research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Compare commits

base: research:master
Branches Tags
research:master
research:const_transport
research:v2.4.0
research:v2.3.0
research:v2.3.0b1
research:v2.2.1
research:v2.2.0
research:v2.2.0b1
research:v2.1.2
research:v2.1.1
research:v2.1.0
research:v2.0.2
research:v2.0.1
research:v2.0.0
research:v1.7.0
research:v1.6.0
research:v1.5.5r3
research:v1.5.5
..
compare: research:v2.1.0
Branches Tags
research:const_transport
research:master
research:v2.4.0
research:v2.3.0
research:v2.3.0b1
research:v2.2.1
research:v2.2.0
research:v2.2.0b1
research:v2.1.2
research:v2.1.1
research:v2.1.0
research:v2.0.2
research:v2.0.1
research:v2.0.0
research:v1.7.0
research:v1.6.0
research:v1.5.5r3
research:v1.5.5

No commits in common. "master" and "v2.1.0" have entirely different histories.
master ... v2.1.0

2431 changed files with 392234 additions and 105127 deletions
Show stats Expand all files Collapse all files

9
.codecov.yml
View file

@ -1,9 +0,0 @@
coverage:
range: "20...100"
ignore:
- ext/.*
comment:
behavior: once
require_changes: yes

2
.github/FUNDING.yml vendored
View file

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

42
.github/ISSUE_TEMPLATE/bug_report.md vendored
View file

@ -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.

25
.github/ISSUE_TEMPLATE/feature_request.md vendored
View file

@ -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
View file

@ -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
View file

@ -1,38 +0,0 @@
# 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.

18
.gitignore vendored
View file

@ -1,6 +1,4 @@
doc/ctdeploy_key
*~
*#
*.o
*.so
*.os
@ -9,13 +7,8 @@ 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/
.sconsign.dblite
.sconf_temp
@ -39,14 +32,7 @@ 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/*.rst
doc/sphinx/matlab/examples/*.rst

15
.gitmodules vendored
View file

@ -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
View file

@ -1,90 +0,0 @@
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: "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"
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

49
AUTHORS
View file

@ -1,45 +1,6 @@
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:
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
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
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
Dave Goodwin
Nicholas Malaya
Harry Moffat
Raymond Speth

74
CODE_OF_CONDUCT.md
View file

@ -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
View file

@ -1,93 +0,0 @@
# 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

1
ChangeLog Normal file
View file

@ -0,0 +1 @@
6/14/12 Merging PECOS autotools branch with scons cantera 2.0

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.

11
License.txt
View file

@ -2,11 +2,9 @@
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
retains certain rights in this software.
Copyright (c) 2011-2018, Cantera Developers.
Copyright (c) 2009, 2011, Sandia Corporation. Under the terms of
Contract AC04-94AL85000 with Sandia Corporation, the U.S. Government
retains certain rights to certain parts of this software.
All rights reserved.
Redistribution and use in source and binary forms, with or without
@ -21,7 +19,7 @@ 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 +34,4 @@ 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.

16
Makefile.am Normal file
View file

@ -0,0 +1,16 @@
include $(top_srcdir)/doc/doxygen/aminclude.am
# Build in these directories:
SUBDIRS = ext src test_problems
SUBDIRS += doc
# Distribute these directories:
DISTDIRS = ext src test_problems doc include
# generated documentation will be included in distributed archive
EXTRA_DIST = bootstrap $(DX_CONFIG)
EXTRA_DIST += AUTHORS README
# Support for pkgconfig
pkgconfigdir = $(libdir)/pkgconfig
pkgconfig_DATA = cantera.pc

2
NEWS Normal file
View file

@ -0,0 +1,2 @@
7/18/12 pecos development branch merged into 2.0 trunk
11/10/11 cantera 2.0.0 development begins on autotools chain

40
README Normal file
View file

@ -0,0 +1,40 @@
*******
CANTERA
*******
Version 2.1.0 (stable)
License Information
===================
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.
Web Resources
=============
1. The Cantera Google Code site:
http://cantera.googlecode.com/
This site contains the Cantera source code, downloads of binary releases,
and the issue tracker for bugs and enhancement requests.
2. Cantera Documentation:
http://cantera.github.com/docs/sphinx/html/index.html
This site contains documentation for the current development version of
Cantera.
3. The Cantera User's Group:
http://groups.google.com/group/cantera-users
This site has a message board for discussions amongst Cantera users.
4. The Cantera Developers Group:
http://groups.google.com/group/cantera-dev
Limited access site where developers can discuss development ideas.
5. Old Cantera source code site.
http://sourceforge.net/projects/cantera
Distribution of the Cantera source code previously done using SourceForge.
It still contains the project CVS history.

174
README.rst
View file

@ -1,174 +0,0 @@
.. Cantera
|cantera|
|doi| |codecov| |travisci| |appveyor| |release|
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
===================
.. image:: https://badges.gitter.im/org.png
:target: https://gitter.im/Cantera/Lobby
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.
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.
Summary:
“How do I perform this Cantera function call?” --> User's Group
"What do I do with the variables that a Cantera function call returns?” -->
Chat
Continuous Integration Status
=============================
============== ============ ===================
Platform Site Status
============== ============ ===================
Linux & OS X Travis CI |travisci|
Windows x64 Appveyor |appveyor|
============== ============ ===================
NumFOCUS
========
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.
.. 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
.. |cantera| image:: https://cantera.org/assets/img/cantera-logo.png
:target: https://cantera.org
:alt: cantera logo
:width: 675px
:align: middle
.. |travisci| image:: https://travis-ci.org/Cantera/cantera.svg?branch=master
:target: https://travis-ci.org/Cantera/cantera
.. |appveyor| image:: https://ci.appveyor.com/api/projects/status/auhd35qn9cdmkpoj?svg=true
:target: https://ci.appveyor.com/project/Cantera/cantera
.. |doi| image:: https://zenodo.org/badge/DOI/10.5281/zenodo.170284.svg
:target: https://doi.org/10.5281/zenodo.1174508
.. |codecov| image:: https://img.shields.io/codecov/c/github/Cantera/cantera/master.svg
:target: https://codecov.io/gh/Cantera/cantera?branch=master
.. |release| image:: https://img.shields.io/github/release/cantera/cantera.svg
:target: https://github.com/Cantera/cantera/releases
:alt: GitHub release

1920
SConstruct
View file

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

9
bin/make_doxygen Normal file
View file

@ -0,0 +1,9 @@
#!/bin/sh
#
#
CUR=`pwd`
CANTERA_SRC_ROOT=${CANTERA_SRC_ROOT:="$CUR"}
cd $CANTERA_SRC_ROOT
# doxygen doc/doxygen/Doxyfile
doxygen doc/doxygen/Doxyfile.tested

43
bin/view_doxygen Executable file
View file

@ -0,0 +1,43 @@
#!/bin/sh
#
#
location='build'
CUR=`pwd`
# echo $CUR
CANTERA_SRC_ROOT=${CANTERA_SRC_ROOT:="$CUR"}
echo hhh = $CANTERA_SRC_ROOT
CANTERA_INSTALL_DIR=${CANTERA_INSTALL_ROOT:="$CUR"}
if test $# -gt 0
then
locat=$1
echo locat = $locat
if [ $locat == 'install' ]
then
location='install'
fi
if [ $locat == 'build' ]
then
location='build'
fi
fi
startpg=$CANTERA_SRC_ROOT/build/docs/doxygen/html/index.html
if [ $location == 'build' ]
then
startpg=$CANTERA_SRC_ROOT/build/docs/doxygen/html/index.html
elif [ $location == 'install' ]
then
startpg=$CANTERA_INSTALL_DIR/share/cantera/doc/doxygen/html/index.html
fi
#
#
firefox $startpg &
exit 0;

53
bootstrap Executable file
View file

@ -0,0 +1,53 @@
#! /bin/sh
#
# bootstrap: Utility to easy autoconf/automake toolchain setup on
# checkout from revision control.
#
# Copyright (c) 2002 Daniel Elstner <daniel.elstner@gmx.net>
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License VERSION 2 as
# published by the Free Software Foundation. You are not allowed to
# use any other version of the license; unless you got the explicit
# permission from the author to do so.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
dir=`echo "$0" | sed 's,[^/]*$,,'`
test "x${dir}" = "x" && dir='.'
if test "x`cd "${dir}" 2>/dev/null && pwd`" != "x`pwd`"
then
echo "This script must be executed directly from the source directory."
exit 1
fi
rm -f config.cache acconfig.h
echo "- aclocal. (local)" && \
aclocal -I m4 -I m4/common && \
echo "- autoheader." && \
autoheader && \
if type glibtoolize >/dev/null 2>&1; then
echo "- glibtool."
glibtoolize --automake --copy --force
else
echo "- libtool."
libtoolize --automake --copy --force
fi
echo "- automake." && \
automake --add-missing --copy && \
echo "- autoconf." && \
autoconf && \
exit 0
exit 1

24
cantera.pc.in Normal file
View file

@ -0,0 +1,24 @@
# cantera installation details
prefix=/h2/topalian/workspace/cantera/install
exec_prefix=${prefix}
libdir=${exec_prefix}/lib
includedir=${prefix}/include
# Fortran compilation and linking information
# Retrieve these using `pkg-config --variable=name cantera`
#fflags=-I${exec_prefix}/lib
#flibs=-L${exec_prefix}/lib -lfcantera -lcantera
Name: cantera
Description: An object-oriented software toolkit for chemical kinetics, thermodynamics, and transport processes.
URL: http://code.google.com/p/cantera/
Requires:
Version: 2.0.1
LINK = -lctcxx -luser -loneD -lzeroD -lequil -lkinetics -ltransport -lthermo -lctnumerics -lctmath -ltpx -lctspectra -lctbase -lcvode -lctlapack -lctblas -lctf2c -lm -lstdc++
#Libs: -L${libdir} ${LINK}
#Cflags: -I${includedir}
fflags=-I${exec_prefix}/lib -I${includedir}
#fflags=-I${exec_prefix}/lib
flibs=-L${exec_prefix}/lib ${LINK}

