the gas mixture, and prints out a summary of its properties.
.. literalinclude:: demo1a.cpp
:language: c++
This program produces the output below::
temperature 500 K
pressure 202650 Pa
density 0.361163 kg/m^3
mean mol. weight 7.40903 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.47725e+06 -1.835e+07 J
internal energy -3.03836e+06 -2.251e+07 J
entropy 20700.1 1.534e+05 J/K
Gibbs function -1.28273e+07 -9.504e+07 J
heat capacity c_p 3919.29 2.904e+04 J/K
heat capacity c_v 2797.09 2.072e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.8 0.217667 -15.6441
H 0 0
O 0 0
O2 0 0
OH 0 0
H2O 0.1 0.243153 -82.9531
HO2 0 0
H2O2 0 0
AR 0.1 0.53918 -20.5027
As C++ programs go, this one is *very* short. It is the Cantera equivalent of
the "Hello, World" program most programming textbooks begin with. But it
illustrates some important points in writing Cantera C++ programs.
Catching :ct:`CanteraError` exceptions
======================================
The entire body of the program is put inside a function that is invoked within
a ``try`` block in the main program. In this way, exceptions thrown in the
function or in any procedure it calls may be caught. In this program, a
``catch`` block is defined for exceptions of type :ct:`CanteraError`. Cantera
throws exceptions of this type, so it is always a good idea to catch them. In
the ``catch`` block, function :ct:`showErrors` may be called to print the error
message associated with the exception.
The ``report`` function
=======================
The :ct:`report` function generates a nicely-formatted report of the properties of
a phase, including its composition in both mole (X) and mass (Y) units. For
each species present, the non-dimensional chemical potential is also printed.
This is handy particularly when doing equilibrium calculations. This function
is very useful to see at a glance the state of some phase.

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**********************************
Computing Thermodynamic Properties
**********************************
Class ThermoPhase
=================
Cantera can be used to compute thermodynamic properties of pure substances,
solutions, and mixtures of various types, including ones containing multiple
phases. The first step is to create an object that represents each phase. A
simple, complete program that creates an object representing a gas mixture and
prints its temperature is shown below:
.. code-block:: c++
#include "cantera/thermo.h"
#include <iostream>
int main(int argc, char** argv)
{
Cantera::ThermoPhase* gas = Cantera::newPhase("h2o2.cti","ohmech");
std::cout << gas->temperature() << std::endl;
return 0;
}
Class :ct:`ThermoPhase` is the base class for Cantera classes that represent
phases of matter. It defines the public interface for all classes that represent
phases. For example, it specifies that they all have a method :ct:`temperature
<ThermoPhase::temperature>` that returns the current temperature, a method
:ct:`setTemperature(double T) <ThermoPhase::setTemperature>` that sets the
temperature, a method :ct:`getChemPotentials(double* mu)
<ThermoPhase::getChemPotentials>` that writes the species chemical potentials
into array ``mu``, and so on.
Class ThermoPhase can be used to represent the intensive state of any
single-phase solution of multiple species. The phase may be a bulk,
three-dimensional phase (a gas, a liquid, or a solid), or it may be a
two-dimensional surface phase, or even a one-dimensional "edge" phase. The
specific attributes of each type of phase are specified by deriving a class from
:ct:`ThermoPhase` and providing implementations for its virtual methods.
Cantera has a wide variety of models for bulk phase currently. Special attention
(in terms of the speed of execution) has been paid to an ideal gas phase
implementation, where the species thermodynamic polynomial representations
adhere to either the NASA polynomial form or to the Shomate polynomoial
form. This is widely used in combustion applications, the original application
that Cantera was designed for. Recently, a lot of effort has been placed into
constructing non-ideal liquid phase thermodynamics models that are used in
electrochemistry and battery applications. These models include a Pitzer
implementation for brines solutions and a Margules excess Gibbs free energy
implementation for molten salts.
The Intensive Thermodynamic State
---------------------------------
Class :ct:`ThermoPhase` and classes derived from it work only with the intensive
thermodynamic state. That is, all extensive properties (enthalpy, entropy,
internal energy, volume, etc.) are computed for a unit quantity (on a mass or
mole basis). For example, there is a method :ct:`enthalpy_mole()` that returns
the molar enthalpy (J/kmol), and a method :ct:`enthalpy_mass()` that returns the
specific enthalpy (J/kg), but no method *enthalpy()* that would return the total
enthalpy (J). This is because class ThermoPhase does not store the total amount
(mass or mole) of the phase.
The intensive state of a single-component phase in equilibrium is fully
specified by the values of any *r*+1 independent thermodynamic properties, where
*r* is the number of reversible work modes. If the only reversible work mode is
compression (a "simple compressible substance"), then two properties suffice to
specify the intensive state. Class ThermoPhase stores internally the values of
the *temperature*, the *mass density*, and the *mass fractions* of all
species. These values are sufficient to fix the intensive thermodynamic state of
the phase, and to compute any other intensive properties. This choice is
arbitrary, and for most purposes you can't tell which properties are stored and
which are computed.
Derived Classes
---------------
Many of the methods of ThermoPhase are declared virtual, and are meant to be
overloaded in classes derived from ThermoPhase. For example, class
:ct:`IdealGasPhase` derives from :ct:`ThermoPhase`, and represents ideal gas
mixtures.
Although class ThermoPhase defines the interface for all classes representing
phases, it only provides implementations for a few of the methods. This is
because ThermoPhase does not actually know the equation of state of any
phase---this information is provided by classes that derive from ThermoPhase.
The methods implemented by ThermoPhase are ones that apply to all phases,
independent of the equation of state. For example, it implements methods
``temperature()`` and ``setTemperature()``, since the temperature value is
stored internally.
* `Classes which inherit from ThermoPhase <../../../doxygen/html/group__thermoprops.html>`_
* `Classes which handle standard states for species <../../../doxygen/html/group__spthermo.html>`_
Example Program
===============
In the program below, a gas mixture object is created, and a few thermodynamic
properties are computed and printed out:
.. literalinclude:: thermodemo.cpp
:language: c++
Note that the methods that compute the properties take no input parameters. The
properties are computed for the state that has been previously set and stored
internally within the object.
Naming Conventions
------------------
- methods that return *molar* properties have names that end in ``_mole``.
- methods that return properties *per unit mass* have names that end in
``_mass``.
- methods that write an array of values into a supplied output array have names
that begin with ``get``. For example, the method
:ct:`ThermoPhase::getChemPotentials(double* mu)` writes the species chemical
potentials into the output array ``mu``.
The thermodynamic property methods are declared in class :ct:`ThermoPhase`,
which is the base class from which all classes that represent any type of phase
of matter derive.
See :ct:`ThermoPhase` for the full list of available thermodynamic properties.

