360ac9b79e
Improve consistency of formatting. Eliminate duplicate hyperlink targets by making them anonymous links.
97 lines
3.7 KiB
ReStructuredText
97 lines
3.7 KiB
ReStructuredText
.. highlight:: yaml
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*****************
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General Structure
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*****************
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Sections
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--------
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The top level of a Cantera `YAML <https://yaml.org/spec/1.2/spec.html#Introduction>`__
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input file is a mapping that defines different input file sections. Each
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section consists of a list of mappings that define objects of the same type,
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e.g., reactions, species, phases, or elements. The ``phases`` section of an input
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file contains all of the phase definitions. Multiple sections containing
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reaction, species, or element definitions can be used. The specific names
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``reactions``, ``species``, and ``elements`` are used as defaults when looking
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for :ref:`sec-yaml-reactions`, :ref:`sec-yaml-species`, and
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:ref:`sec-yaml-elements` to add to a phase. A simple input file has the
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following structure::
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phases:
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- name: spam
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thermo: ideal-gas
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# Additional fields come after this
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- name: green-eggs
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thermo: model-name
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# Additional fields come after this
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species:
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- name: A
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# Additional fields come after this
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- name: B
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# Additional fields come after this
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- name: C
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# Additional fields come after this
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reactions:
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- equation: A + B <=> C + D
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# Additional fields come after this
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- equation: A + C <=> 2 D
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# Additional fields come after this
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Units
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-----
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While Cantera generally works internally in SI units, input values can be
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provided using a number of different units.
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Compound units are written using the asterisk (``*``) to indicate
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multiplication, the forward slash (``/``) to indicate division, and the caret
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(``^``) to indicate exponentiation. Exponents can include negative and decimal
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values. Standard one-letter metric prefixes can be applied to any unit.
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Supported base units are:
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- Mass: ``g``
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- Length: ``m``, ``micron``, ``angstrom``, ``Å``
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- Time: ``s``, ``min``, ``hr``
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- Temperature: ``K``, ``C``
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- Current: ``A``
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- Quantity: ``mol`` (gram mole), ``gmol``, ``mole``, ``kmol``, ``kgmol``, ``molec``
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Supported compound units are:
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- Energy: ``J``, ``cal``, ``erg``, ``eV``
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- Activation Energy: ``K``, or any unit of energy per quantity (``J/kmol``,
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``cal/mol``, etc.)
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- Force: ``N``, ``dyn``
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- Pressure: ``Pa``, ``atm``, ``bar``, ``dyn/cm^2``
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- Volume: ``m^3``, ``liter``, ``L``, ``l``, ``cc``
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- Other electrical units: ``ohm``, ``V``, ``coulomb``
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Units can be specified on individual input values by placing them after the
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value, separated by a space::
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{A: 1.45e9 cm^3/kmol, b: 0.4, Ea: 21033 kJ/kmol}
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or by using a ``units`` mapping::
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units: {mass: g, quantity: mol, pressure: atm, activation-energy: cal/mol}
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A ``units`` mapping will set the default units for all values within the same
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YAML list or mapping, including any nested lists and mappings. Units not
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specified by a mapping use the values from higher level mappings, or the Cantera
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defaults if no ``units`` mapping specifies applicable units. If a ``units``
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mapping appears in a list, it must be the first item in that list.
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Default units may be set for ``mass``, ``length``, ``time``, ``temperature``,
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``current``, ``quantity``, ``pressure``, ``energy``, and ``activation-energy``.
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The units ``pressure`` and ``energy`` are used when these units appear
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explicitly in the units that a value is being converted to within Cantera. For
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example, a conversion to ``N/m^2`` will use the default units for mass, length,
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and time, while a conversion to ``Pa`` will use the default units for pressure.
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Conversions of activation energies implicitly include scaling by the gas
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constant where necessary. Setting default units for ``energy`` and ``quantity``
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will determine the default units of ``activation-energy``, which can be
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overridden by explicitly giving the desired units of ``activation-energy``.
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