173
configure.ac Normal file
View file

@ -0,0 +1,173 @@
-*- Autoconf -*-
# Process this file with autoconf to produce a configure script.
AC_PREREQ(2.61)
AC_INIT([cantera], [2.1.0], [nick@ices.utexas.edu])
AC_CONFIG_HEADER(config.h)
AC_CONFIG_AUX_DIR([build-aux])
#AX_ENABLE_BUILDDIR
AM_INIT_AUTOMAKE(-Wall -Werror -Wshadow)
# snarf and provide versioning numbers
AX_SPLIT_VERSION
GENERIC_MAJOR_VERSION=$AX_MAJOR_VERSION
GENERIC_MINOR_VERSION=$AX_MINOR_VERSION
GENERIC_MICRO_VERSION=$AX_POINT_VERSION
GENERIC_VERSION=$GENERIC_MAJOR_VERSION.$GENERIC_MINOR_VERSION.$GENERIC_MICRO_VERSION
GENERIC_RELEASE=$GENERIC_MAJOR_VERSION.$GENERIC_MINOR_VERSION
AC_SUBST(GENERIC_VERSION)
AC_SUBST(GENERIC_MAJOR_VERSION)
AC_SUBST(GENERIC_MINOR_VERSION)
AC_SUBST(GENERIC_MICRO_VERSION)
AC_SUBST(GENERIC_RELEASE)
PACKAGE_DESCRIPTION="An object-oriented software toolkit for chemical kinetics, thermodynamics, and transport processes."
AC_SUBST([PACKAGE_DESCRIPTION])
PACKAGE_URL="http://code.google.com/p/cantera/"
AC_SUBST([PACKAGE_URL])
# add various Defines
AC_DEFINE([LAPACK_FTN_TRAILING_UNDERSCORE],1,[Define to add underscore after fortran functions])
LAPACK_FTN_TRAILING_UNDERSCORE=1
AC_DEFINE([FTN_TRAILING_UNDERSCORE],1,[Define to add underscore after fortran functions])
FTN_TRAILING_UNDERSCORE=1
AC_DEFINE([LAPACK_NAMES_LOWERCASE],1,[Define to make lapack functions lowercase])
LAPACK_NAMES_LOWERCASE=1
AC_DEFINE([LAPACK_FTN_STRING_LEN_AT_END],1,[Define to add string to end of lapack functions])
LAPACK_FTN_STRING_LEN_AT_END=1
AC_DEFINE([INCL_PURE_FLUIDS],1,[Define to include pure fluids])
INCL_PURE_FLUIDS=1
AC_DEFINE([WITH_PURE_FLUIDS],1,[Define to include pure fluids])
WITH_PURE_FLUIDS=1
AC_DEFINE([WITH_LATTICE_SOLID],1,[Define to include Lattice Solids])
WITH_LATTICE_SOLID=1
AC_DEFINE([WITH_METAL],1,[Define to include metals])
WITH_METAL=1
AC_DEFINE([WITH_STOICH_SUBSTANCE],1,[Define to include stoichiometric substances])
WITH_STOICH_SUBSTANCE=1
AC_DEFINE([WITH_IDEAL_SOLUTIONS],1,[Define to include ideal solutions])
WITH_IDEAL_SOLUTIONS=1
AC_DEFINE_UNQUOTED([CANTERA_DATA], ["$prefix/data"],
[Default data directory])
AC_CHECK_TYPES([uint8_t, uint16_t, uint32_t, int32_t, uint64_t, int64_t])
AH_BOTTOM([
typedef double doublereal; // Fortran double precision
typedef int integer; // Fortran integer
typedef int ftnlen; // Fortran hidden string length type
#define STRING_LEN_AT_END
#define STORE_MOLE_FRACTIONS
#ifdef DEBUG_MODE
#define DEBUG_MODE_ENABLED 1
#else
#define DEBUG_MODE_ENABLED 0
#endif
])
# ------------------------------
# Checks for required programs
# ------------------------------
AC_PROG_CC
AC_PROG_CXX
AC_PROG_FC
AC_PROG_F77
AC_PROG_LIBTOOL
AM_SANITY_CHECK
# ----------------
# Doxygen support
# ----------------
DX_HTML_FEATURE(ON)
DX_CHM_FEATURE(OFF)
DX_CHI_FEATURE(OFF)
DX_MAN_FEATURE(OFF)
DX_RTF_FEATURE(OFF)
DX_XML_FEATURE(OFF)
DX_PDF_FEATURE(ON)
DX_PS_FEATURE(OFF)
DX_INIT_DOXYGEN(cantera, doc/doxygen/cantera.dox, docs)
# Generate Output Files
AC_OUTPUT(Makefile \
ext/Makefile \
ext/libexecstream/Makefile \
ext/f2c_math/Makefile \
ext/f2c_libs/Makefile \
ext/f2c_libs/arithchk/Makefile \
ext/f2c_blas/Makefile \
ext/f2c_lapack/Makefile \
ext/cvode/Makefile \
ext/cvode/source/Makefile \
test_problems/Makefile \
test_problems/mixGasTransport/Makefile \
test_problems/ChemEquil_gri_matrix/Makefile \
test_problems/ChemEquil_gri_pairs/Makefile \
test_problems/ChemEquil_ionizedGas/Makefile \
test_problems/ChemEquil_red1/Makefile \
test_problems/CpJump/Makefile \
test_problems/cxx_ex/Makefile \
test_problems/diamondSurf/Makefile \
test_problems/diamondSurf_dupl/Makefile \
test_problems/fracCoeff/Makefile \
test_problems/multiGasTransport/Makefile \
test_problems/negATest/Makefile \
test_problems/NASA9poly_test/Makefile \
test_problems/printUtilUnitTest/Makefile \
test_problems/pureFluidTest/Makefile \
test_problems/silane_equil/Makefile \
test_problems/spectroscopy/Makefile \
test_problems/surfkin/Makefile \
test_problems/surfSolverTest/Makefile \
test_problems/VPsilane_test/Makefile \
test_problems/VCSnonideal/Makefile \
test_problems/cathermo/Makefile \
test_problems/cathermo/DH_graph_1/Makefile \
test_problems/cathermo/HMW_dupl_test/Makefile \
test_problems/cathermo/HMW_graph_CpvT/Makefile \
test_problems/cathermo/HMW_graph_HvT/Makefile \
test_problems/cathermo/HMW_graph_GvI/Makefile \
test_problems/cathermo/HMW_graph_GvT/Makefile \
test_problems/cathermo/HMW_graph_VvT/Makefile \
test_problems/cathermo/HMW_test_1/Makefile \
test_problems/cathermo/HMW_test_3/Makefile \
test_problems/cathermo/ims/Makefile \
test_problems/cathermo/issp/Makefile \
test_problems/cathermo/stoichSubSSTP/Makefile \
test_problems/cathermo/testIAPWS/Makefile \
test_problems/cathermo/testIAPWSPres/Makefile \
test_problems/cathermo/testIAPWSTripP/Makefile \
test_problems/cathermo/testWaterPDSS/Makefile \
test_problems/cathermo/testWaterTP/Makefile \
test_problems/cathermo/VPissp/Makefile \
test_problems/cathermo/wtWater/Makefile \
test_problems/PecosTransport/Makefile \
test_problems/statmech/Makefile \
doc/Makefile \
doc/doxygen/Makefile \
src/Makefile \
src/fortran/Makefile \
src/base/Makefile \
src/kinetics/Makefile \
src/numerics/Makefile src/oneD/Makefile \
src/thermo/Makefile \
src/transport/Makefile \
src/spectra/Makefile src/zeroD/Makefile \
src/equil/Makefile \
src/tpx/Makefile \
cantera.pc)
# skipped tests
# test_problems/rankine_democxx/Makefile
# test_problems/VCSnonideal/NaCl_equil/Makefile
# FINAL SUMMARY
AX_SUMMARIZE_CONFIG

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

57
data/inputs/gri30_highT.cti
View file

@ -16,6 +16,7 @@ ideal_gas(name = "gri30",
HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
C3H8 CH2CHO CH3CHO """,
reactions = "all",
# kinetics = "GRI30",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
@ -28,6 +29,7 @@ ideal_gas(name = "gri30_mix",
HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
C3H8 CH2CHO CH3CHO """,
reactions = "all",
# kinetics = "GRI30",
transport = "Mix",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
@ -42,6 +44,7 @@ ideal_gas(name = "gri30_multi",
HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
C3H8 CH2CHO CH3CHO """,
reactions = "all",
# kinetics = "GRI30",
transport = "Multi",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
@ -117,7 +120,7 @@ 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 +156,9 @@ 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 +175,7 @@ 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 +193,7 @@ 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 +211,7 @@ species(name = "C",
),
transport = gas_transport(
geom = "atom",
diam = 3.298,
diam = 3.30,
well_depth = 71.40),
note = "L11/88"
)
@ -293,7 +296,7 @@ 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 +334,7 @@ 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 +426,7 @@ 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 +498,7 @@ 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 +516,7 @@ 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 +534,7 @@ 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 +606,7 @@ species(name = "N",
),
transport = gas_transport(
geom = "atom",
diam = 3.298,
diam = 3.30,
well_depth = 71.40),
note = "L 6/88"
)
@ -676,7 +679,7 @@ 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 +697,7 @@ 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 +734,7 @@ 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 +752,7 @@ 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 +770,7 @@ 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 +842,7 @@ 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 +860,7 @@ 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 +878,7 @@ 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 +896,7 @@ 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 +914,7 @@ 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 +950,7 @@ 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 +968,7 @@ 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 +2017,10 @@ 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
View file

@ -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

446
data/inputs/h2o2.cti
View file

@ -1,4 +1,11 @@
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
#
# Generated from file h2o2.inp
# by ck2cti on Mon Aug 25 09:52:58 2003
#
# Transport data from file ../transport/gri30_tran.dat.
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
ideal_gas(name = "ohmech",
elements = " O H Ar ",
@ -6,7 +13,7 @@ ideal_gas(name = "ohmech",
reactions = "all",
transport = "Mix",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
pressure = OneAtm) )
ideal_gas(name = "ohmech-multi",
elements = " O H Ar ",
@ -14,255 +21,272 @@ ideal_gas(name = "ohmech-multi",
reactions = "all",
transport = "Multi",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
pressure = OneAtm) )
#-------------------------------------------------------------------------------
# Species data
# Species data
#-------------------------------------------------------------------------------
species(name='H2',
atoms='H:2',
thermo=(NASA([200.00, 1000.00],
[ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05,
2.01572094E-08, -7.37611761E-12, -9.17935173E+02,
6.83010238E-01]),
NASA([1000.00, 3500.00],
[ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07,
-1.79566394E-10, 2.00255376E-14, -9.50158922E+02,
-3.20502331E+00])),
transport=gas_transport(geom='linear',
diam=2.92,
well_depth=38.0,
polar=0.79,
rot_relax=280.0),
note='TPIS78')
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 = 0.79,
rot_relax = 280.00),
note = "TPIS78"
)
species(name='H',
atoms='H:1',
thermo=(NASA([200.00, 1000.00],
[ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15,
2.30081632E-18, -9.27732332E-22, 2.54736599E+04,
-4.46682853E-01]),
NASA([1000.00, 3500.00],
[ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14,
-4.73515235E-18, 4.98197357E-22, 2.54736599E+04,
-4.46682914E-01])),
transport=gas_transport(geom='atom',
diam=2.05,
well_depth=145.0),
note='L7/88')
species(name = "H",
atoms = " H:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13,
-1.995919640E-15, 2.300816320E-18, -9.277323320E-22,
2.547365990E+04, -4.466828530E-01] ),
NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11,
1.615619480E-14, -4.735152350E-18, 4.981973570E-22,
2.547365990E+04, -4.466829140E-01] )