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#include "cantera/thermo.h"
using namespace Cantera;
void thermo_demo(const std::string& file, const std::string& phase)
{
ThermoPhase* gas = newPhase(file, phase);
gas->setState_TPX(1500.0, 2.0*OneAtm, "O2:1.0, H2:3.0, AR:1.0");
// temperature, pressure, and density
std::cout << gas->temperature() << std::endl;
std::cout << gas->pressure() << std::endl;
std::cout << gas->density() << std::endl;
// molar thermodynamic properties
std::cout << gas->enthalpy_mole() << std::endl;
std::cout << gas->entropy_mole() << std::endl;
// specific (per unit mass) thermodynamic properties
std::cout << gas->enthalpy_mass() << std::endl;
std::cout << gas->entropy_mass() << std::endl;
// chemical potentials of the species
int numSpecies = gas->nSpecies();
vector_fp mu(numSpecies);
gas->getChemPotentials(&mu[0]);
int n;
for (n = 0; n < numSpecies; n++) {
std::cout << gas->speciesName(n) << " " << mu[n] << std::endl;
}
}
int main(int argc, char** argv)
{
try {
thermo_demo("h2o2.cti","ohmech");
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
return 1;
}
return 0;
}

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@ -7,48 +7,48 @@ These values are the same as those in the Cantera C++ header file ct_defs.h.
.. data:: avogadro
Avogadro's Number, kmol\ :sup:`-1`
Avogadro's Number, /kmol
.. data:: gas_constant
The ideal gas constant, J kmol\ :sup:`-1` K\ :sup:`-1`
The ideal gas constant in J/kmol-K
.. data:: one_atm
One atmosphere, Pa
One atmosphere in Pascals
.. data:: boltzmann
Boltzmann constant, m\ :sup:`2` kg s\ :sup:`-2` K\ :sup:`-1`
Boltzmann constant
.. data:: planck
Planck constant, J s
Planck constant (J/s)
.. data:: stefan_boltzmann
The Stefan-Boltzmann constant, W m\ :sup:`-2` K\ :sup:`-4`
The Stefan-Boltzmann constant, W/m^2K^4
.. data:: electron_charge
The charge on an electron, C
The charge on an electron (C)
.. data:: electron_mass
The mass of an electron, kg
The mass of an electron (kg)
.. data:: faraday
Faraday constant, C kmol\ :sup:`-1`
Faraday constant, C/kmol
.. data:: light_speed
Speed of Light, m s\ :sup:`-1`
Speed of Light (m/s).
.. data:: permeability_0
Permeability of free space, m kg s\ :sup:`-2` A\ :sup:`-2`
Permeability of free space :math:`\mu_0` in N/A^2.
.. data:: epsilon_0
Permittivity of free space, s\ :sup:`4` A\ :sup:`2` m\ :sup:`-3` kg\ :sup:`-1`
Permittivity of free space (Farads/m = C^2/N/m^2)

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.. _py-example-@script_name@:
@script_name@
=======================================================================
.. literalinclude:: @script_path@

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.. _sec-cython-examples:
.. py:currentmodule:: cantera
Index of Examples
=================
This is an index of the examples included with the Cantera Python module. They
can be found in the `examples` subdirectory of the Cantera Python module's
installation directory. To determine the location of this directory, run the following in your Python interpreter::
import cantera.examples
print(cantera.examples.__path__)
Thermodynamics
--------------
.. toctree::
:glob:
examples/thermo*
Kinetics
--------
.. toctree::
:glob:
examples/kinetics*
Transport
---------
.. toctree::
:glob:
examples/transport*
Reactor Networks
----------------
.. toctree::
:glob:
examples/reactors*
One-dimensional Flames
----------------------
.. toctree::
:glob:
examples/onedim*
Multiphase Mixtures
-------------------
.. toctree::
:glob:
examples/multiphase*
Surface Chemistry
-----------------
.. toctree::
:glob:
examples/surface_chemistry*

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.. py:currentmodule:: cantera
Objects Representing Phases
===========================
.. contents::
:local:
Composite Phase Objects
-----------------------
Creating Phase Objects
======================
These classes are composite representations of a substance which has
thermodynamic, chemical kinetic, and (optionally) transport properties.
@ -18,33 +12,7 @@ thermodynamic, chemical kinetic, and (optionally) transport properties.
.. autoclass:: DustyGas(infile, phaseid='')
Pure Fluid Phases
-----------------
The following convenience functions can be used to create `PureFluid` objects
with the indicated equation of state:
.. autofunction:: CarbonDioxide
.. autofunction:: Heptane
.. autofunction:: Hfc134a
.. autofunction:: Hydrogen
.. autofunction:: Methane
.. autofunction:: Nitrogen
.. autofunction:: Oxygen
.. autofunction:: Water
Representing Quantities of Phases
---------------------------------
.. autoclass:: Quantity
Representing Multiple States
----------------------------
.. autoclass:: SolutionArray
Utility Functions
-----------------
.. autofunction:: add_directory
.. autofunction:: get_data_directories

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@ -8,6 +8,8 @@ Contents:
.. toctree::
:maxdepth: 2
migrating
tutorial
importing
thermo
kinetics
@ -15,3 +17,4 @@ Contents:
zerodim
onedim
constants
examples

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Chemical Kinetics
=================
.. contents::
:local:
Kinetics Managers
-----------------
Kinetics
^^^^^^^^
.. autoclass:: Kinetics(infile='', phaseid='', phases=())
InterfaceKinetics
^^^^^^^^^^^^^^^^^
.. autoclass:: InterfaceKinetics
Reactions
---------
These classes contain the definition of a single reaction and its associated
rate expression, independent of a specific `Kinetics` object.
rate expression, indepenent of a specific `Kinetics` object.
Reaction
^^^^^^^^
.. autoclass:: Reaction(reactants='', products='')
:no-undoc-members:
ElementaryReaction
^^^^^^^^^^^^^^^^^^
.. autoclass:: ElementaryReaction(reactants='', products='')
:no-undoc-members:
ThreeBodyReaction
^^^^^^^^^^^^^^^^^
.. autoclass:: ThreeBodyReaction(reactants='', products='')
:no-undoc-members:
FalloffReaction
^^^^^^^^^^^^^^^
.. autoclass:: FalloffReaction(reactants='', products='')
:no-undoc-members:
ChemicallyActivatedReaction
^^^^^^^^^^^^^^^^^^^^^^^^^^^
.. autoclass:: ChemicallyActivatedReaction(reactants='', products='')
:no-undoc-members:
PlogReaction
^^^^^^^^^^^^
.. autoclass:: PlogReaction(reactants='', products='')
:no-undoc-members:
ChebyshevReaction
^^^^^^^^^^^^^^^^^
.. autoclass:: ChebyshevReaction(reactants='', products='')
:no-undoc-members:
InterfaceReaction
^^^^^^^^^^^^^^^^^
.. autoclass:: InterfaceReaction(reactants='', products='')
:no-undoc-members:
Auxilliary Reaction Data
------------------------
Arrhenius
^^^^^^^^^
.. autoclass:: Arrhenius(A, b, E)
Falloff
^^^^^^^
.. autoclass:: Falloff(coeffs=(), init=True)
:no-undoc-members:
TroeFalloff
^^^^^^^^^^^
.. autoclass:: TroeFalloff(coeffs=(), init=True)
:no-undoc-members:
SriFalloff
^^^^^^^^^^
.. autoclass:: SriFalloff(coeffs=(), init=True)
:no-undoc-members:
Reaction Path Analysis
----------------------
ReactionPathDiagram
^^^^^^^^^^^^^^^^^^^
.. autoclass:: ReactionPathDiagram(Kinetics kin, str element)