),
transport = gas_transport(
geom = "atom",
diam = 2.05,
well_depth = 145.00),
note = "L 7/88"
)
species(name='O',
atoms='O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06,
-6.12806624E-09, 2.11265971E-12, 2.91222592E+04,
2.05193346E+00]),
NASA([1000.00, 3500.00],
[ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08,
-1.00177799E-11, 1.22833691E-15, 2.92175791E+04,
4.78433864E+00])),
transport=gas_transport(geom='atom',
diam=2.75,
well_depth=80.0),
note='L1/90')
species(name = "O",
atoms = " O:1 ",
thermo = (
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,
4.194845890E-08, -1.001777990E-11, 1.228336910E-15,
2.921757910E+04, 4.784338640E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 2.75,
well_depth = 80.00),
note = "L 1/90"
)
species(name='O2',
atoms='O:2',
thermo=(NASA([200.00, 1000.00],
[ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06,
-9.68129509E-09, 3.24372837E-12, -1.06394356E+03,
3.65767573E+00]),
NASA([1000.00, 3500.00],
[ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07,
2.09470555E-10, -2.16717794E-14, -1.08845772E+03,
5.45323129E+00])),
transport=gas_transport(geom='linear',
diam=3.458,
well_depth=107.4,
polar=1.6,
rot_relax=3.8),
note='TPIS89')
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 = 3.46,
well_depth = 107.40,
polar = 1.60,
rot_relax = 3.80),
note = "TPIS89"
)
species(name='OH',
atoms='H:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.99201543E+00, -2.40131752E-03, 4.61793841E-06,
-3.88113333E-09, 1.36411470E-12, 3.61508056E+03,
-1.03925458E-01]),
NASA([1000.00, 3500.00],
[ 3.09288767E+00, 5.48429716E-04, 1.26505228E-07,
-8.79461556E-11, 1.17412376E-14, 3.85865700E+03,
4.47669610E+00])),
transport=gas_transport(geom='linear',
diam=2.75,
well_depth=80.0),
note='RUS78')
species(name = "OH",
atoms = " O:1 H:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03,
4.617938410E-06, -3.881133330E-09, 1.364114700E-12,
3.615080560E+03, -1.039254580E-01] ),
NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04,
1.265052280E-07, -8.794615560E-11, 1.174123760E-14,
3.858657000E+03, 4.476696100E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 2.75,
well_depth = 80.00),
note = "RUS 78"
)
species(name='H2O',
atoms='O:1 H:2',
thermo=(NASA([200.00, 1000.00],
[ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06,
-5.48797062E-09, 1.77197817E-12, -3.02937267E+04,
-8.49032208E-01]),
NASA([1000.00, 3500.00],
[ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07,
-9.70419870E-11, 1.68200992E-14, -3.00042971E+04,
4.96677010E+00])),
transport=gas_transport(geom='nonlinear',
diam=2.605,
well_depth=572.4,
dipole=1.844,
rot_relax=4.0),
note='L8/89')
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 = 2.60,
well_depth = 572.40,
dipole = 1.84,
rot_relax = 4.00),
note = "L 8/89"
)
species(name='HO2',
atoms='O:2 H:1',
thermo=(NASA([200.00, 1000.00],
[ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05,
-2.42763894E-08, 9.29225124E-12, 2.94808040E+02,
3.71666245E+00]),
NASA([1000.00, 3500.00],
[ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07,
1.14246370E-10, -1.07908535E-14, 1.11856713E+02,
3.78510215E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.458,
well_depth=107.4,
rot_relax=1.0),
note='L5/89')
species(name = "HO2",
atoms = " H:1 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03,
2.115828910E-05, -2.427638940E-08, 9.292251240E-12,
2.948080400E+02, 3.716662450E+00] ),
NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03,
-6.336581500E-07, 1.142463700E-10, -1.079085350E-14,
1.118567130E+02, 3.785102150E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.46,
well_depth = 107.40,
rot_relax = 1.00),
note = "L 5/89"
)
species(name = "H2O2",
atoms = " H:2 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04,
1.673357010E-05, -2.157708130E-08, 8.624543630E-12,
-1.770258210E+04, 3.435050740E+00] ),
NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03,
-1.901392250E-06, 3.711859860E-10, -2.879083050E-14,
-1.786178770E+04, 2.916156620E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.46,
well_depth = 107.40,
rot_relax = 3.80),
note = "L 7/88"
)
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
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,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 3.33,
well_depth = 136.50),
note = "120186"
)
species(name='H2O2',
atoms='O:2 H:2',
thermo=(NASA([200.00, 1000.00],
[ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05,
-2.15770813E-08, 8.62454363E-12, -1.77025821E+04,
3.43505074E+00]),
NASA([1000.00, 3500.00],
[ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06,
3.71185986E-10, -2.87908305E-14, -1.78617877E+04,
2.91615662E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.458,
well_depth=107.4,
rot_relax=3.8),
note='L7/88')
species(name='AR',
atoms='Ar:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
4.36600000E+00]),
NASA([1000.00, 5000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
4.36600000E+00])),
transport=gas_transport(geom='atom',
diam=3.33,
well_depth=136.5),
note='120186')
#-------------------------------------------------------------------------------
# Reaction data
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1
three_body_reaction('2 O + M <=> O2 + M', [1.200000e+17, -1.0, 0.0],
efficiencies='AR:0.83 H2:2.4 H2O:15.4')
# Reaction 1
three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0],
efficiencies = " AR:0.83 H2:2.4 H2O:15.4 ")
# Reaction 2
three_body_reaction('O + H + M <=> OH + M', [5.000000e+17, -1.0, 0.0],
efficiencies='AR:0.7 H2:2.0 H2O:6.0')
# Reaction 2
three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0],
efficiencies = " AR:0.7 H2:2 H2O:6 ")
# Reaction 3
reaction('O + H2 <=> H + OH', [3.870000e+04, 2.7, 6260.0])
# Reaction 3
reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260])
# Reaction 4
reaction('O + HO2 <=> OH + O2', [2.000000e+13, 0.0, 0.0])
# Reaction 4
reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0])
# Reaction 5
reaction('O + H2O2 <=> OH + HO2', [9.630000e+06, 2.0, 4000.0])
# Reaction 5
reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000])
# Reaction 6
three_body_reaction('H + O2 + M <=> HO2 + M', [2.800000e+18, -0.86, 0.0],
efficiencies='AR:0.0 H2O:0.0 O2:0.0')
# Reaction 6
reaction( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0])
# Reaction 7
reaction('H + 2 O2 <=> HO2 + O2', [2.080000e+19, -1.24, 0.0])
# Reaction 7
reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0])
# Reaction 8
reaction('H + O2 + H2O <=> HO2 + H2O', [1.126000e+19, -0.76, 0.0])
# Reaction 8
reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0])
# Reaction 9
reaction('H + O2 + AR <=> HO2 + AR', [7.000000e+17, -0.8, 0.0])
# Reaction 9
reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041])
# Reaction 10
reaction('H + O2 <=> O + OH', [2.650000e+16, -0.6707, 17041.0])
# Reaction 10
three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0],
efficiencies = " AR:0.63 H2:0 H2O:0 ")
# Reaction 11
three_body_reaction('2 H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0],
efficiencies='AR:0.63 H2:0.0 H2O:0.0')
# Reaction 11
reaction( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0])
# Reaction 12
reaction('2 H + H2 <=> 2 H2', [9.000000e+16, -0.6, 0.0])
# Reaction 12
reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0])
# Reaction 13
reaction('2 H + H2O <=> H2 + H2O', [6.000000e+19, -1.25, 0.0])
# Reaction 13
three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+22, -2, 0],
efficiencies = " AR:0.38 H2:0.73 H2O:3.65 ")
# Reaction 14
three_body_reaction('H + OH + M <=> H2O + M', [2.200000e+22, -2.0, 0.0],
efficiencies='AR:0.38 H2:0.73 H2O:3.65')
# Reaction 14
reaction( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671])
# Reaction 15
reaction('H + HO2 <=> O + H2O', [3.970000e+12, 0.0, 671.0])
# Reaction 15
reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068])
# Reaction 16
reaction('H + HO2 <=> O2 + H2', [4.480000e+13, 0.0, 1068.0])
# Reaction 16
reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635])
# Reaction 17
reaction('H + HO2 <=> 2 OH', [8.400000e+13, 0.0, 635.0])
# Reaction 17
reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200])
# Reaction 18
reaction('H + H2O2 <=> HO2 + H2', [1.210000e+07, 2.0, 5200.0])
# Reaction 18
reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600])
# Reaction 19
reaction('H + H2O2 <=> OH + H2O', [1.000000e+13, 0.0, 3600.0])
# Reaction 19
reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430])
# Reaction 20
reaction('OH + H2 <=> H + H2O', [2.160000e+08, 1.51, 3430.0])
# Reaction 20
falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)",
kf = [7.40000E+13, -0.37, 0],
kf0 = [2.30000E+18, -0.9, -1700],
falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182),
efficiencies = " AR:0.7 H2:2 H2O:6 ")
# Reaction 21
falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)',
kf=[7.400000e+13, -0.37, 0.0],
kf0=[2.300000e+18, -0.9, -1700.0],
efficiencies='AR:0.7 H2:2.0 H2O:6.0',
falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0))
# Reaction 21
reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110])
# Reaction 22
reaction('2 OH <=> O + H2O', [3.570000e+04, 2.4, -2110.0])
# Reaction 22
reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500],
options = 'duplicate')
# Reaction 23
reaction('OH + HO2 <=> O2 + H2O', [1.450000e+13, 0.0, -500.0],
options='duplicate')
# Reaction 23
reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427],
options = 'duplicate')
# Reaction 24
reaction('OH + H2O2 <=> HO2 + H2O', [2.000000e+12, 0.0, 427.0],
options='duplicate')
# Reaction 24
reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410],
options = 'duplicate')
# Reaction 25
reaction('OH + H2O2 <=> HO2 + H2O', [1.700000e+18, 0.0, 29410.0],
options='duplicate')
# Reaction 25
reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630],
options = 'duplicate')
# Reaction 26
reaction('2 HO2 <=> O2 + H2O2', [1.300000e+11, 0.0, -1630.0],
options='duplicate')
# Reaction 26
reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000],
options = 'duplicate')
# Reaction 27
reaction('2 HO2 <=> O2 + H2O2', [4.200000e+14, 0.0, 12000.0],
options='duplicate')
# Reaction 28
reaction('OH + HO2 <=> O2 + H2O', [5.000000e+15, 0.0, 17330.0],
options='duplicate')
# Reaction 27
reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330],
options = 'duplicate')

2
data/inputs/h2o2.inp
View file

@ -52,8 +52,6 @@ H2/2.00/ H2O/6.00/ AR/ .70/
O+H2<=>H+OH 3.870E+04 2.700 6260.00
O+HO2<=>OH+O2 2.000E+13 .000 .00
O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
O2/ .00/ H2O/ .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+AR<=>HO2+AR 7.000E+17 -.800 .00

0
test/data/h2o2_emptyReactions.inp → data/inputs/h2o2_noch.inp
View file

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
View file

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])

539
data/inputs/silane.cti
View file

@ -1,251 +1,358 @@
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
#
# Generated from file silane.inp
# by ck2cti on Mon Sep 20 14:24:48 2004
#
# Transport data from file misc_tran.dat.
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
ideal_gas(name = "silane",
elements = " Si H He ",
species = """ H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
H2SISIH2 SI3H8 SI2 SI3 """,
reactions = "all",
transport = "Mix",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
ideal_gas(name='gas',
elements="Si H He",
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))
#-------------------------------------------------------------------------------
# Species data
# Species data
#-------------------------------------------------------------------------------
species(name='H2',
atoms='H:2',
thermo=(NASA([200.00, 1000.00],
[ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05,
2.01572094E-08, -7.37611761E-12, -9.17935173E+02,
6.83010238E-01]),
NASA([1000.00, 3500.00],
[ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07,
-1.79566394E-10, 2.00255376E-14, -9.50158922E+02,
-3.20502331E+00])),
note='TPIS78')
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 = 0.79,
rot_relax = 280.00),
note = "TPIS78"
)
species(name='H',
atoms='H:1',
thermo=(NASA([200.00, 1000.00],
[ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15,
2.30081632E-18, -9.27732332E-22, 2.54736599E+04,
-4.46682853E-01]),
NASA([1000.00, 3500.00],
[ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14,
-4.73515235E-18, 4.98197357E-22, 2.54736599E+04,
-4.46682914E-01])),
note='L7/88')
species(name = "H",
atoms = " H:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13,
-1.995919640E-15, 2.300816320E-18, -9.277323320E-22,
2.547365990E+04, -4.466828530E-01] ),
NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11,
1.615619480E-14, -4.735152350E-18, 4.981973570E-22,
2.547365990E+04, -4.466829140E-01] )
),
transport = gas_transport(
geom = "atom",
diam = 2.05,
well_depth = 145.00),
note = "L 7/88"
)
species(name='HE',
atoms='He:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
9.15348800E-01]),
NASA([1000.00, 5000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
9.15348900E-01])),
note='120186')
species(name = "HE",
atoms = " He:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 9.153488000E-01] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 9.153489000E-01] )
),
transport = gas_transport(
geom = "atom",
diam = 2.58,
well_depth = 10.20),
note = "120186"
)
species(name='SIH4',
atoms='H:4 Si:1',
thermo=(NASA([300.00, 1000.00],
[ 1.45164040E+00, 1.39873630E-02, -4.23456390E-06,
-2.36061420E-09, 1.37120890E-12, 3.11341050E+03,
1.23218550E+01]),
NASA([1000.00, 2000.00],
[ 7.93593800E-01, 1.76718990E-02, -1.13980090E-05,
3.59926040E-09, -4.52415710E-13, 3.19821270E+03,
1.52422570E+01])),
note='90784')
species(name = "SIH4",
atoms = " Si:1 H:4 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 1.451640400E+00, 1.398736300E-02,
-4.234563900E-06, -2.360614200E-09, 1.371208900E-12,
3.113410500E+03, 1.232185500E+01] ),
NASA( [ 1000.00, 2000.00], [ 7.935938000E-01, 1.767189900E-02,
-1.139800900E-05, 3.599260400E-09, -4.524157100E-13,
3.198212700E+03, 1.524225700E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.08,
well_depth = 207.60,
rot_relax = 1.00),
note = "90784"
)
species(name='SI',
atoms='Si:1',
thermo=(NASA([300.00, 1000.00],
[ 3.17935370E+00, -2.76469920E-03, 4.47840380E-06,
-3.28331770E-09, 9.12136310E-13, 5.33390320E+04,
2.72732040E+00]),
NASA([1000.00, 5000.00],
[ 2.65060140E+00, -3.57638520E-04, 2.95922930E-07,
-7.28048290E-11, 5.79633290E-15, 5.34370540E+04,
5.22040570E+00])),
note='J3/67')
species(name = "SI",
atoms = " Si:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.179353700E+00, -2.764699200E-03,
4.478403800E-06, -3.283317700E-09, 9.121363100E-13,
5.333903200E+04, 2.727320400E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.650601400E+00, -3.576385200E-04,
2.959229300E-07, -7.280482900E-11, 5.796332900E-15,
5.343705400E+04, 5.220405700E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 2.91,
well_depth = 3036.00),
note = "J 3/67"
)
species(name='SIH',
atoms='H:1 Si:1',
thermo=(NASA([300.00, 1000.00],
[ 3.83601000E+00, -2.70265700E-03, 6.84907000E-06,
-5.42418400E-09, 1.47213100E-12, 4.50759300E+04,
9.35077800E-01]),
NASA([1000.00, 2000.00],
[ 3.11043000E+00, 1.09494600E-03, 2.89862900E-08,
-2.74510400E-10, 7.05179900E-14, 4.51689800E+04,
4.19348700E+00])),
note='121986')
species(name = "SIH",
atoms = " Si:1 H:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.836010000E+00, -2.702657000E-03,
6.849070000E-06, -5.424184000E-09, 1.472131000E-12,
4.507593000E+04, 9.350778000E-01] ),
NASA( [ 1000.00, 2000.00], [ 3.110430000E+00, 1.094946000E-03,
2.898629000E-08, -2.745104000E-10, 7.051799000E-14,
4.516898000E+04, 4.193487000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.66,
well_depth = 95.80,
rot_relax = 1.00),
note = "121986"
)
species(name='SIH2',
atoms='H:2 Si:1',
thermo=(NASA([300.00, 1000.00],
[ 3.47509200E+00, 2.13933800E-03, 7.67230600E-07,
5.21766800E-10, -9.89882400E-13, 3.14739700E+04,
4.43658500E+00]),
NASA([1000.00, 3000.00],
[ 4.14239000E+00, 2.15019100E-03, -2.19073000E-07,
-2.07372500E-10, 4.74101800E-14, 3.11048400E+04,
2.93074500E-01])),
note='42489')
species(name = "SIH2",
atoms = " Si:1 H:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.475092000E+00, 2.139338000E-03,
7.672306000E-07, 5.217668000E-10, -9.898824000E-13,
3.147397000E+04, 4.436585000E+00] ),
NASA( [ 1000.00, 3000.00], [ 4.142390000E+00, 2.150191000E-03,
-2.190730000E-07, -2.073725000E-10, 4.741018000E-14,
3.110484000E+04, 2.930745000E-01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.80,
well_depth = 133.10,
rot_relax = 1.00),
note = "42489"
)
species(name='SIH3',
atoms='H:3 Si:1',
thermo=(NASA([300.00, 1000.00],
[ 2.94673300E+00, 6.46676400E-03, 5.99165300E-07,
-2.21841300E-09, 3.05267000E-13, 2.27017300E+04,
7.34794800E+00]),
NASA([1000.00, 3000.00],
[ 5.01590600E+00, 3.73275000E-03, -3.60905300E-07,
-3.72919300E-10, 8.46849000E-14, 2.19023300E+04,
-4.29136800E+00])),
note='42489')
species(name = "SIH3",
atoms = " Si:1 H:3 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.946733000E+00, 6.466764000E-03,
5.991653000E-07, -2.218413000E-09, 3.052670000E-13,
2.270173000E+04, 7.347948000E+00] ),
NASA( [ 1000.00, 3000.00], [ 5.015906000E+00, 3.732750000E-03,
-3.609053000E-07, -3.729193000E-10, 8.468490000E-14,
2.190233000E+04, -4.291368000E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.94,
well_depth = 170.30,
rot_relax = 1.00),
note = "42489"
)
species(name='H3SISIH',
atoms='H:4 Si:2',
thermo=(NASA([300.00, 1500.00],
[ 3.69870700E+00, 1.87018000E-02, -1.43070400E-05,
6.00583600E-09, -1.11629300E-12, 3.59082500E+04,
8.82519100E+00]),
NASA([1500.00, 4000.00],
[ 1.12720200E+01, 2.53814500E-03, -2.99847200E-07,
-9.46536700E-11, 1.85505300E-14, 3.29716900E+04,
-3.26459800E+01])),
note='111191')
species(name = "H3SISIH",
atoms = " H:4 Si:2 ",
thermo = (
NASA( [ 300.00, 1500.00], [ 3.698707000E+00, 1.870180000E-02,
-1.430704000E-05, 6.005836000E-09, -1.116293000E-12,
3.590825000E+04, 8.825191000E+00] ),
NASA( [ 1500.00, 4000.00], [ 1.127202000E+01, 2.538145000E-03,
-2.998472000E-07, -9.465367000E-11, 1.855053000E-14,
3.297169000E+04, -3.264598000E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.60,
well_depth = 312.60,
rot_relax = 1.00),
note = "111191"
)
species(name='SI2H6',
atoms='H:6 Si:2',
thermo=(NASA([300.00, 1000.00],
[ 6.73479830E-01, 4.09315310E-02, -4.48412550E-05,
2.99522320E-08, -8.90108540E-12, 7.93278750E+03,
1.86274030E+01]),
NASA([1000.00, 2000.00],
[ 3.40749360E+00, 2.72064790E-02, -1.77132040E-05,
5.63911770E-09, -7.13786820E-13, 7.53218420E+03,
6.13217540E+00])),
note='90784')
species(name = "SI2H6",
atoms = " Si:2 H:6 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 6.734798300E-01, 4.093153100E-02,
-4.484125500E-05, 2.995223200E-08, -8.901085400E-12,
7.932787500E+03, 1.862740300E+01] ),
NASA( [ 1000.00, 2000.00], [ 3.407493600E+00, 2.720647900E-02,
-1.771320400E-05, 5.639117700E-09, -7.137868200E-13,
7.532184200E+03, 6.132175400E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.83,
well_depth = 301.30,
rot_relax = 1.00),
note = "90784"
)
species(name='H2SISIH2',
atoms='H:4 Si:2',
thermo=(NASA([300.00, 1000.00],
[ 5.13318600E+00, 1.25285500E-02, -4.62042100E-07,
-6.60607500E-09, 2.86434500E-12, 2.95691500E+04,
7.60513300E-01]),
NASA([1000.00, 3000.00],
[ 8.98681700E+00, 5.40504700E-03, -5.21402200E-07,
-5.31374200E-10, 1.18872700E-13, 2.83274800E+04,
-2.00447800E+01])),
note='42489')
species(name = "H2SISIH2",
atoms = " Si:2 H:4 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 5.133186000E+00, 1.252855000E-02,
-4.620421000E-07, -6.606075000E-09, 2.864345000E-12,
2.956915000E+04, 7.605133000E-01] ),
NASA( [ 1000.00, 3000.00], [ 8.986817000E+00, 5.405047000E-03,
-5.214022000E-07, -5.313742000E-10, 1.188727000E-13,
2.832748000E+04, -2.004478000E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.60,
well_depth = 312.60,
rot_relax = 1.00),
note = "42489"
)
species(name='SI3H8',
atoms='H:8 Si:3',
thermo=(NASA([300.00, 1000.00],
[ 7.71968460E-01, 6.34427400E-02, -7.67261090E-05,
5.45437150E-08, -1.66117290E-11, 1.20712630E+04,
2.15325070E+01]),
NASA([1000.00, 2000.00],
[ 6.09333410E+00, 3.65801120E-02, -2.38923610E-05,
7.62719320E-09, -9.67693840E-13, 1.12972050E+04,
-2.74756540E+00])),
note='90784')
species(name = "SI3H8",
atoms = " Si:3 H:8 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 7.719684600E-01, 6.344274000E-02,
-7.672610900E-05, 5.454371500E-08, -1.661172900E-11,
1.207126300E+04, 2.153250700E+01] ),
NASA( [ 1000.00, 2000.00], [ 6.093334100E+00, 3.658011200E-02,
-2.389236100E-05, 7.627193200E-09, -9.676938400E-13,
1.129720500E+04, -2.747565400E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.56,
well_depth = 331.20,
rot_relax = 1.00),
note = "90784"
)
species(name = "SI2",
atoms = " Si:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.967197600E+00, 6.311955800E-03,
-1.097079000E-05, 8.927868000E-09, -2.787368900E-12,
6.987073800E+04, 9.278950300E+00] ),
NASA( [ 1000.00, 2000.00], [ 4.144677900E+00, 6.523467700E-04,
-5.010852000E-07, 1.806284300E-10, -2.516111100E-14,
6.969470700E+04, 3.862736600E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.28,
well_depth = 3036.00,
rot_relax = 1.00),
note = "90784"
)
species(name = "SI3",
atoms = " Si:3 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.597912900E+00, 1.071527400E-02,
-1.610042200E-05, 1.096920700E-08, -2.783287500E-12,
7.476632400E+04, 3.442167100E+00] ),
NASA( [ 1000.00, 5000.00], [ 7.421336000E+00, -1.170994800E-04,
8.982077500E-08, 7.193596400E-12, -2.567083700E-15,
7.414669900E+04, -1.036527400E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.55,
well_depth = 3036.00,
rot_relax = 1.00),
note = "J 3/67"
)
species(name='SI2',
atoms='Si:2',
thermo=(NASA([300.00, 1000.00],
[ 2.96719760E+00, 6.31195580E-03, -1.09707900E-05,
8.92786800E-09, -2.78736890E-12, 6.98707380E+04,
9.27895030E+00]),
NASA([1000.00, 2000.00],
[ 4.14467790E+00, 6.52346770E-04, -5.01085200E-07,
1.80628430E-10, -2.51611110E-14, 6.96947070E+04,
3.86273660E+00])),
note='90784')
species(name='SI3',
atoms='Si:3',
thermo=(NASA([300.00, 1000.00],
[ 4.59791290E+00, 1.07152740E-02, -1.61004220E-05,
1.09692070E-08, -2.78328750E-12, 7.47663240E+04,
3.44216710E+00]),
NASA([1000.00, 5000.00],
[ 7.42133600E+00, -1.17099480E-04, 8.98207750E-08,
7.19359640E-12, -2.56708370E-15, 7.41466990E+04,
-1.03652740E+01])),
note='J3/67')
#-------------------------------------------------------------------------------
# Reaction data
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1
reaction('SIH4 + H <=> SIH3 + H2', [7.800000e+14, 0.0, 2260.0])
# Reaction 1
# Roth
reaction( "SIH4 + H <=> SIH3 + H2", [7.80000E+14, 0, 2260])
# Reaction 2
reaction('SIH4 <=> SIH3 + H', [3.910000e+15, 0.0, 89356.0])
# Reaction 2
# 94TAK/MOM tst calc
three_body_reaction( "SIH4 + M <=> SIH3 + H + M", [3.91000E+15, 0, 89356])
# Reaction 3
reaction('SIH3 + H <=> SIH2 + H2', [7.800000e+14, 0.0, 2260.0])
# Reaction 3
# assume same as SIH4
reaction( "SIH3 + H <=> SIH2 + H2", [7.80000E+14, 0, 2260])
# Reaction 4
reaction('SI + SI <=> SI2', [2.470000e+16, 0.0, 1178.0])
# Reaction 4
# 90MAR/RAF
three_body_reaction( "SI + SI + M <=> SI2 + M", [2.47000E+16, 0, 1178])
# Reaction 5
reaction('SIH4 + SIH2 <=> H3SISIH + H2', [1.300000e+13, 0.0, 0.0])
# Reaction 5
# R8
reaction( "SIH4 + SIH2 <=> H3SISIH + H2", [1.30000E+13, 0, 0])
# Reaction 6
reaction('SIH + H2 <=> SIH2 + H', [4.800000e+14, 0.0, 23.64])
# Reaction 6
# R11
reaction( "SIH + H2 <=> SIH2 + H", [4.80000E+14, 0, 23.64])
# Reaction 7
reaction('SIH + SIH4 <=> H3SISIH + H', [1.600000e+14, 0.0, 0.0])
# Reaction 7
# R12
reaction( "SIH + SIH4 <=> H3SISIH + H", [1.60000E+14, 0, 0])
# Reaction 8
reaction('SI + H2 <=> SIH + H', [1.500000e+15, 0.0, 31.8])
# Reaction 8
# R13
reaction( "SI + H2 <=> SIH + H", [1.50000E+15, 0, 31.8])
# Reaction 9
falloff_reaction('SIH4 (+ M) <=> SIH2 + H2 (+ M)',
kf=[3.119000e+09, 1.669, 54710.0],
kf0=[5.214000e+29, -3.545, 57550.0],
falloff=Troe(A=-0.4984, T3=888.3, T1=209.4, T2=2760.0),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 9
# R1
falloff_reaction( "SIH4 (+ M) <=> SIH2 + H2 (+ M)",
kf = [3.11900E+09, 1.669, 54710],
kf0 = [5.21400E+29, -3.545, 57550],
falloff = Troe(A = -0.4984, T3 = 888.3, T1 = 209.4, T2 = 2760),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 10
falloff_reaction('H3SISIH (+ M) <=> H2SISIH2 (+ M)',
kf=[2.540000e+13, -0.2239, 5381.0],
kf0=[1.099000e+33, -5.765, 9152.0],
falloff=Troe(A=-0.4202, T3=214.5, T1=103.0, T2=136.3),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 10
# HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K
# A6
falloff_reaction( "H3SISIH (+ M) <=> H2SISIH2 (+ M)",
kf = [2.54000E+13, -0.2239, 5381],
kf0 = [1.09900E+33, -5.765, 9152],
falloff = Troe(A = -0.4202, T3 = 214.5, T1 = 103, T2 = 136.3),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 11
falloff_reaction('SI3H8 (+ M) <=> SIH4 + H3SISIH (+ M)',
kf=[3.730000e+12, 0.992, 50850.0],
kf0=[4.360000e+76, -17.26, 59303.0],
falloff=Troe(A=0.4157, T3=365.3, T1=3102.0, T2=9.724),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 11
# RRKM fits 3/18/93 by MEC
falloff_reaction( "SI3H8 (+ M) <=> SIH4 + H3SISIH (+ M)",
kf = [3.73000E+12, 0.992, 50850],
kf0 = [4.36000E+76, -17.26, 59303],
falloff = Troe(A = 0.4157, T3 = 365.3, T1 = 3102, T2 = 9.724),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 12
falloff_reaction('SI3H8 (+ M) <=> SIH2 + SI2H6 (+ M)',
kf=[6.970000e+12, 0.9691, 52677.0],
kf0=[1.730000e+69, -15.07, 60491.0],
falloff=Troe(A=-3.47e-05, T3=442.0, T1=2412.0, T2=128.3),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 12
falloff_reaction( "SI3H8 (+ M) <=> SIH2 + SI2H6 (+ M)",
kf = [6.97000E+12, 0.9691, 52677],
kf0 = [1.73000E+69, -15.07, 60491],
falloff = Troe(A = -3.47e-05, T3 = 442, T1 = 2412, T2 = 128.3),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 13
falloff_reaction('SI2H6 (+ M) <=> H2 + H3SISIH (+ M)',
kf=[9.086000e+09, 1.834, 54197.0],
kf0=[1.945000e+44, -7.772, 59023.0],
falloff=Troe(A=-0.1224, T3=793.3, T1=2400.0, T2=11.39),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 13
falloff_reaction( "SI2H6 (+ M) <=> H2 + H3SISIH (+ M)",
kf = [9.08600E+09, 1.834, 54197],
kf0 = [1.94500E+44, -7.772, 59023],
falloff = Troe(A = -0.1224, T3 = 793.3, T1 = 2400, T2 = 11.39),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 14
falloff_reaction('SI2H6 (+ M) <=> SIH4 + SIH2 (+ M)',
kf=[1.810000e+10, 1.747, 50203.0],
kf0=[5.090000e+53, -10.37, 56034.0],
falloff=Troe(A=4.375e-05, T3=438.5, T1=2726.0, T2=438.2),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 14
# A3
falloff_reaction( "SI2H6 (+ M) <=> SIH4 + SIH2 (+ M)",
kf = [1.81000E+10, 1.747, 50203],
kf0 = [5.09000E+53, -10.37, 56034],
falloff = Troe(A = 4.375e-05, T3 = 438.5, T1 = 2726, T2 = 438.2),
efficiencies = " SI2H6:4 SIH4:4 ")