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.. _sec-python-migration:
Migrating from the Old Python Module
************************************
With the introduction of the new Cython-based Python module in Cantera 2.1,
there are a number of changes to the interface which require modifications to
scripts in order for them to work with the new module. Broadly speaking, the
changes to the interface are intended to make the Cantera Python module easier
to use, and provide a more "Pythonic" interface by making use of common Python
language idioms, language features, and style guidelines.
This document describes the changes to the Python module which are likely to
require modifications to existing code.
Importing the Python Module
---------------------------
The name of the Python module is now ``cantera`` with a lowercase "c". This
change is made partly for compliance with `PEP8
<http://www.python.org/dev/peps/pep-0008/#package-and-module-names>`_.
Furthermore, the various submodules, e.g. ``Cantera.Reactor`` have been
eliminated. All classes and functions are available directly in the
``cantera`` module.
To avoid the namespace clutter introduced by using ``import *``, the following
syntax is preferred::
>>> import cantera as ct
Naming Conventions
------------------
Generally, the names used in the Cantera Python module have been changed to
follow the recommendations of PEP8. This means that the names of methods and
properties are generally written as ``lowercase_with_underscores`` instead of
``capitalizingEachWord``. Also, some abbreviated names have been expanded. For
example, the following function calls::
>>> gas.speciesName(0)
>>> gas.nAtoms('H2', 'H')
>>> gas.reactionEqn(3)
should be replaced with::
>>> gas.species_name(0)
>>> gas.n_atoms('H2', 'H')
>>> gas.reaction_equation(3)
Importing Phases
----------------
The functions ``importPhase`` and ``IdealGasMix`` have been removed.
`Solution` objects, which represent the phase (regardless of the underlying
thermodynamic model) as well as providing access to kinetics and transport
properties, are created directly using the `Solution` class. For example::
>>> gas = Solution('h2o2.xml')
Creates an object which represents an ``IdealGasPhase`` mixture with a
``GasKinetics`` reaction mechansm and a ``MixTransport`` transport model,
based on the parameters specified in the input file.
For importing multiple phases from a single file, the ``importPhases`` function
has been retained with the new name ``import_phases``::
>>> gas, anode_bulk, oxide = ct.import_phases('sofc.cti',
['gas', 'metal', 'oxide_bulk'])
Interfaces and edges are created using the `Interface` class, which represents
both 1D and 2D interfaces, rather than using the ``importEdge`` and
``importInterface`` functions::
>>> anode_surf = ct.Interface('sofc.cti', 'metal_surface', [gas])
>>> oxide_surf = ct.Interface('sofc.cti', 'oxide_surface', [gas, oxide])
>>> tpb = ct.Interface('sofc.cti', 'tpb', [anode_bulk, anode_surf, oxide_surf])
Accessing Properties
--------------------
Most methods for accessing and setting the properties of objects have been
replaced with Python "properties" which do not need to be "called" in order to
accessed or changed. For example, the following::
>>> u = gas.intEnergy_mass()
>>> Wmx = gas.meanMolecularWeight()
>>> kf = gas.fwdRateConstants()
>>> gas.setName('foo')
should be replaced with::
>>> u = gas.int_energy_mass
>>> Wmx = gas.mean_molecular_weight
>>> kf = gas.forward_rate_constants
>>> gas.name = 'foo'
Some common properties have been renamed according to the variable that is
typically used to represent them::
>>> gas.temperature()
>>> gas.pressure()
>>> gas.massFractions()
should be replaced with::
>>> gas.T
>>> gas.P
>>> gas.Y
For pure fluid phases, the property ``X`` refers to the vapor mass fraction or
"quality" of the phase. The following::
>>> w = Cantera.liquidvapor.Water()
>>> w.set(T=400, Vapor=0.5)
should be replaced with::
>>> w = ct.Water()
>>> w.TX = 400, 0.5
Setting Thermodyamic State
--------------------------
The ``set`` method has been removed in favor of property pairs or triplets. The
following::
>>> gas.setMoleFractions('CH4:1.0, O2:0.1')
>>> gas.set(X='CH4:1.0, O2:0.1')
>>> gas.set(U=-1.1e6, V=5.5)
>>> gas.set(T=300, P=101325, Y='H2:1.0')
should be replaced with::
>>> gas.X = 'CH4:1.0, O2:0.1'
>>> gas.X = 'CH4:1.0, O2:0.1'
>>> gas.UV = -1.1e6, 5.5
>>> gas.TPY = 300, 101325, 'H2:1.0'
The ``saveState`` and ``restoreState`` methods have been removed. Their
functionality can be replicated as follows::
>>> state = gas.TDY
>>> # (operations that modify gas)
>>> gas.TDY = state
Printing Phase Summaries
------------------------
`Solution` objects no longer print out a verbose summary as their string
representation. Instead, the summary report can be generated using the
`report()` method, which returns a string, or by calling the `Solution` object
to print the report to the screen. The following are equivalent::
>>> print(gas.report())
>>> gas()
Getting Properties for a Subset of Species
------------------------------------------
Some methods previously accepted an optional list of species as a filter, e.g.::
>>> gas.massFractions(['OH','H'])
This is not compatible with the Python "property" syntax, so the following
alternative is used instead::
>>> gas['OH','H2'].Y
array([ 0., 1.])
This works for any property which returns a value for each species, and works
with species names, indices, and index ranges::
>>> gas[1,2,6].partial_molar_cp
array([ 20786.15525072, 21900.30946418, 34929.99146762])
>>> gas[3:6].species_names
['O2', 'OH', 'H2O']
Furthermore, the "sliced" object itself can be saved and used without needing
to specify the species list again::
>>> reactants = gas['H2','O2']
>>> reactants.X
array([ 1., 0.])
Transport Models
----------------
The old method for setting the transport model, `switchTransportModel` has been
replaced with the `transport_model` property. To use the multicomponent
transport model::
>>> gas.transport_model = 'Multi'
Note that unlike the previous implementation, only one transport model can be
associated with a `Solution` object at a time, so there is a larger cost with
switching models. If you need to alternate between transport models, it is
generally better to use two different `Solution` objects.
Reactor Networks
----------------
As with the `Solution` class, properties are now used to get and set most
parameters of reactors, flow devices, walls, etc. The following old code::
>>> Y = reactor.massFractions()
>>> X = reactor.contents().moleFractions()
>>> wall.setArea(2.0)
>>> net.setTolerances(1e-8, 1e-14)
should be replaced with::
>>> Y = reactor.Y
>>> X = reactor.thermo.X
>>> wall.area = 2.0
>>> net.rtol = 1e-8
>>> net.atol = 1e-14
Time-varying parameters have not been replaced with properties, since they
need to be evaluated at a particular time.
Elimination of the ``Func`` Module
----------------------------------
The ``Func`` module is no longer necessary, as the Cython module allows any
callable Python object (lambda, function, or class) to be used in places where
a function of a single variable are needed. For example, to set the velocity
of a wall as a function of time, the following are equivalent::
>>> wall.set_velocity(lambda t: np.cos(3*t))
>>> def myfunc(z):
... return np.cos(3*z)
>>> wall.set_velocity(myfunc)
One-Dimensional Reacting Flows
------------------------------
As elsewhere, the ``set`` method has been eliminated. The following old usage::
>>> f.fuel_inlet.set(massflux=mdot_f,
>>> mole_fractions=comp_f,
>>> temperature=tin_f)
>>> f.set(energy = 'off')
should be replaced with::
>>> f.fuel_inlet.mdot = mdot_f
>>> f.fuel_inlet.X = comp_f
>>> f.fuel_inlet.T = tin_f
>>> f.energy_enabled = False
However, the methods for setting tolerances and refinement criteria have been
retained in slightly modified forms. The following::
>>> f.set(tol=tol_ss, tol_time=tol_ts)
>>> f.setRefineCriteria(ratio=4, slope=0.2, curve=0.3, prune=0.04)
should be replaced with::
>>> f.flame.set_steady_tolerances(default=tol_ss)
>>> f.flame.set_transient_tolerances(default=tol_ts)
>>> f.set_refine_criteria(ratio=4, slope=0.2, curve=0.3, prune=0.04)
To change the transport model and enbale calculation of the Soret diffusion
term, the following::
>>> gas.addTransportModel('Multi')
>>> gas.switchTransportModel('Multi')
>>> f.flame.setTransportModel(gas)
>>> f.flame.enableSoret()
should be replaced with::
>>> f.transport_model = 'Multi'
>>> f.soret_enabled = True