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

1
doc/Makefile.am Normal file
View file

@ -0,0 +1 @@
SUBDIR = doxygen

217
doc/SConscript
View file

@ -1,107 +1,17 @@
from __future__ import print_function
from buildutils import *
Import('env', 'build', 'install')
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):
"""
Return the docstring from mfile, assuming that it consists of the
first uninterrupted comment block.
:param mfile:
File name of the matlab file from which the documentation will be
read
:param level:
Level of documentation. Class = 0, Function = 1
"""
# Set the start of the docstring based on the level passed in. This is only
# necessary for the old-style MATLAB classes, where each method is its own
# file.
if level == 0:
docstring = ".. mat:class:: "
elif level == 1:
docstring = " .. mat:function:: "
else:
print("Unknown level for MATLAB documentation.")
sys.exit(1)
# The leader is the number of spaces at the beginning of a regular line
# of documentation.
leader = ' '*4*(level + 1)
with open(mfile, 'r') as in_file:
# The function name is read from the first line
docstring += get_function_name(in_file.readline()) + '\n'
# By convention, the second line (called H1 in the MATLAB documentation)
# is read by various MATLAB functions, so it should be in the format
# MATLAB expects - FUNCTIONNAME Summary. We read in this line and
# add the Summary to the docstring. If the line doesn't match the
# format, just write it to the docstring as is.
line = in_file.readline()
try:
docstring += leader + line.split(' ')[1] + '\n'
except IndexError:
docstring += line + '\n'
# Skip the next line, which is a duplicate of the first. It is here
# because MATLAB doesn't show the function definition in its help.
in_file.readline()
# For the rest of the lines in the file, get the line if it is
# in the first unbroken comment section and add it to the docstring.
for line in in_file.readlines():
try:
if line.lstrip().startswith('%'):
docstring += leader + line.lstrip()[2:-1] + '\n'
else:
break
except IndexError:
docstring += '\n'
return docstring + '\n'
def get_function_name(str):
"""
Return the Matlab function or classdef signature, assuming that
the string starts with either 'function ' or 'classdef '.
"""
if str.startswith('function '):
sig = str[len('function '):]
elif str.startswith('classdef '):
sig = str[len('classdef '):]
else:
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
# if a function returns, the docs will tell us. If there is no
# =, return the whole signature.
if '=' in sig:
idx = sig.index('=')
return sig[idx+2:]
else:
return sig
if localenv['doxygen_docs']:
docs = build(localenv.Command('#build/docs/doxygen/html/index.html',
'doxygen/Doxyfile', 'doxygen $SOURCE'))
env.Depends(docs, env.Glob('#doc/doxygen/*') +
mglob(env, '#include/cantera', 'h') +
mglob(env, '#include/cantera/*', 'h') +
mglob(env, '#src/cantera/*', 'h', 'cpp'))
if localenv['graphvizdir']:
localenv.Append(PATH=localenv['graphvizdir'])
env.Alias('doxygen', docs)
install(localenv.RecursiveInstall, '$inst_docdir/doxygen/html',
'#/build/docs/doxygen/html', exclude=['\\.map', '\\.md5'])
build(localenv.Command('#build/docs/doxygen/html/index.html',
'doxygen/Doxyfile', 'doxygen $SOURCE'))
install(pjoin('$inst_docdir', 'doxygen/html'),
mglob(localenv, '#/build/docs/doxygen/html', 'html', 'svg', 'css', 'png'))
if localenv['sphinx_docs']:
localenv['SPHINXBUILD'] = Dir('#build/docs/sphinx')
@ -110,100 +20,29 @@ if localenv['sphinx_docs']:
sphinxdocs = build(localenv.Command('${SPHINXBUILD}/html/index.html',
'sphinx/conf.py',
'${sphinx_cmd} -b html -d ${SPHINXBUILD}/doctrees ${SPHINXSRC} ${SPHINXBUILD}/html'))
env.Alias('sphinx', sphinxdocs)
# 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('thermodynamics', 'Thermodynamic Properties',
['@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']),
]
# 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/examples/example-script.rst.in')
build(b)
localenv.Depends(sphinxdocs, b)
# 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'],
'@Func': ['gaussian.m', 'polynom.m'],
'@Reactor': ['ConstPressureReactor.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'],
'@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']
}
# These files do not need to be documented in the MATLAB classes because they
# are generics that are overloaded per-class. Since the loop checks for these
# strings in each file name, hndl.m is the same as *hndl.m* (to use globbing
# notation).
nodoc_matlab_files = ['clear.m', 'display.m', 'hndl.m', 'private', 'subsref.m']
# Loop through the pages list to document each class
for page in pages:
tempenv = env.Clone()
# Set the title header
title = page.title
tempenv['title'] = '='*len(title) + '\n' + title + '\n' + '='*len(title)
doc = ''
# The base directory of the MATLAB toolbox relative to the sphinx build directory
base = '../interfaces/matlab/toolbox'
for obj in page.objects:
all_files = []
# Set the subheader based on the class name
doc += obj.split('@')[1] + '\n' + '-'*len(obj.split('@')[1]) + '\n\n'
if os.path.isdir(pjoin(base,obj)):
# Get a list of the functions in this class as long as its a file we care about
functions = [name for name in os.listdir(pjoin(base,obj)) if not any(x in name for x in nodoc_matlab_files)]
# Add the docstring for the class name at level 0
class_file = functions.pop(functions.index(obj.split('@')[1]+'.m'))
doc += extract_matlab_docstring(os.path.relpath(pjoin(base,obj,class_file)), 0)
# Get the extra files from the extra dictionary and sort them with
# the regular functions.
extra_files = extra.get(obj,[])
all_files += sorted(functions + extra_files)
else:
all_files = extra.get(obj,[])
for file in all_files:
if file in functions:
doc += extract_matlab_docstring(os.path.relpath(pjoin(base,obj,file)), 1)
else:
doc += extract_matlab_docstring(os.path.relpath(pjoin(base,file)), 1)
tempenv['matlab_docstrings'] = doc
# Substitute the docstrings into the proper file. Since the docs change
# 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')
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
b = tmpenv.SubstFile('#doc/sphinx/matlab/examples/%s.rst' % f.name[:-2],
'#doc/sphinx/matlab/examples/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.

52
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 = http://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 = 2.0
# 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
@ -565,11 +571,13 @@ 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 \
src/oneD \
src/spectra \
src/thermo \
src/tpx \
src/transport \
@ -604,7 +612,7 @@ 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 +626,7 @@ 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 +642,8 @@ 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
@ -850,7 +859,7 @@ DOCSET_BUNDLE_ID = org.doxygen.Project
# Microsoft HTML help workshop to generate a compiled HTML help file (.chm)
# of the generated HTML documentation.
GENERATE_HTMLHELP = NO
GENERATE_HTMLHELP = YES
# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can
# be used to specify the file name of the resulting .chm file. You
@ -994,7 +1003,7 @@ FORMULA_FONTSIZE = 10
# typically be disabled. For large projects the javascript based search engine
# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution.
SEARCHENGINE = YES
SEARCHENGINE = NO
# When the SERVER_BASED_SEARCH tag is enabled the search engine will be implemented using a PHP enabled web server instead of at the web client using Javascript. Doxygen will generate the search PHP script and index
# file to put on the web server. The advantage of the server based approach is that it scales better to large projects and allows full text search. The disadvances is that it is more difficult to setup
@ -1163,7 +1172,7 @@ 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 +1180,18 @@ 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 +1398,17 @@ 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.

1582
doc/doxygen/Doxyfile.tested Normal file
View file

File diff suppressed because it is too large Load diff

7
doc/doxygen/Makefile.am Normal file
View file

@ -0,0 +1,7 @@
EXTRA_DIST = Cantera.txt cantera.page cantera.doc cantera.sty cantera.dox Makefile.am
DISTDIRS=txt_common
dist-hook:
rm -rf `find $(distdir)/ -name .svn`
rm -rf `find $(distdir)/ -name .deps`

171
doc/doxygen/aminclude.am Normal file
View file

@ -0,0 +1,171 @@
#-----------------------------------
# PECOS - add any additional doxygen
# dependencies here.
#-----------------------------------
PECOS_extra_dependencies = doc/doxygen/cantera.page \
doc/doxygen/txt_common/about.page \
doc/doxygen/txt_common/gpl.page \
doc/doxygen/txt_common/acknowledgment.page
## --------------------------------- ##
## Format-independent Doxygen rules. ##
## --------------------------------- ##
if DX_COND_doc
## ------------------------------- ##
## Rules specific for HTML output. ##
## ------------------------------- ##
if DX_COND_html
DX_CLEAN_HTML = @DX_DOCDIR@/html
endif DX_COND_html
## ------------------------------ ##
## Rules specific for CHM output. ##
## ------------------------------ ##
if DX_COND_chm
DX_CLEAN_CHM = @DX_DOCDIR@/chm
if DX_COND_chi
DX_CLEAN_CHI = @DX_DOCDIR@/@PACKAGE@.chi
endif DX_COND_chi
endif DX_COND_chm
## ------------------------------ ##
## Rules specific for MAN output. ##
## ------------------------------ ##
if DX_COND_man
DX_CLEAN_MAN = @DX_DOCDIR@/man
endif DX_COND_man
## ------------------------------ ##
## Rules specific for RTF output. ##
## ------------------------------ ##
if DX_COND_rtf
DX_CLEAN_RTF = @DX_DOCDIR@/rtf
endif DX_COND_rtf
## ------------------------------ ##
## Rules specific for XML output. ##
## ------------------------------ ##
if DX_COND_xml
DX_CLEAN_XML = @DX_DOCDIR@/xml
endif DX_COND_xml
## ----------------------------- ##
## Rules specific for PS output. ##
## ----------------------------- ##
if DX_COND_ps
DX_CLEAN_PS = @DX_DOCDIR@/@PACKAGE@.ps
DX_PS_GOAL = doxygen-ps
doxygen-ps: @DX_DOCDIR@/@PACKAGE@.ps
@DX_DOCDIR@/@PACKAGE@.ps: @DX_DOCDIR@/@PACKAGE@.tag
cd @DX_DOCDIR@/latex; \
rm -f *.aux *.toc *.idx *.ind *.ilg *.log *.out; \
$(DX_LATEX) refman.tex; \
$(MAKEINDEX_PATH) refman.idx; \
$(DX_LATEX) refman.tex; \
countdown=5; \
while $(DX_EGREP) 'Rerun (LaTeX|to get cross-references right)' \
refman.log > /dev/null 2>&1 \
&& test $$countdown -gt 0; do \
$(DX_LATEX) refman.tex; \
countdown=`expr $$countdown - 1`; \
done; \
$(DX_DVIPS) -o ../@PACKAGE@.ps refman.dvi
endif DX_COND_ps
## ------------------------------ ##
## Rules specific for PDF output. ##
## ------------------------------ ##
if DX_COND_pdf
DX_CLEAN_PDF = @DX_DOCDIR@/@PACKAGE@.pdf
DX_PDF_GOAL = doxygen-pdf
doxygen-pdf: @DX_DOCDIR@/@PACKAGE@.pdf
@DX_DOCDIR@/@PACKAGE@.pdf: @DX_DOCDIR@/@PACKAGE@.tag
cd @DX_DOCDIR@/latex; \
rm -f *.aux *.toc *.idx *.ind *.ilg *.log *.out; \
$(DX_PDFLATEX) refman.tex; \
$(DX_MAKEINDEX) refman.idx; \
$(DX_PDFLATEX) refman.tex; \
countdown=5; \
while $(DX_EGREP) 'Rerun (LaTeX|to get cross-references right)' \
refman.log > /dev/null 2>&1 \
&& test $$countdown -gt 0; do \
$(DX_PDFLATEX) refman.tex; \
countdown=`expr $$countdown - 1`; \
done; \
mv refman.pdf ../@PACKAGE@.pdf
endif DX_COND_pdf
## ------------------------------------------------- ##
## Rules specific for LaTeX (shared for PS and PDF). ##
## ------------------------------------------------- ##
if DX_COND_latex
DX_CLEAN_LATEX = @DX_DOCDIR@/latex
endif DX_COND_latex
.PHONY: doxygen-run doxygen-doc $(DX_PS_GOAL) $(DX_PDF_GOAL)
.INTERMEDIATE: doxygen-run $(DX_PS_GOAL) $(DX_PDF_GOAL)
doxygen-run: @DX_DOCDIR@/@PACKAGE@.tag
doxygen-doc: doxygen-run $(DX_PS_GOAL) $(DX_PDF_GOAL)
doc: doxygen-doc
docs: doxygen-doc
@DX_DOCDIR@/@PACKAGE@.tag: $(DX_CONFIG) $(pkginclude_HEADERS) $(PECOS_extra_dependencies)
rm -rf @DX_DOCDIR@
$(DX_ENV) $(DX_DOXYGEN) $(srcdir)/$(DX_CONFIG)
DX_CLEANFILES = \
@DX_DOCDIR@/@PACKAGE@.tag \
-r \
$(DX_CLEAN_HTML) \
$(DX_CLEAN_CHM) \
$(DX_CLEAN_CHI) \
$(DX_CLEAN_MAN) \
$(DX_CLEAN_RTF) \
$(DX_CLEAN_XML) \
$(DX_CLEAN_PS) \
$(DX_CLEAN_PDF) \
$(DX_CLEAN_LATEX)
# Additional PECOS dependencies
endif DX_COND_doc

1540
doc/doxygen/cantera.dox Normal file
View file

File diff suppressed because it is too large Load diff

88
doc/doxygen/cantera.page Normal file
View file

@ -0,0 +1,88 @@
/*! \mainpage The cantera Library
<b>Version \version</b>, Build Date: \builddate
Built by: \builduser on \buildhost
<hr>
\section overview Overview
Thank you for your interest in cantera. To aid in usage, this manual is
further divided into the following subsections:
<ul>
<li> \subpage model "Library Overview" </li>
<li> \subpage install "Installation/Linkage" </li>
<li> \link cantera.h C/C++ Interface \endlink </li>
<li> \subpage apif "Fortran Interface" </li>
<li> \link tut "Tutorial" </li>
</ul>
<!-- \subpage apiF Fortran API -->
<!-- \subpage examples Examples -->
\section bugs Reporting Bugs
Bugs in the code and errors or omissions in the documentation can be
reported to nick@ices.utexas.edu. Requests and contributions are
welcome at the same e-mail address. All bug reports should include:
<ul>
<li>the version number of the library,
<li>the hardware and operating system,
<li>the compiler used, including version number and compilation options,
<li>a description of the bug behavior, and ideally,
<li>a short program which reproduces the bug.
</ul>
\section licence License
Copyright (C) 2010 The PECOS Development Team
\copydoc LicenseLGPL
\section acknowledgements Acknowledgments
\copydoc Acknowledgments
\section pecos-center More Information About PECOS
\copydoc About2
*/
/*! \page model Library Overview
\copydoc LicenseLGPL
This is a chemical kinetics library.
<h2>Chemical Kinetics Overview</h2>
This library is designed to simplify the process of accessing chemical kinetics.
<h2>PECOS Center Background</h2>
The Center for Predictive Engineering and COmputational Sciences (PECOS) is a DOE-funded Center
of Excellence within the Institute for Computational Engineering and Sciences (ICES)
at The University of Texas at Austin. PECOS is one of five such centers sponsored under
the Predictive Science Academic Alliance Program (PSAAP) of the National Nuclear Security
Administration’s Advanced Simulation and Computing Program.
PECOS brings together an interdisciplinary, multi-university team with partners at the
DOE National Labs and NASA. The goal of the PECOS Center is to develop the next generation
of advanced computational methods for predictive simulation of multiscale, multiphysics phenomena,
and to apply these methods to the analysis of vehicles reentering the atmosphere. In pursuing
this research, PECOS is advancing the science and modeling of atmospheric reentry, and
the science of predictive simulation.
<h2> Developers </h2>
Developers of the library include:
Sylvain Plessis
<a href="mailto:nick@ices.utexas.edu">Nicholas Malaya</a>
Chris Simmons
<h2> Citing </h2>
Please add the following citation.

20
doc/doxygen/cantera.sty Normal file
View file

@ -0,0 +1,20 @@
\typeout{Document Style `masa'. Released 04 March 2011}
\usepackage{pdflscape}
\usepackage[authoryear]{natbib}
%\usepackage[utf8x]{inputenc}
\usepackage{amsmath}
\usepackage{amsfonts}
\usepackage{geometry}
\newcommand{\D}{\partial}
\newcommand{\Diff}[2] {\dfrac{\partial( #1)}{\partial #2}}
\newcommand{\diff}[2] {\dfrac{\partial #1}{\partial #2}}
\newcommand{\bv}[1]{\ensuremath{\mbox{\boldmath$ #1 $}}}
\newcommand{\gv}[1]{\ensuremath{\mbox{\boldmath$ #1 $}}}
\newcommand{\grad}[1]{\gv{\nabla} #1}
\newcommand{\Rho}{\,\mathtt{Rho}}
\newcommand{\PP}{\,\mathtt{P}}
%\newcommand{\U}{\,\mathtt{U}}
\newcommand{\V}{\,\mathtt{V}}
\newcommand{\W}{\,\mathtt{W}}
\newcommand{\Lo}{\,\mathcal{L}}

37
doc/doxygen/thermoprops.dox
View file

@ -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

39
doc/doxygen/txt_common/about.page Normal file
View file

@ -0,0 +1,39 @@
/*! \page About
\htmlonly
<table border="0" width="660" >
<tr><td width=95> <img src="circle-logo-small.png" /> </td>
<td>
The <a href="http://pecos.ices.utexas.edu">Center for
Predictive Engineering and Computational Sciences</a> (PECOS)
is one of five US centers sponsored under the Predictive
Science Academic Alliance Program (PSAAP) of the National
Nuclear Security Administration's Advanced Simulation and
Computing Program. The PECOS center is housed within
the <a href="http://www.ices.utexas.edu">Institute for
Computational Engineering and Sciences (ICES) </a> at the
<a href="http://www.utexas.edu">University of Texas at
Austin</a>. For additional information or questions regarding
the PECOS center, please contact <a href="mailto:info@pecos.ices.utexas.edu">info@pecos.ices.utexas.edu</a>.
</td>
</tr>
</table>
\endhtmlonly
\latexonly
\begin{tabular}{m{2.2cm} m{0.80\textwidth} }
\includegraphics[width=2cm]{../../doxygen/fig_common/circle-logo.pdf} &
The \href{http://pecos.ices.utexas.edu}{Center for Predictive
Engineering and Computational Sciences} (PECOS) is one of five US
centers sponsored under the Predictive Science Academic Alliance
Program (PSAAP) of the National Nuclear Security Administration's
Advanced Simulation and Computing Program. The PECOS center is housed
within the \href{http://www.ices.utexas.edu}{Institute for
Computational Engineering and Sciences} (ICES) at the
\href{http://www.utexas.edu"}{University of Texas at Austin}. For
additional information or questions regarding the PECOS center, please
contact info@pecos.ices.utexas.edu.
\end{tabular}
\endlatexonly
*/

39
doc/doxygen/txt_common/about_vpath.page.in Normal file
View file

@ -0,0 +1,39 @@
/*! \page About2
\htmlonly
<table border="0" width="660" >
<tr><td width=95> <img src="circle-logo-small.png" /> </td>
<td>
The <a href="http://pecos.ices.utexas.edu">Center for
Predictive Engineering and Computational Sciences</a> (PECOS)
is one of five US centers sponsored under the Predictive
Science Academic Alliance Program (PSAAP) of the National
Nuclear Security Administration's Advanced Simulation and
Computing Program. The PECOS center is housed within
the <a href="http://www.ices.utexas.edu">Institute for
Computational Engineering and Sciences (ICES) </a> at the
<a href="http://www.utexas.edu">University of Texas at
Austin</a>. For additional information or questions regarding
the PECOS center, please contact <a href="mailto:info@pecos.ices.utexas.edu">info@pecos.ices.utexas.edu</a>.
</td>
</tr>
</table>
\endhtmlonly
\latexonly
\begin{tabular}{m{2.2cm} m{0.80\textwidth} }
\includegraphics[width=2cm]{@abs_top_srcdir@/doxygen/fig_common/circle-logo.pdf} &
The \href{http://pecos.ices.utexas.edu}{Center for Predictive
Engineering and Computational Sciences} (PECOS) is one of five US
centers sponsored under the Predictive Science Academic Alliance
Program (PSAAP) of the National Nuclear Security Administration's
Advanced Simulation and Computing Program. The PECOS center is housed
within the \href{http://www.ices.utexas.edu}{Institute for
Computational Engineering and Sciences} (ICES) at the
\href{http://www.utexas.edu"}{University of Texas at Austin}. For
additional information or questions regarding the PECOS center, please
contact info@pecos.ices.utexas.edu.
\end{tabular}
\endlatexonly
*/

7
doc/doxygen/txt_common/acknowledgment.page Normal file
View file

@ -0,0 +1,7 @@
/*! \page Acknowledgments
This material is based in part upon work supported by the Department
of Energy National Nuclear Security Administration under Award
Number \e DE-FC52-08NA28615.
*/

8
doc/doxygen/txt_common/footer.html Normal file
View file

@ -0,0 +1,8 @@
<hr size="1"/><address style="text-align: right;"><small>
Generated on $datetime for $projectname
by&nbsp;<a href="http://www.doxygen.org/index.html">
<em>doxygen</em></a>
$doxygenversion</small></address>
</body>
</html>

13
doc/doxygen/txt_common/gpl.page Normal file
View file

@ -0,0 +1,13 @@
/*! \page License
<br>
This program is free software; you can redistribute it and/or modify
it under the terms of the Version 2 GNU General Public License as published by
the Free Software Foundation.<br>
<br>
This program is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
<a href="http://www.gnu.org/licenses/gpl-2.0.html">GNU General Public License</a>
for more details.
*/

13
doc/doxygen/txt_common/lgpl.page Normal file
View file

@ -0,0 +1,13 @@
/*! \page LicenseLGPL
This library is free software; you can redistribute it and/or
modify it under the terms of the Version 2.1 GNU Lesser General
Public License as published by the Free Software Foundation.
This library is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
<a href="http://www.gnu.org/licenses/lgpl-2.1.txt">GNU Lesser General
Public License </a> for more details.
*/

11
doc/doxygen/txt_common/noop.page Normal file
View file

@ -0,0 +1,11 @@
/*! \page NOOP
Note: This page does not contain any useful documentation (sorry). It
is used to include graphics to trick doxygen into copying them for us.
We apologize for the hackery in advance.
\image html circle-logo-small.png
\b 42.
*/