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.. py:currentmodule:: cantera
.. _sec-cython-onedim:
One-dimensional Reacting Flows
==============================
@ -13,59 +11,28 @@ Composite Domains
FreeFlame
^^^^^^^^^
.. autoclass:: FreeFlame(gas, grid=None, width=None)
.. autoclass:: FreeFlame(gas, grid=None)
BurnerFlame
^^^^^^^^^^^
.. autoclass:: BurnerFlame(gas, grid=None, width=None)
.. autoclass:: BurnerFlame(gas, grid=None)
CounterflowDiffusionFlame
^^^^^^^^^^^^^^^^^^^^^^^^^
.. autoclass:: CounterflowDiffusionFlame(gas, grid=None, width=None)
CounterflowPremixedFlame
^^^^^^^^^^^^^^^^^^^^^^^^
.. autoclass:: CounterflowPremixedFlame(gas, grid=None, width=None)
ImpingingJet
^^^^^^^^^^^^
.. autoclass:: ImpingingJet(gas, grid=None, width=None)
IonFreeFlame
^^^^^^^^^^^^
.. autoclass:: IonFreeFlame(gas, grid=None, width=None)
.. autoattribute:: E
.. autoattribute:: electric_field_enabled
.. automethod:: solve
IonBurnerFlame
^^^^^^^^^^^^^^
.. autoclass:: IonBurnerFlame(gas, grid=None, width=None)
.. autoattribute:: E
.. autoattribute:: electric_field_enabled
.. automethod:: solve
.. autoclass:: CounterflowDiffusionFlame(gas, grid=None)
Flow Domains
------------
IdealGasFlow
^^^^^^^^^^^^
.. autoclass:: IdealGasFlow(thermo)
:inherited-members:
IonFlow
^^^^^^^
.. autoclass:: IonFlow(thermo)
FreeFlow
^^^^^^^^
.. autoclass:: FreeFlow(thermo)
:inherited-members:
AxisymmetricStagnationFlow
^^^^^^^^^^^^^^^^^^^^^^^^^^
.. autoclass:: AxisymmetricStagnationFlow(thermo)
:inherited-members:
Boundaries
----------

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.. py:currentmodule:: cantera
Thermodynamic Properties
========================
.. contents::
:local:
Phases
------
These classes are used to describe the thermodynamic state of a system.
ThermoPhase
^^^^^^^^^^^
.. autoclass:: ThermoPhase(infile='', phaseid='')
InterfacePhase
^^^^^^^^^^^^^^
.. autoclass:: InterfacePhase(infile='', phaseid='')
PureFluid
^^^^^^^^^
.. autoclass:: PureFluid(infile='', phaseid='')
Mixture
@ -40,31 +28,12 @@ Species Thermodynamic Properties
These classes are used to describe the reference-state thermodynamic properties
of a pure species.
SpeciesThermo
^^^^^^^^^^^^^
.. autoclass:: SpeciesThermo(T_low, T_high, P_ref, coeffs)
ConstantCp
^^^^^^^^^^
.. autoclass:: ConstantCp(T_low, T_high, P_ref, coeffs)
:no-undoc-members:
NasaPoly2
^^^^^^^^^
.. autoclass:: NasaPoly2(T_low, T_high, P_ref, coeffs)
:no-undoc-members:
ShomatePoly2
^^^^^^^^^^^^
.. autoclass:: ShomatePoly2(T_low, T_high, P_ref, coeffs)
:no-undoc-members:
Element
-------
.. autoclass:: Element
:no-undoc-members:
.. autoattribute:: num_elements_defined
.. autoattribute:: element_symbols
.. autoattribute:: element_names