BIN
doc/sphinx/_static/cantera-logo.png Normal file
View file

Binary file not shown.
Side by side

After

Width:  |  Height:  |  Size: 15 KiB

BIN
doc/sphinx/_static/favicon.ico Normal file
View file

Binary file not shown.
Side by side

After

Width:  |  Height:  |  Size: 1.1 KiB

BIN
doc/sphinx/_static/images/SponsoredProject.png
View file

Binary file not shown.
Side by side

Before

Width:  |  Height:  |  Size: 13 KiB

BIN
doc/sphinx/_static/powered_by_NumFOCUS.png
View file

Binary file not shown.
Side by side

Before

Width:  |  Height:  |  Size: 3 KiB

507
doc/sphinx/_static/site.css Normal file
View file

@ -0,0 +1,507 @@
/**
* Alternate Sphinx design
* Originally created by Armin Ronacher for Werkzeug, adapted by Georg Brandl.
*/
body {
font-family: 'Lucida Grande', 'Lucida Sans Unicode', 'Geneva', 'Verdana', sans-serif;
font-size: 14px;
letter-spacing: -0.01em;
line-height: 150%;
text-align: center;
/*background-color: #AFC1C4; */
background-color: #BFD1D4;
color: black;
padding: 0;
border: 1px solid #aaa;
margin: 0px 80px 0px 80px;
min-width: 740px;
}
a {
color: #CA7900;
text-decoration: none;
}
a:hover {
color: #2491CF;
}
pre {
font-family: 'Consolas', 'Deja Vu Sans Mono', 'Bitstream Vera Sans Mono', monospace;
font-size: 0.95em;
letter-spacing: 0.015em;
padding: 0.5em;
border: 1px solid #ccc;
background-color: #f8f8f8;
}
td.linenos pre {
padding: 0.5em 0;
border: 0;
background-color: transparent;
color: #aaa;
}
table.highlighttable {
margin-left: 0.5em;
}
table.highlighttable td {
padding: 0 0.5em 0 0.5em;
}
cite, code, tt {
font-family: 'Consolas', 'Deja Vu Sans Mono', 'Bitstream Vera Sans Mono', monospace;
font-size: 0.95em;
letter-spacing: 0.01em;
}
hr {
border: 1px solid #abc;
margin: 2em;
}
tt {
background-color: #f2f2f2;
border-bottom: 1px solid #ddd;
color: #333;
}
tt.descname {
background-color: transparent;
font-weight: bold;
font-size: 1.2em;
border: 0;
}
tt.descclassname {
background-color: transparent;
border: 0;
}
tt.xref {
background-color: transparent;
font-weight: bold;
border: 0;
}
a tt {
background-color: transparent;
font-weight: bold;
border: 0;
color: #CA7900;
}
a tt:hover {
color: #2491CF;
}
dl {
margin-bottom: 15px;
}
dd p {
margin-top: 0px;
}
dd ul, dd table {
margin-bottom: 10px;
}
dd {
margin-top: 3px;
margin-bottom: 10px;
margin-left: 30px;
}
.refcount {
color: #060;
}
dt:target,
.highlight {
background-color: #fbe54e;
}
dl.class, dl.function {
border-top: 2px solid #888;
}
dl.method, dl.attribute {
border-top: 1px solid #aaa;
}
dl.glossary dt {
font-weight: bold;
font-size: 1.1em;
}
pre {
line-height: 120%;
}
pre a {
color: inherit;
text-decoration: underline;
}
.first {
margin-top: 0 !important;
}
div.document {
background-color: white;
text-align: left;
background-image: url(contents.png);
background-repeat: repeat-x;
}
/*
div.documentwrapper {
width: 100%;
}
*/
div.clearer {
clear: both;
}
div.related h3 {
display: none;
}
div.related ul {
background-image: url(navigation.png);
height: 2em;
list-style: none;
border-top: 1px solid #ddd;
border-bottom: 1px solid #ddd;
margin: 0;
padding-left: 10px;
}
div.related ul li {
margin: 0;
padding: 0;
height: 2em;
float: left;
}
div.related ul li.right {
float: right;
margin-right: 5px;
}
div.related ul li a {
margin: 0;
padding: 0 5px 0 5px;
line-height: 1.75em;
color: #EE9816;
}
div.related ul li a:hover {
color: #3CA8E7;
}
div.body {
margin: 0;
padding: 0.5em 20px 20px 20px;
}
div.bodywrapper {
margin: 0 240px 0 0;
border-right: 1px solid #ccc;
}
div.body a {
text-decoration: underline;
}
div.sphinxsidebar {
margin: 0;
padding: 0.5em 15px 15px 0;
width: 210px;
float: right;
text-align: left;
/* margin-left: -100%; */
}
div.sphinxsidebar h4, div.sphinxsidebar h3 {
margin: 1em 0 0.5em 0;
font-size: 0.9em;
padding: 0.1em 0 0.1em 0.5em;
color: white;
border: 1px solid #86989B;
background-color: #AFC1C4;
}
div.sphinxsidebar ul {
padding-left: 1.5em;
margin-top: 7px;
list-style: none;
padding: 0;
line-height: 130%;
}
div.sphinxsidebar ul ul {
list-style: square;
margin-left: 20px;
}
p {
margin: 0.8em 0 0.5em 0;
}
p.rubric {
font-weight: bold;
}
h1 {
margin: 0;
padding: 0.7em 0 0.3em 0;
font-size: 1.5em;
color: #11557C;
}
h2 {
margin: 1.3em 0 0.2em 0;
font-size: 1.35em;
padding: 0;
}
h3 {
margin: 1em 0 -0.3em 0;
font-size: 1.2em;
}
h1 a, h2 a, h3 a, h4 a, h5 a, h6 a {
color: black!important;
}
h1 a.anchor, h2 a.anchor, h3 a.anchor, h4 a.anchor, h5 a.anchor, h6 a.anchor {
display: none;
margin: 0 0 0 0.3em;
padding: 0 0.2em 0 0.2em;
color: #aaa!important;
}
h1:hover a.anchor, h2:hover a.anchor, h3:hover a.anchor, h4:hover a.anchor,
h5:hover a.anchor, h6:hover a.anchor {
display: inline;
}
h1 a.anchor:hover, h2 a.anchor:hover, h3 a.anchor:hover, h4 a.anchor:hover,
h5 a.anchor:hover, h6 a.anchor:hover {
color: #777;
background-color: #eee;
}
table {
border-collapse: collapse;
margin: 0 -0.5em 0 -0.5em;
}
table td, table th {
padding: 0.2em 0.5em 0.2em 0.5em;
}
div.footer {
background-color: #E3EFF1;
color: #86989B;
padding: 3px 8px 3px 0;
clear: both;
font-size: 0.8em;
text-align: right;
}
div.footer a {
color: #86989B;
text-decoration: underline;
}
div.pagination {
margin-top: 2em;
padding-top: 0.5em;
border-top: 1px solid black;
text-align: center;
}
div.sphinxsidebar ul.toc {
margin: 1em 0 1em 0;
padding: 0 0 0 0.5em;
list-style: none;
}
div.sphinxsidebar ul.toc li {
margin: 0.5em 0 0.5em 0;
font-size: 0.9em;
line-height: 130%;
}
div.sphinxsidebar ul.toc li p {
margin: 0;
padding: 0;
}
div.sphinxsidebar ul.toc ul {
margin: 0.2em 0 0.2em 0;
padding: 0 0 0 1.8em;
}
div.sphinxsidebar ul.toc ul li {
padding: 0;
}
div.admonition, div.warning {
font-size: 0.9em;
margin: 1em 0 0 0;
border: 1px solid #86989B;
background-color: #f7f7f7;
}
div.admonition p, div.warning p {
margin: 0.5em 1em 0.5em 1em;
padding: 0;
}
div.admonition pre, div.warning pre {
margin: 0.4em 1em 0.4em 1em;
}
div.admonition p.admonition-title,
div.warning p.admonition-title {
margin: 0;
padding: 0.1em 0 0.1em 0.5em;
color: white;
border-bottom: 1px solid #86989B;
font-weight: bold;
background-color: #AFC1C4;
}
div.warning {
border: 1px solid #940000;
}
div.warning p.admonition-title {
background-color: #CF0000;
border-bottom-color: #940000;
}
div.admonition ul, div.admonition ol,
div.warning ul, div.warning ol {
margin: 0.1em 0.5em 0.5em 3em;
padding: 0;
}
div.versioninfo {
margin: 1em 0 0 0;
border: 1px solid #ccc;
background-color: #DDEAF0;
padding: 8px;
line-height: 1.3em;
font-size: 0.9em;
}
a.headerlink {
color: #c60f0f!important;
font-size: 1em;
margin-left: 6px;
padding: 0 4px 0 4px;
text-decoration: none!important;
visibility: hidden;
}
h1:hover > a.headerlink,
h2:hover > a.headerlink,
h3:hover > a.headerlink,
h4:hover > a.headerlink,
h5:hover > a.headerlink,
h6:hover > a.headerlink,
dt:hover > a.headerlink {
visibility: visible;
}
a.headerlink:hover {
background-color: #ccc;
color: white!important;
}
table.indextable td {
text-align: left;
vertical-align: top;
}
table.indextable dl, table.indextable dd {
margin-top: 0;
margin-bottom: 0;
}
table.indextable tr.pcap {
height: 10px;
}
table.indextable tr.cap {
margin-top: 10px;
background-color: #f2f2f2;
}
img.toggler {
margin-right: 3px;
margin-top: 3px;
cursor: pointer;
}
img.inheritance {
border: 0px
}
form.pfform {
margin: 10px 0 20px 0;
}
table.contentstable {
width: 90%;
}
table.contentstable p.biglink {
line-height: 150%;
}
a.biglink {
font-size: 1.3em;
}
span.linkdescr {
font-style: italic;
padding-top: 5px;
font-size: 90%;
}
ul.search {
margin: 10px 0 0 20px;
padding: 0;
}
ul.search li {
padding: 5px 0 5px 20px;
background-image: url(file.png);
background-repeat: no-repeat;
background-position: 0 7px;
}
ul.search li a {
font-weight: bold;
}
ul.search li div.context {
color: #888;
margin: 2px 0 0 30px;
text-align: left;
}
ul.keywordmatches li.goodmatch a {
font-weight: bold;
}

170
doc/sphinx/_templates/layout.html
View file

@ -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>

5
doc/sphinx/_templates/numfocus.html
View file

@ -1,5 +0,0 @@
<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>

508
doc/sphinx/compiling.rst Normal file
View file

@ -0,0 +1,508 @@
.. _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 10.04 LTS (Lucid Lynx) or newer
* Debian 5.0 (Lenny) or newer
* Windows Vista or Windows 7 (32-bit or 64-bit versions)
* OS X 10.6 (Snow Leopard) or newer
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 subversion
* Building the python module also requires::
cython python-dev python-numpy python-numpy-dev
* 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.
* If you want to build the Python module, you must use the same version of the
Microsoft compiler as was used to compile Python. For Python 2.6 and Python
2.7, this means that you must use Visual Studio 2008 or the equivalent
version of the Windows SDK (see link below). For Python 3.3, you should use
Visual Studio 2010, or the corresponding version of the Windows SDK.
* Note that the the "Express" editions of Visual Studio do not include a
64-bit compiler, so if you want to build 64-bit Cantera, you will also need
to install the Windows SDK.
* 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
OS X
----
* Download and install Xcode from the
`Apple Developer site <https://developer.apple.com/xcode/index.php>`_
* Cantera can be compiled with the command line tools that ship with either
Xcode 3.x or Xcode 4.x.
* 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-2.1.0.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 the `Cantera Google
Code Site <http://code.google.com/p/cantera/downloads/list>`_ and extract the
contents.
* Option 2: Check out the code using Subversion::
svn checkout http://cantera.googlecode.com/svn/cantera/branches/2.0/ cantera
* Option 3: Check out the code using Git::
git svn clone --std-layout http://cantera.googlecode.com/svn/cantera cantera
git checkout 2.0
Development Version
-------------------
* Option 1: Check out the code using Subversion::
svn checkout http://cantera.googlecode.com/svn/cantera/trunk/ cantera
* Option 2: Check out the code using Git::
git svn clone --std-layout http://cantera.googlecode.com/svn/cantera cantera
Determine configuration options
===============================
General
-------
* run ``scons help`` to see a list all configuration options for Cantera, or
see :ref:`scons-config`.
* 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
\b 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=
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.
For compatibility, the legacy Python module is still available, though it will not
receive feature updates, and will be removed in a future Cantera release. Users
are encouraged to switch to the new Python module when possible.
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 new Python module. To build the
legacy Python module instead, use the SCons option ``python_package=full``.
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 and version of the
Microsoft compiler as was used to compile Python, typically Visual Studio
2008 or the equivalent version of the Windows SDK. 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.
OS X
----
* The available compilers to compile Cantera will depend on the version of
Xcode that is installed.
* If Xcode 3 is installed, you can use either GCC by leaving the ``CC`` and
``CXX`` options unspecified, or setting them to::
CC=gcc CXX=g++
You can also use LLVM with the GCC frontend by specifying::
CC=llvm-gcc CXX=llvm-g++
* If Xcode 4 is installed, then you can either use LLVM-GCC as above or
Clang by specifying::
CC=clang CXX=clang++
* The Accelerate framework provides 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
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 4.6; Expected to work with version >= 4.3
* Clang/LLVM (C/C++)
* Known to work with version 2.9
* This is the version included with Apple Xcode 4.x
* 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 version 9.0 (Visual Studio 2008) and version 10.0
(Visual Studio 2010). Expected to work with version 11.0 (Visual Studio
2012).
* If you are building the Python module, you must use the same version and
architecture (32- or 64-bit) as your copy of Python was compiled with:
Visual Studio 2008 for Python 2.6, 2.7, and 3.2, or Visual Studio 2010 for
Python 3.3.
* 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
* Known to work with version 4.6.
* Supported versions of MinGW should be the same as the supported versions of
GCC.
Other Required Software
-----------------------
* Subversion
* For Windows: http://tortoisesvn.net/downloads.html
* Known to work with versions >= 1.6
* SCons:
* http://www.scons.org/download.php
* Known to work with SCons 2.1.0; Expected to work with versions >= 1.0.0
* Python:
* http://python.org/download/
* Known to work with 2.6 and 2.7; Expected to work with versions >= 2.5
* The Cython module supports Python 2.x and 3.x. However, SCons requires
Python 2.x, so compilation of the Cython module requires two Python
installations.
* Boost
* http://www.boost.org/users/download/
* Known to work with version 1.46; Expected to work with versions >= 1.40
* Only the "header-only" portions of Boost are required. Cantera does not
currently depend on any of the compiled Boost libraries.
Optional Programs
-----------------
* Numpy
* Required to build the Cantera Python module.
* http://sourceforge.net/projects/numpy/
* Known to work with versions 1.3 and 1.6; Expected to work with version >= 1.1
* Test suite requires version >= 1.3
* `Cython <http://cython.org/>`_
* Required to build the Python module
* Known to work with versions 0.17 and 0.18. Expected to work with
versions >= 0.17.
* Supports Python 2.7 and 3.2. Expected to work with versions >= 3.2.
* `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 new Python module with Python 2.6 or 3.1.
* Unittest2
* Required in order to run the test suite for the new 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, 2010a, and 2011b. 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 and 2.5; Support for versions 2.3
and 2.2 is deprecated.
* To use Sundials with Cantera, you may need to compile it with the
``-fPIC`` flag. You can specify this flag when configuring Sundials::
configure --with-cflags=-fPIC
* `Windows Installer XML (WiX) toolset <http://wix.sourceforge.net/>`_
* Required to build MSI installers on Windows.
* Known to work with version 3.5.
* `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``)
* `Doxygen <http://www.stack.nl/~dimitri/doxygen/>`_
* Required for building the C++ API Documentation
* Version 1.8 or newer is recommended.