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.. py:currentmodule:: cantera
Tutorial
========
Getting Started
---------------
Start by opening an interactive Python session, e.g. by running `IPython
<http://ipython.org/>`_. Import the Cantera Python module by running::
>>> import cantera as ct
When using Cantera, the first thing you usually need is an object representing
some phase of matter. Here, we'll create a gas mixture::
>>> gas1 = ct.Solution('gri30.xml')
To view the state of the mixture, *call* the `gas1` object as if it were a
function::
>>> gas1()
You should see something like this::
gri30:
temperature 300 K
pressure 101325 Pa
density 0.0818891 kg/m^3
mean mol. weight 2.01588 amu
1 kg 1 kmol
----------- ------------
enthalpy 26470.1 5.336e+04 J
internal energy -1.21087e+06 -2.441e+06 J
entropy 64913.9 1.309e+05 J/K
Gibbs function -1.94477e+07 -3.92e+07 J
heat capacity c_p 14311.8 2.885e+04 J/K
heat capacity c_v 10187.3 2.054e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 1 1 -15.7173
[ +52 minor] 0 0
What you have just done is to create an object, `gas1` that implements GRI-
Mech 3.0, the 53-species, 325-reaction natural gas combustion mechanism
developed by Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W.
Moriarty, Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K.
Hanson, Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, and
Zhiwei Qin. See http://www.me.berkeley.edu/gri_mech/ for more information.
The `gas1` object has properties you would expect for a gas mixture - it has a
temperature, a pressure, species mole and mass fractions, etc. As we'll soon
see, it has many more properties.
The summary of the state of `gas1` printed above shows that new objects
created from the `gri30.xml` input file start out with a temperature of 300 K,
a pressure of 1 atm, and have a composition that consists of only one species,
in this case hydrogen. There is nothing special about H2 - it just happens to
be the first species listed in the input file defining GRI-Mech 3.0. In
general, whichever species is listed first will initially have a mole fraction
of 1.0, and all of the others will be zero.
Setting the State
~~~~~~~~~~~~~~~~~
The state of the object can easily be changed. For example::
>>> gas1.TP = 1200, 101325
sets the temperature to 1200 K and the pressure to 101325 Pa (Cantera always
uses SI units). After this statement, calling ``gas1()`` results in::
gri30:
temperature 1200 K
pressure 101325 Pa
density 0.0204723 kg/m^3
mean mol. weight 2.01588 amu
1 kg 1 kmol
----------- ------------
enthalpy 1.32956e+07 2.68e+07 J
internal energy 8.34619e+06 1.682e+07 J
entropy 85227.6 1.718e+05 J/K
Gibbs function -8.89775e+07 -1.794e+08 J
heat capacity c_p 15377.9 3.1e+04 J/K
heat capacity c_v 11253.4 2.269e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 1 1 -17.9775
[ +52 minor] 0 0
Notice that the temperature has been changed as requested, but the pressure
has changed too. The density and composition have not.
Thermodynamics generally requires that *two* properties in addition to
composition information be specified to fix the intensive state of a substance
(or mixture). The state of the mixture can be set using several combinations
of two properties. The following are all equivalent::
>>> gas1.TP = 1200, 101325 # temperature, pressure
>>> gas1.TD = 1200, 0.0204723 # temperature, density
>>> gas1.HP = 1.32956e7, 101325 # specific enthalpy, pressure
>>> gas1.UV = 8.34619e6, 1/0.0204723 # specific internal energy, specific volume
>>> gas1.SP = 85227.6, 101325 # specific entropy, pressure
>>> gas1.SV = 85227.6, 1/0.0204723 # specific entropy, specific volume
In each case, the values of the extensive properties must be entered *per unit
mass*.
Properties may be read independently or together::
>>> gas1.T
1200.0
>>> gas1.h
13295567.68
>>> gas1.UV
(8346188.494954427, 48.8465747765848)
The composition can be set in terms of either mole fractions (``X``) or mass
fractions (``Y``)::
>>> gas1.X = 'CH4:1, O2:2, N2:7.52'
When the composition alone is changed, the temperature and density are held
constant. This means that the pressure and other intensive properties will
change. The composition can also be set in conjunction with the intensive
properties of the mixture::
>>> gas1.TPX = 1200, 101325, 'CH4:1, O2:2, N2:7.52'
>>> gas1()
results in::
gri30:
temperature 1200 K
pressure 101325 Pa
density 0.280629 kg/m^3
mean mol. weight 27.6332 amu
1 kg 1 kmol
----------- ------------
enthalpy 861943 2.382e+07 J
internal energy 500879 1.384e+07 J
entropy 8914.3 2.463e+05 J/K
Gibbs function -9.83522e+06 -2.718e+08 J
heat capacity c_p 1397.26 3.861e+04 J/K
heat capacity c_v 1096.38 3.03e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
O2 0.190114 0.220149 -28.7472
CH4 0.095057 0.0551863 -35.961
N2 0.714829 0.724665 -25.6789
[ +50 minor] 0 0
The composition above was specified using a string. The format is a comma-
separated list of ``<species name>:<relative mole numbers>`` pairs. The mole
numbers will be normalized to produce the mole fractions, and therefore they
are "relative" mole numbers. Mass fractions can be set in this way too by
changing ``X`` to ``Y`` in the above statements.
The composition can also be set using an array, which must have the same size
as the number of species. For example, to set all 53 mole fractions to the
same value, do this::
>>> gas1.X = np.ones(53) # NumPy array of 53 ones
Or, to set all the mass fractions to equal values::
>>> gas1.Y = np.ones(53)
When setting the state, you can control what properties are held constant by
passing the special value `None` to the property setter. For example, to
change the specific volume to 2.1 m^3/kg while holding entropy constant::
>>> gas1.SV = None, 2.1
Or to set the mass fractions while holding temperature and pressure constant::
>>> gas1.TPX = None, None, 'CH4:1.0, O2:0.5'
Working With Mechanism Files
----------------------------
In previous example, we created an object that models an ideal gas mixture
with the species and reactions of GRI-Mech 3.0, using the ``gri30.xml`` input
file included with Cantera. This is a "pre-processed" XML input file written
in a format that is easy for Cantera to parse. Cantera also supports an input
file format that is easier to write, called *CTI*. Several reaction mechanism
files in this format are included with Cantera, including ones that model
high- temperature air, a hydrogen/oxygen reaction mechanism, and a few surface
reaction mechanisms. These files are usually located in the ``data``
subdirectory of the Cantera installation directory, e.g. ``C:\\Program
Files\\Cantera\\data`` on Windows or ``/usr/local/cantera/data/`` on
Unix/Linux/Mac OS X machines, depending on how you installed Cantera and the
options you specified.
If for some reason Cantera has difficulty finding where these files are on your
system, set environment variable ``CANTERA_DATA`` to the directory or
directories (separated using ``;`` on Windows or ``:`` on other operating
systems) where they are located. Alternatively, you can call function
`add_directory` to add a directory to the Cantera search path::
>>> ct.add_directory('/usr/local/cantera/my_data_files')
Cantera input files are plain text files, and can be created with any text
editor. See the document :ref:`sec-defining-phases` for more information.
A Cantera input file may contain more than one phase specification, or may
contain specifications of interfaces (surfaces). Here we import definitions of
two bulk phases and the interface between them from file ``diamond.cti``::
>>> gas2 = ct.Solution('diamond.cti', 'gas')
>>> diamond = ct.Solution('diamond.cti', 'diamond')
>>> diamond_surf = ct.Interface('diamond.cti' , 'diamond_100',
[gas2, diamond])
Note that the bulk (i.e., 3D or homogeneous) phases that participate in the
surface reactions must also be passed as arguments to `Interface`.
Converting CK-format files
~~~~~~~~~~~~~~~~~~~~~~~~~~
Many existing reaction mechanism files are in "CK format," by which we mean
the input file format developed for use with the Chemkin-II software package.
[See R. J. Kee, F. M. Rupley, and J. A. Miller, Sandia National Laboratories
Report SAND89-8009 (1989).]
Cantera comes with a converter utility program ``ck2cti`` (or ``ck2cti.py``)
that converts CK format into Cantera format. This program should be run from
the command line first to convert any CK files you plan to use into Cantera
format. Here's an example of how to use it. The command::
$python ck2cti.py --input=mech.inp --thermo=therm.dat --transport=tran.dat
will produce the file ``mech.cti`` in the current directory.
Getting Help
------------
In addition to the Sphinx-generated :ref:`sec-cython-documentation`,
documentation of the Python classes and their methods can be accessed from
within the Python interpreter as well.
Suppose you have created a Cantera object and want to know what methods are
available for it, and get help on using the methods::
>>> g = ct.Solution('gri30.xml')
To get help on the Python class that this object is an instance of::
>>> help(g)
For a simple list of the properties and methods of this object::
>>> dir(g)
To get help on a specific method, e.g. the ``species_index`` method::
>>> help(g.species_index)
For properties, getting the documentation is slightly trickier, as the usual
method will give you the help for the *result*, e.g.::
>>> help(g.T)
will provide help on Python's ``float`` class. To get the help for the
temperature property, ask for the attribute of the class object itself::
>>> help(g.__class__.T)
If you are using the IPython shell, help can also be obtained using the `?`
syntax::
In[1]: g.species_index?
Chemical Equilibrium
--------------------
To set a gas mixture to a state of chemical equilibrium, use the equilibrate
method::
>>> import cantera as ct
>>> g = ct.Solution('gri30.xml')
>>> g.TPX = 300.0, ct.one_atm, 'CH4:0.95,O2:2,N2:7.52'
>>> g.equilibrate('TP')
The above statement sets the state of object ``g`` to the state of chemical
equilibrium holding temperature and pressure fixed. Alternatively, the
specific enthalpy and pressure can be held fixed::
>>> g.TPX = 300.0, ct.one_atm, 'CH4:0.95,O2:2,N2:7.52'
>>> g.equilibrate('HP')
Other options are:
- 'UV' fixed specific internal energy and specific volume
- 'SV' fixed specific entropy and specific volume
- 'SP' fixed specific entropy and pressure
How can you tell if ``equilibrate`` has correctly found the chemical equilibrium
state? One way is verify that the net rates of progress of all reversible
reactions are zero. Here is the code to do this:
>>> g.TPX = 300.0, ct.one_atm, 'CH4:0.95,O2:2,N2:7.52'
>>> g.equilibrate('HP')
>>> rf = g.forward_rates_of_progress
>>> rr = g.reverse_rates_of_progress
>>> for i in range(g.n_reactions):
>>> if g.is_reversible(i) and rf[i] != 0.0:
>>> print(' %4i %10.4g ' % (i, (rf[i] - rr[i])/rf[i]))
If the magnitudes of the numbers in this list are all very small, then each
reversible reaction is very nearly equilibrated, which only occurs if the gas
is in chemical equilibrium.
You might be wondering how ``equilibrate`` works. (Then again, you might not).
Method ``equilibrate`` invokes Cantera's chemical equilibrium solver, which uses
an element potential method. The element potential method is one of a class of
equivalent *nonstoichiometric* methods that all have the characteristic that
the problem reduces to solving a set of M nonlinear algebraic equations, where
M is the number of elements (not species). The so-called *stoichiometric*
methods, on the other hand, (including Gibbs minimization), require solving K
nonlinear equations, where K is the number of species (usually K >> M). See
Smith and Missen, "Chemical Reaction Equilibrium Analysis" for more
information on the various algorithms and their characteristics.
Cantera uses a damped Newton method to solve these equations, and does a few
other things to generate a good starting guess and to produce a reasonably
robust algorithm. If you want to know more about the details, look at the on-
line documented source code of Cantera C++ class 'ChemEquil.h'.