100
doc/sphinx/conf.py
View file

@ -11,12 +11,16 @@
# 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.insert(0, os.path.abspath('../../interfaces/python'))
sys.path.append(os.path.abspath('.'))
sys.path.append(os.path.abspath('./exts'))
@ -28,34 +32,25 @@ sys.path.append(os.path.abspath('./exts'))
# Add any Sphinx extension module names here, as strings. They can be extensions
# coming with Sphinx (named 'sphinx.ext.*') or your custom ones.
# sphinxcontrib.matlab has been added to add the MATLAB domain for the
# documentation of the MATLAB functions. It is a new requirement to build the
# documentation in 2.2. It should be loaded before sphinx.ext.autodoc because
# loading it after gives errors when autodocumenting the Python interface.
extensions = [
'sphinxcontrib.matlab',
'sphinx.ext.autodoc',
extensions = ['sphinx.ext.autodoc',
'sphinx.ext.todo',
'sphinx.ext.autosummary',
'sphinxcontrib.doxylink',
'sphinxcontrib.katex', # Use KaTeX because it's faster and the main site uses it
]
'mathjax',
'sphinxcontrib.doxylink']
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'
doxylink = {
'ct': (os.path.abspath('../../build/docs/Cantera.tag'),
'../../doxygen/html/')
}
mathjax_path = 'http://cdn.mathjax.org/mathjax/latest/MathJax.js?config=default'
# Ensure that the primary domain is the Python domain, since we've added the
# MATLAB domain with sphinxcontrib.matlab
primary_domain = 'py'
doxylink = {
'ct' : (os.path.abspath('../../build/docs/Cantera.tag'),
'../../doxygen/html/')
}
# Add any paths that contain templates here, relative to this directory.
templates_path = ['_templates']
@ -70,18 +65,17 @@ 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 = '2.1'
# The full version, including alpha/beta/rc tags.
release = re.search('CANTERA_VERSION "(.*?)"', configh).group(1)
release = '2.1.0'
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
@ -96,6 +90,9 @@ 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 +119,15 @@ 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 +143,14 @@ 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 +207,8 @@ 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 +240,6 @@ 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)
]

15
doc/sphinx/configuring.rst Normal file
View file

@ -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

83
doc/sphinx/cti/classes.rst
View file

@ -3,133 +3,132 @@
CTI Class Reference
*******************
.. py:module:: cantera.ctml_writer
.. py:currentmodule:: cantera.ctml_writer
.. py:module:: ctml_writer
Basic Classes & Functions
=========================
.. autofunction:: units
.. autofunction:: ctml_writer.units
.. autofunction:: validate
.. autoclass:: state
.. autoclass:: ctml_writer.state
:no-undoc-members:
Phases of Matter
================
.. autoclass:: phase
.. autoclass:: ctml_writer.phase
:no-members:
.. autoclass:: ideal_gas
.. autoclass:: ctml_writer.ideal_gas
:no-undoc-members:
.. autoclass:: stoichiometric_solid
.. autoclass:: ctml_writer.stoichiometric_solid
:no-members:
.. autoclass:: stoichiometric_liquid
.. autoclass:: ctml_writer.stoichiometric_liquid
:no-undoc-members:
.. autoclass:: metal
.. autoclass:: ctml_writer.metal
:no-undoc-members:
.. autoclass:: semiconductor
.. autoclass:: ctml_writer.semiconductor
:no-undoc-members:
.. autoclass:: incompressible_solid
.. autoclass:: ctml_writer.incompressible_solid
:no-undoc-members:
.. autoclass:: lattice
.. autoclass:: ctml_writer.lattice
:no-undoc-members:
.. autoclass:: lattice_solid
.. autoclass:: ctml_writer.lattice_solid
:no-undoc-members:
.. autoclass:: liquid_vapor
.. autoclass:: ctml_writer.liquid_vapor
:no-undoc-members:
.. autoclass:: ideal_interface
.. autoclass:: ctml_writer.redlich_kwong
:no-undoc-members:
.. autoclass:: edge
.. autoclass:: ctml_writer.ideal_interface
:no-undoc-members:
.. autoclass:: ctml_writer.edge
:no-undoc-members:
Elements and Species
====================
.. autoclass:: element
.. autoclass:: ctml_writer.element
:no-undoc-members:
.. autoclass:: species
.. autoclass:: ctml_writer.species
:no-undoc-members:
Thermodynamic Properties
========================
.. autoclass:: Mu0_table
.. autoclass:: ctml_writer.Mu0_table
:no-undoc-members:
.. autoclass:: NASA
.. autoclass:: ctml_writer.NASA
:no-undoc-members:
.. autoclass:: NASA9
.. autoclass:: ctml_writer.NASA9
:no-undoc-members:
.. autoclass:: Shomate
.. autoclass:: ctml_writer.Shomate
:no-undoc-members:
.. autoclass:: const_cp
.. autoclass:: ctml_writer.Adsorbate
:no-undoc-members:
.. autoclass:: ctml_writer.const_cp
:no-undoc-members:
Transport Properties
====================
.. autoclass:: gas_transport
.. autoclass:: ctml_writer.gas_transport
:no-undoc-members:
Reactions
=========
.. autoclass:: reaction
.. autoclass:: ctml_writer.reaction
:no-undoc-members:
.. autoclass:: Arrhenius
.. autoclass:: ctml_writer.Arrhenius
:no-undoc-members:
.. autoclass:: three_body_reaction
.. autoclass:: ctml_writer.three_body_reaction
:no-undoc-members:
.. autoclass:: falloff_reaction
.. autoclass:: ctml_writer.falloff_reaction
:no-undoc-members:
.. autoclass:: chemically_activated_reaction
.. autoclass:: ctml_writer.chemically_activated_reaction
:no-undoc-members:
.. autoclass:: pdep_arrhenius
.. autoclass:: ctml_writer.pdep_arrhenius
:no-undoc-members:
.. autoclass:: chebyshev_reaction
.. autoclass:: ctml_writer.chebyshev_reaction
:no-undoc-members:
.. autoclass:: surface_reaction
.. autoclass:: ctml_writer.surface_reaction
:no-undoc-members:
.. autoclass:: edge_reaction
:no-undoc-members:
.. autoclass:: stick
.. autoclass:: ctml_writer.edge_reaction
:no-undoc-members:
Falloff Parameterizations
-------------------------
.. autoclass:: Troe
.. autoclass:: ctml_writer.Troe
:no-undoc-members:
.. autoclass:: SRI
.. autoclass:: ctml_writer.SRI
:no-undoc-members:
.. autoclass:: Lindemann
.. autoclass:: ctml_writer.Lindemann
:no-undoc-members:

4
doc/sphinx/cti/example-combustion.rst Normal file
View file

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

19
doc/sphinx/cti/index.rst Normal file
View file

@ -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

483
doc/sphinx/cti/input-files.rst Normal file
View file

@ -0,0 +1,483 @@
.. py:currentmodule:: 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 double quotes.
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
.. _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 data file that contains the same information but in an XML-based format called
CTML. After the preprocessor finishes, Cantera imports the phase definition from
the CTML data file.
The CTML file is saved in the same directory as the input file, and has the same
name but with the extension changed to ``.xml``. If the input file has the name
``propane.cti``, for example, then the CTML file will be placed in the same
directory with name ``propane.xml``. If you like, once the CTML file has been
created, you can specify it rather than the ``.cti`` input file in calls to
importPhase (or similar functions). This is slightly faster, since the
preprocessing step can be skipped. It also allows Cantera simulations to be run
on systems that do not have Python, which Cantera uses in the preprocessing step
but does not require to read CTML files.
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 knowledgable 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 Intenals: 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 ctml_writer
>>> help(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 ctml_writer.py phasedefs.cti
to create CTML file ``phasedefs.xml``.
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 quitely 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`.

40
doc/sphinx/cti/intro.rst Normal file
View file

@ -0,0 +1,40 @@
************
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.

486
doc/sphinx/cti/phases.rst Normal file
View file

@ -0,0 +1,486 @@
.. py:currentmodule:: 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
================================== ================
``'no_validation'`` Turn off all validation. Use when the definition
has been previously validated to speed up importing
the definition into an application. Use with caution!
``'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.
================================== ================
Using the ``options`` field, it is possible to extract a sub-mechanism from a large
reaction mechanism, as follows::
ideal_gas(name = 'hydrogen_mech',
species = 'gri30: all',
reactions = 'gri30:all',
options = ('skip_undeclared_elements',
'skip_undeclared_species'))
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:: matlab
>> gas = importPhase('gas.cti', 'hydrogen_mech')
temperature 300 K
pressure 1237.28 Pa
density 0.001 kg/m^3
mean mol. weight 2.01588 amu
X Y
------------ ------------
H2 1.000000e+00 1.000000e+00
H 0.000000e+00 0.000000e+00
O 0.000000e+00 0.000000e+00
O2 0.000000e+00 0.000000e+00
OH 0.000000e+00 0.000000e+00
H2O 0.000000e+00 0.000000e+00
HO2 0.000000e+00 0.000000e+00
H2O2 0.000000e+00 0.000000e+00
>> 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'))
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.
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 is 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 (``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.

433
doc/sphinx/cti/reactions.rst Normal file
View file

@ -0,0 +1,433 @@
.. py:currentmodule:: 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^n \exp(-E/\hat{R}T)
which is defined with an :class:`Arrhenius` entry::
rate_coeff = Arrhenius(A=1.0e13, n=0, E=(7.3, 'kcal/mol'))
rate_coeff = Arrhenius(1.0e13, 0, (7.3, 'kcal/mol'))
As a shorthand, if the ``rate_coeff`` field is assigned a sequence of three numbers, these are assumed to be :math:`(A, n, 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:`n \ne 0`, then the term :math:`T^n` should have units of
:math:`K^n`, 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^n` by the non-dimensional quantity
:math:`[T/(1 K)]^n`.
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.
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.
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", [7.00000E+17, -0.8, 0])
reaction( "HO2 + C3H7 <=> O2 + C3H8", [2.55000E+10, 0.255, -943])
reaction( "HO2 + C3H7 => OH + C2H5 + CH2O", [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} \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.
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., 1989], 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` 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.
.. 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.

227
doc/sphinx/cti/species.rst Normal file
View file

@ -0,0 +1,227 @@
.. py:currentmodule:: ctml_writer
.. _sec-species:
********************
Elements and Species
********************
.. _sec-elements:
Elements
========
The 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. [1986]. 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, three entry types are implemented, all of which provide species
properties appropriate for models of ideal gas mixtures, ideal solutions, and
pure compounds. Non-ideal phase models are not yet implemented, but may be in
future releases. When they are, additional entry types may also be added that
provide species-specific coefficients required by specific non-ideal equations
of state.
The NASA Polynomial Parameterization
------------------------------------
The NASA 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. It is not compatible with the form used in
the most recent version of the NASA equilibrium program, which uses 9
coefficients, not 7.
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 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 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)`.
Example::
thermo = const_cp( t0 = 1200.0,
h0 = (-5.0, 'kcal/mol') )
.. See ##REF## for more examples of use of this parameterization.

19
doc/sphinx/cttheme/static/cantera.css
View file

@ -1,19 +0,0 @@
@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; }

3
doc/sphinx/cttheme/theme.conf
View file

@ -1,3 +0,0 @@
[theme]
inherit = alabaster
stylesheet = cantera.css

117
doc/sphinx/cxx-guide/compiling.rst Normal file
View file

@ -0,0 +1,117 @@
******************************
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) *~

38
doc/sphinx/cxx-guide/demo1a.cpp Normal file
View file

@ -0,0 +1,38 @@
#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;
}
}

23
doc/sphinx/cxx-guide/demoequil.cpp Normal file
View file

@ -0,0 +1,23 @@
#include "cantera/equilibrium.h"
#include "cantera/thermo.h"
using namespace Cantera;
void equil_demo()
{
ThermoPhase* gas = newPhase("h2o2.cti","ohmech");
gas->setState_TPX(1500.0, 2.0*OneAtm, "O2:1.0, H2:3.0, AR:1.0");
equilibrate(*gas, "TP");
std::cout << gas->report() << std::endl;
}
int main()
{
try {
equil_demo();
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
}
}

63
doc/sphinx/cxx-guide/equil-example.rst Normal file
View file

@ -0,0 +1,63 @@
************************************
Chemical Equilibrium Example Program
************************************
In the program below, the `equilibrate` function is called to set the gas to a
state of chemical equilibrium, holding the temperature and pressure fixed. This
function is declared in the `equilibrium.h` header file.
.. 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::equilibrate(thermo_t&, const
char*, int, doublereal, int, int, int)>` function really works. For now, though,
the important points are these:
- The `equilibrate` procedure operates on an object, setting its state to a
chemical equilibrium state.
- To use `equilibrate`, you need to include the `equilibrium.h` header file.

Some files were not shown because too many files have changed in this diff Show more