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.. py:currentmodule:: cantera
.. _sec-cython-zerodim:
Zero-Dimensional Reactor Networks
=================================
@ -56,27 +54,14 @@ FlowReactor
^^^^^^^^^^^
.. autoclass:: FlowReactor(contents=None, *, name=None, energy='on')
Walls
-----
Flow Controllers
----------------
Wall
^^^^
.. autoclass:: Wall(left, right, *, name=None, A=None, K=None, U=None, Q=None, velocity=None, kinetics=(None,None))
WallSurface
^^^^^^^^^^^
.. autoclass:: WallSurface(wall, side)
Surfaces
--------
ReactorSurface
^^^^^^^^^^^^^^
.. autoclass:: ReactorSurface(kin=None, r=None, *, A=None)
Flow Controllers
----------------
MassFlowController
^^^^^^^^^^^^^^^^^^
.. autoclass:: MassFlowController(upstream, downstream, *, name=None, mdot=None)

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**************************
Frequently Asked Questions
**************************
Installation & Compilation
--------------------------
**How do I install Cantera on Windows?**
Download the MSI installer for Cantera and the corresponding Python module
from `SourceForge <https://sourceforge.net/projects/cantera/files/cantera/>`_.
Choose between x86 and x64 based on the versions of Python and/or Matlab
you want to work with. See :ref:`Windows Installation <sec-install-win>`
for details.
**How do I install Cantera on Linux?**
For Ubuntu, packages for the current stable version of Cantera are available
in a PPA. See :ref:`Ubuntu Installation <sec-install-ubuntu>` for details.
For other Linux distributions, download the source code (e.g.
``cantera-2.1.1.tar.gz``) from `SourceForge
<https://sourceforge.net/projects/cantera/files/cantera/>`_ and follow the
instructions in the :ref:`sec-compiling`.
**How do I install Cantera on Mac OS X?**
Cantera can be installed using Homebrew. See :ref:`Mac OS X Installation
<sec-install-osx>` for details.
**What do I do if compiling Cantera fails?**
- Examine the output of the ``scons build`` command, especially anything
identified as a ``WARNING`` or ``ERROR``. Check for discrepancies
with your expected configuration (e.g. not finding SUNDIALS even though
you have it installed).
- Check the contents of ``cantera.conf`` to make sure they are correct.
- If any of the configuration tests (``Checking for...``) fail unexpectedly,
look at the contents of ``config.log`` to determine the reason.
- If none of these help identify the cause of the failure, consider asking
for help on the Cantera Users' Group. If you decide to make a post, please
include the following information:
* The contents of ``cantera.conf`` and ``config.log``
* The output of the ``scons build`` and ``scons build dump`` commands
(you can direct this output to a file by running ``scons build >buildlog.txt 2>&1``)
* The exact version of Cantera you are trying to compile, and how it was
obtained (i.e. downloaded source tarball or the specific Git commit)
* Your operating system, compiler versions, and the versions of any other
relevant software.
**How do I debug issues with the SCons build system?**
Sometimes, it is helpful to see all of the internal variables defined by
SCons, either automatically or by the Cantera build scripts. To do this, add
``dump`` to your SCons command line. For example::
$ scons build dump
will show the variables that would be set during the ``build`` step. Note
that in this case, the ``build`` step will not be executed.
Alternatively, it is also possible to run SCons through the Python debugger, and set a breakpoint in the ``SConstruct`` file. For example::
$ scons --debug=pdb build
(Pdb) b /full/path/to/SConstruct:33
(Pdb) cont
General
-------
**Which Cantera interface should I use?**
If you're new to Cantera, the best interface to get started with is
probably the "new" Python interface. It offers most of the features of the
C++ core in a much more flexible environment. Since all of the
calculations are still done in C++, there is very little performance
penalty to using the high-level language interfaces.
**Where can I find examples of how to use Cantera?**
Cantera is distributed with many examples for the Python and Matlab
interfaces, and a smaller number of examples for the C++ and Fortran
interfaces. The Matlab, C++, and legacy Python examples should be
installed in the ``samples`` subdirectory of the Cantera installation
directory, or they can be found in the ``samples`` subdirectory of the
Cantera source directory.
Examples for the new Python interface can be found in the ``examples``
subdirectory of the Cantera Python module installation directory, or in
the ``interfaces/cython/cantera/examples`` subdirectory of the Cantera
source directory.
**How should I cite Cantera?**
The recommended citation for Cantera is as follows:
David G. Goodwin, Harry K. Moffat, and Raymond L. Speth. *Cantera: An object-
oriented software toolkit for chemical kinetics, thermodynamics, and
transport processes*. http://www.cantera.org, 2014. Version 2.2.0.
The following BibTeX entry may also be used::
@Misc{Cantera,
author = "David G. Goodwin and Harry K. Moffat and Raymond L. Speth",
title = "Cantera: An Object-oriented Software Toolkit for Chemical
Kinetics, Thermodynamics, and Transport Processes",
year = 2014,
note = "Version 2.2.0",
howpublished = "\url{http://www.cantera.org}"
}
If you are using a different version of Cantera, update the ``version`` and
``year`` fields accordingly.
Support and Bug Reporting
-------------------------
**What should I do if I think I've found a bug in Cantera?**
- Check to see if you're using the most recent version of Cantera, and
upgrade if not.
- Check the `Issue Tracker
<https://github.com/Cantera/cantera/issues>`_ to see if the issue
has already been reported.
- Try to generate a complete, minimal example that demonstrates the
observed bug.
- Create a new issue on the tracker. Include as much information as
possible about your system configuration (operating system, compiler
versions, Python versions, installation method, etc.)
**What information should I include in my bug report?**
- The version of Cantera are you using, and how you installed it
- The operating system you are using
- If you compiled Cantera, what compiler you used, and what compilation
options you specified
- The version of Python or Matlab are you using, if applicable
- The necessary *input* to generate the reported behavior
- The full text of any error message you receive
**What should I do if I need help using Cantera?**
You can join the `Cantera Users' Group
<https://groups.google.com/forum/#!forum /cantera-users>`_ on Google
Groups and ask a question there. Please use the search feature before
posting to see if your question has been answered before. This group is
moderated, so it may take some time for your posts to appear if you are a
new member.

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********
Glossary
********
The following abbreviations are used in Cantera, both in documentation and in
the names of variables and classes:
* **CK**: Chemkin
* **CT**: Cantera
* **CTI**: Cantera input
* **CTML**: Cantera markup language
* **HKFT**: Helgeson-Kirkham-Flowers-Tanger
* **HMW**: Harvie, Møller, and Weare
* **IAPWS**: International Association for the Properties of Water and Steam
* **MFTP**: Mixture fugacity ThermoPhase
* **PDSS**: Pressure-dependent standard state
* **RT**: Product of the gas constant (R) and the temperature
* **SHE**: Single half-electrode
* **SP**: "Surface Problem"
* **SS**: Standard state
* **SSTP**: SingleSpeciesTP (ThermoPhase)
* **STIT**: SpeciesThermoInterpType
* **VCS**: Villars Cruise Smith
* **VPSS**: Variable pressure standard state
* **VPSSTP**: variable pressure standard state ThermoPhase
* **wrt**: with respect to

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.. Cantera documentation master file, created by
sphinx-quickstart on Mon Mar 12 11:43:09 2012.
*******
Welcome
*******
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
Cantera provides types (or classes) of objects representing phases of
matter, interfaces between these phases, reaction managers, time-dependent
reactor networks, and steady one-dimensional reacting flows. Cantera is
currently used for applications including combustion, detonations,
electrochemical energy conversion and storage, fuel cells, batteries, aqueous
electrolyte solutions, plasmas, and thin film deposition.
Cantera can be used from Python and Matlab, or in applications written
in C++ and Fortran 90.
Documentation
=============
These are the detailed API documentation pages for the Python and Matlab
interfaces for Cantera. There is also documentation of the CTI input file
format.
.. toctree::
:maxdepth: 2
yaml/index
cti/classes
faq
Installation Instructions <install>
Compiliation Instructions <compiling>
language-interfaces
cti/index
reactors
cython/index
matlab/index
cxx-guide/index
glossary
Cantera Development Homepage <https://github.com/Cantera/cantera>
* **C++ Documentation**
* `Module Organization <../../doxygen/html/modules.html>`_
* `Index of Classes <../../doxygen/html/classes.html>`_
* `Deprecation List <../../doxygen/html/deprecated.html>`_
Indexes
=======
* :ref:`genindex`
* :ref:`search`

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.. _sec-install:
******************
Installing Cantera
******************
.. contents::
:local:
:depth: 2
.. _sec-install-win:
Windows
=======
Windows installers are provided for stable versions of Cantera. These
installation instructions are for Cantera 2.1.1.
1. **Choose your Python version and architecture**
- On Windows, Cantera supports Python 2.7 and Python 3.3. Python 3.3 is
recommended unless you need to use legacy code that does not work with
Python 3. You can install both Cantera Python modules simultaneously.
- Cantera supports both 32- and 64- bit Python installations.
- You need choose the matching Cantera installer for your Python version and
machine architecture.
- The rest of these instructions will refer to your chosen version of Python
as *X.Y*.
- If you are using Matlab, you must use the same architecture for Cantera and
Matlab. Matlab defaults to 64-bit if you are running a 64-bit operating
system.
2. **Install Python**
- Go to `python.org <https://www.python.org/>`_.
- *64-bit*: Download the most recent "Windows X86-64 MSI Installer" for
Python *X.Y* (i.e. prefer 3.3.5 to 3.3.4, but not 3.4.1).
- *32-bit*: Download the most recent "Windows x86 MSI Installer" for
Python *X.Y*.
- Run the installer. The default installation options should be fine.
- Python is required in order to work with `.cti` input files even if you are
not using the Python interface to Cantera.
- Cantera can also be used with alternative Python distributions such as
`Anaconda <https://store.continuum.io/cshop/anaconda/>`_ or the Enthought
`Canopy <https://www.enthought.com/products/canopy/>`_ distribution. These
distributions will generally be based on the 64-bit version of Python 2.7,
and will include Numpy as well as many other packages useful for scientific
users.
3. **Install pip**
- Go to the `pip installation instructions
<https://pip.pypa.io/en/latest/installing.html#install-pip>`_ and download
`get-pip.py` (You may need to right click the link and select *Save target
as...*).
- From a administrative command prompt, run `get-pip.py` with the copy of
Python you plan on use with Cantera, e.g.::
c:\python33\python.exe "%USERPROFILE%\Downloads\get-pip.py"
4. **Install Numpy**
- Go to the `Unofficial Windows Binaries for Python Extension Packages page
<http://www.lfd.uci.edu/~gohlke/pythonlibs/#numpy>`_.
- Download the most recent release (distributed as a "wheel" archive) of the
1.x series for Python *X.Y* that matches your Python architecture. The
binaries for Cantera 2.1.1 require Numpy 1.8.0 or newer, e.g. In the
filename, the digits after "cp" indicate the Python version, e.g.
``numpy‑1.8.2+mkl‑cp33‑none‑win_amd64.whl`` is the installer for 64-bit
Python 3.3.
- From an administrative command prompt, install the downloaded wheel using
pip, e.g.::
c:\python33\scripts\pip.exe install "%USERPROFILE%\Downloads\numpy‑1.8.2+mkl‑cp33‑none‑win_amd64.whl"
5. **Remove old versions of Cantera**
- Use The Windows "Add/Remove Programs" interface
- Remove both the main Cantera package and the Python module.
- The Python module will be listed as "Python *X.Y* Cantera ..."
6. **Install Cantera**
- Go to the `Cantera Downloads
<https://sourceforge.net/projects/cantera/files/cantera/2.1.1/>`_ page.
- *64-bit*: Download **Cantera-2.1.1-x64.msi** and
**Cantera-Python-2.1.1-x64-pyX.Y.msi**.
- *32-bit*: Download **Cantera-2.1.1-x86.msi** and
**Cantera-Python-2.1.1-x86-pyX.Y.msi**.
- If you are only using the Python module, you do not need to download and
install the base package.
- Run the installer(s).
7. **Configure Matlab** (optional)
- Set the environment variable ``PYTHON_CMD``
- From the *Start* menu (Windows 7) or the *Start* screen (Windows 8) type
"edit environment" and select "Edit environment variables for your
account".
- Add a *New* variable with ``PYTHON_CMD`` as the *name* and the full path
to the Python executable (e.g. ``C:\python27\python.exe``) as the
*value*.
- Setting ``PYTHON_CMD`` is not necessary if the path to ``python.exe`` is
in your ``PATH`` (which can be set from the same configuration dialog).
- Launch Matlab
- Go to *File->Set Path...*
- Select *Add with Subfolders*
- Browse to the folder ``C:\Program Files\Cantera\matlab\toolbox``
- Select *Save*, then *Close*.
8. **Test the installation**
- Python::
import cantera
gas = cantera.Solution('gri30.cti')
h2o = cantera.PureFluid('liquidvapor.cti', 'water')
- Matlab::
gas = IdealGasMix('gri30.cti')
h2o = importPhase('liquidvapor.cti','water')
.. _sec-install-osx:
Mac OS X
========
Cantera can be installed on OS X using either Homebrew or MacPorts. With
Homebrew, the current stable, maintenance, or development versions of Cantera
can be installed, and both the Python 2.7 and Python 3.x modules are available,
as well as the Matlab toolbox. The MacPorts portfile supports the current stable
version of Cantera and builds the Python 2.7 module.
Homebrew
---------
These instructions have been tested on Mac OS X 10.9 (Mavericks) with Xcode 5.1
and Mac OS X 10.10 (Yosemite) with Xcode 6.1. If you've used Homebrew before,
you can skip any steps which have already been completed.
1. **Install Xcode and Homebrew**
- Install Xcode from the App Store
- From a Terminal, run::
sudo xcode-select --install
sudo xcodebuild -license
and agree to the Xcode license agreement.
- Install `Homebrew <http://brew.sh/>`_ by running the following command in a
Terminal::
ruby -e "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"
2. **Set up the compilation environment**
- Run the following commands::
brew tap homebrew/science
brew update
brew install python scons sundials
- Verify that your path is set up to use Homebrew's version of Python by
running::
which python
If this command does not print ``/usr/local/bin/python``, add the following
to ``~/.bash_profile`` (creating this file if it doesn't already exist; you
can use the command line editor ``nano`` to edit this file)::
export PATH=/usr/local/bin:$PATH
and then run::
source ~/.bash_profile
- Install Python packages required to compile Cantera by running::
pip install cython numpy
Note that these packages are required even if you do not plan on using the
Cantera Python 2 module.
- If you want to build the Cantera Python 3 module, run::
brew install python3
pip3 install numpy cython
3. **Compile and install Cantera**
* To compile and install Cantera using the default configuration, run::
brew install cantera
* The following options are supported:
``--devel``
Installs Cantera with additional patches that will be included in the
next maintenance release.
``--HEAD``
Installs the current development version of Cantera.
``--with-matlab=/Applications/MATLAB_R2014a.app/``
Installs the Matlab toolbox (with the path modified to match your
installed Matlab version)
* These options are specified as additional arguments to the ``brew install``
command, e.g.::
brew install cantera --devel --with-matlab=/Applications/MATLAB_R2014a.app/
* If something goes wrong with the Homebrew install, re-run the command with
the ``-v`` flag to get more verbose output that may help identify the
source of the problem::
brew install -v cantera
4. **Test Cantera Installation (Python)**
* The Python examples will be installed in::
/usr/local/lib/pythonX.Y/site-packages/cantera/examples/
where ``X.Y`` is your Python version, e.g. ``2.7``.
* You may find it convenient to copy the examples to your Desktop::
cp -r /usr/local/lib/python2.7/site-packages/cantera/examples ~/Desktop/cantera_examples
* To run an example::
cd cantera_examples/reactors
python reactor1.py
5. **Test Cantera Installation (Matlab)**
* The Matlab toolbox, if enabled, will be installed in::
/usr/local/lib/cantera/matlab
* To use the Cantera Matlab toolbox, run the following commands in Matlab
(each time you start Matlab), or add them to a ``startup.m`` file located
in ``/Users/$USER/Documents/MATLAB``, where ``$USER`` is your username::
addpath(genpath('/usr/local/lib/cantera/matlab'))
setenv('PYTHON_CMD', '/usr/local/bin/python')
* The Matlab examples will be installed in::
/usr/local/share/cantera/samples/matlab
* You may find it convenient to copy the examples to your user directory::
cp -r /usr/local/share/cantera/samples/matlab ~/Documents/MATLAB/cantera_examples
MacPorts
--------
If you have MacPorts installed (see https://www.macports.org/install.php), you
can install Cantera by executing::
sudo port install cantera
from the command line. All dependencies will be installed automatically.
MacPorts installs its own Python interpreter. Be sure to be actually using it by
checking::
sudo port select python python27
.. _sec-install-ubuntu:
Ubuntu
======
Ubuntu packages are provided for recent versions of Ubuntu using a Personal
Package Archive (PPA). As of Cantera 2.1.2, packages are available for Ubuntu
12.04 LTS (Precise Pangolin), Ubuntu 14.04 LTS (Trusty Tahr), and Ubuntu 14.10
(Utopic Unicorn). To see which Ubuntu releases and Cantera versions are
currently available, visit https://launchpad.net/~speth/+archive/ubuntu/cantera
The available packages are:
- ``cantera-python`` - The Cantera Python module for Python 2. For Ubuntu 12.04,
this is the "legacy" Python module. For Ubuntu 14.04 and newer, this is the
"new" Python module.
- ``cantera-python3`` - The Cantera Python module for Python 3. Only available
for Ubuntu 14.04 and newer.
- ``cantera-dev`` - Libraries and header files for compiling your own C++ and
Fortran 90 programs that use Cantera.
To add the Cantera PPA::
sudo aptitude install python-software-properties
sudo apt-add-repository ppa:speth/cantera
sudo aptitude update
To install all of the Cantera packages::
sudo aptitude install cantera-python cantera-python3 cantera-dev
or install whichever subset you need by adjusting the above command.

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*******************
Language Interfaces
*******************
Although most of Cantera is written in C++, interfaces are provided to
allow users to work with Cantera from several different languages or
environments, including Fortran 90/95, Python, and MATLAB. Which
language should you choose? The basic rule of thumb is this: use
Python or MATLAB if possible; use C++ or Fortran if necessary.
Python
======
Python is a free scripting language that is designed to be easy to use. If you
are familiar with any other programming language, you can probably learn Python
in a couple of hours. It is also an elegant language, and provides a
user-friendly introduction to the concepts of object-oriented programming.
Python is great for solving problems quickly, and Cantera provides example
Python scripts to do calculations ranging from simple evaluation of
thermodynamic or transport properties, on up to chemical equilibrium in
multiphase mixtures, 1D laminar flames, reactor networks, and more. If your
problem can be solved by using Cantera from Python, you'll almost certainly
solve it faster with Python than by writing programs in Fortran or C++.
See http://www.python.org
Matlab
======
The comments above for Python apply to MATLAB too, except hat Python is free and
MATLAB isn't. If you have MATLAB already and are familiar with it, this is a
good choice for an environment from which to run Cantera. It is probably the
most popular Cantera application environment. http://www.mathworks.com.
C++
===
If you find that you need full access to the internals of Cantera, or want to
extend and customize Cantera, then C++ is the language for you. Most of Cantera
is itself written in C++, and so C++ application programs have more direct
access to Cantera's core functionality than do programs written in other
languages, which access Cantera through a library of C-like functions. From C++,
you can implement new equations of state, new models for transport properties,
and many other things that simply can't be done through the other language
interfaces. If you are doing substantial code development with Cantera, rather
than simply using it to solve a few problems, then you will probably want to use
it from C++.
Fortran
=======
Cantera provides an interface to Fortran 90/95, and can even be used from
Fortran 77 programs. Use this if you have existing Fortran code you want to port
to Cantera.

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# -*- coding: utf-8 -*-
"""
sphinx.ext.mathjax
~~~~~~~~~~~~~~~~~~
Allow `MathJax <http://mathjax.org/>`_ to be used to display math
in Sphinx's HTML writer - requires the MathJax JavaScript library
on your webserver/computer.
Kevin Dunn, kgdunn@gmail.com, 3-clause BSD license.
For background, installation details and support:
https://bitbucket.org/kevindunn/sphinx-extension-mathjax
"""
from docutils import nodes
from sphinx.application import ExtensionError
from sphinx.ext.mathbase import setup_math as mathbase_setup
def html_visit_math(self, node):
self.body.append(self.starttag(node, 'span', '', CLASS='math'))
self.body.append(self.builder.config.mathjax_inline[0] + \
self.encode(node['latex']) +\
self.builder.config.mathjax_inline[1] + '</span>')
raise nodes.SkipNode
def html_visit_displaymath(self, node):
self.body.append(self.starttag(node, 'div', CLASS='math'))
if node['nowrap']:
self.body.append(self.builder.config.mathjax_display[0] + \
node['latex'] +\
self.builder.config.mathjax_display[1])
self.body.append('</div>')
raise nodes.SkipNode
parts = [prt for prt in node['latex'].split('\n\n') if prt.strip() != '']
for i, part in enumerate(parts):
part = self.encode(part)
if i == 0:
# necessary to e.g. set the id property correctly
if node['number']:
self.body.append('<span class="eqno">(%s)</span>' %
node['number'])
if '&' in part or '\\\\' in part:
self.body.append(self.builder.config.mathjax_display[0] + \
'\\begin{split}' + part + '\\end{split}' + \
self.builder.config.mathjax_display[1])
else:
self.body.append(self.builder.config.mathjax_display[0] + part + \
self.builder.config.mathjax_display[1])
self.body.append('</div>\n')
raise nodes.SkipNode
def builder_inited(app):
if not app.config.mathjax_path:
raise ExtensionError('mathjax_path config value must be set for the '
'mathjax extension to work')
app.add_javascript(app.config.mathjax_path)
def setup(app):
mathbase_setup(app, (html_visit_math, None), (html_visit_displaymath, None))
app.add_config_value('mathjax_path', '', False)
app.add_config_value('mathjax_inline', [r'\(', r'\)'], 'html')
app.add_config_value('mathjax_display', [r'\[', r'\]'], 'html')
app.connect('builder-inited', builder_inited)

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.. _matlab-example-@script_name@:
@script_name@
=======================================================================
.. literalinclude:: @script_path@
:language: matlab

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.. _sec-matlab-examples:
Index of Examples
=================
This is an index of the examples included with the Cantera Matlab Toolbox.
Tutorials
---------
.. toctree::
:glob:
tutorials/*
Examples
--------
.. toctree::
:glob:
examples/*

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