|
|
|
|
@@ -0,0 +1,146 @@
|
|
|
|
|
```{py:currentmodule} cantera
|
|
|
|
|
```
|
|
|
|
|
|
|
|
|
|
(sec-python-documentation)=
|
|
|
|
|
|
|
|
|
|
# Python Module Documentation
|
|
|
|
|
|
|
|
|
|
## [Objects Representing Phases](./importing)
|
|
|
|
|
|
|
|
|
|
The most frequently used class in Cantera is the {py:class}`Solution`. It can represent
|
|
|
|
|
a mixture of gases, a liquid solution, or a solid solution and provides access to the
|
|
|
|
|
solution's thermodynamic, kinetic, and transport properties. The {py:class}`Interface`
|
|
|
|
|
class represents surfaces formed by two adjacent phases or edges where three phases
|
|
|
|
|
meet. Several [special constructors](sec-python-purefluid) are provided to instantiate
|
|
|
|
|
{py:class}`Solution` objects that implement pure fluid equations of state for certain
|
|
|
|
|
substances.
|
|
|
|
|
|
|
|
|
|
The {py:class}`Quantity` class represents a specific quantity (mass) of a
|
|
|
|
|
{py:class}`Solution`. It provides methods for accessing the extensive properties of the
|
|
|
|
|
quantity and computing the state resulting from mixing two substances.
|
|
|
|
|
|
|
|
|
|
The {py:class}`SolutionArray` class provides a convenient interface for representing a
|
|
|
|
|
multidimensional array of states and accessing properties of those states as arrays.
|
|
|
|
|
|
|
|
|
|
## [Thermodynamic Properties](./thermo)
|
|
|
|
|
|
|
|
|
|
Class {py:class}`ThermoPhase` is one of the base classes for {py:class}`Solution`
|
|
|
|
|
objects. It represents the intensive thermodynamic state using one of the [phase
|
|
|
|
|
thermodynamic models](/reference/thermo/phase-thermo) implemented by Cantera and
|
|
|
|
|
provides methods for computing thermodynamic properties.
|
|
|
|
|
|
|
|
|
|
A phase is composed of a number of {py:class}`Species` objects. Each species has a
|
|
|
|
|
{py:class}`SpeciesThermo` object that implements a particular [species thermodynamic
|
|
|
|
|
model](/reference/thermo/species-thermo). {py:class}`Element` objects can be used to
|
|
|
|
|
access information about the elements comprising each species or to define custom
|
|
|
|
|
isotopes.
|
|
|
|
|
|
|
|
|
|
The {py:class}`Mixture` class provides an interface for computing equilibrium properties
|
|
|
|
|
of mixtures composed of multiple phases.
|
|
|
|
|
|
|
|
|
|
## [Chemical Kinetics](./kinetics)
|
|
|
|
|
|
|
|
|
|
Class {py:class}`Kinetics` is a base class of {py:class}`Solution` that provides access
|
|
|
|
|
to [reaction rates](/reference/kinetics/reaction-rates) of progress, species production
|
|
|
|
|
rates, and other quantities pertaining to a reaction mechanism.
|
|
|
|
|
{py:class}`InterfaceKinetics` provides this information for {py:class}`Interface`
|
|
|
|
|
objects.
|
|
|
|
|
|
|
|
|
|
A reaction mechanism consists of a set of {py:class}`Reaction` objects. The
|
|
|
|
|
{py:class}`Reaction` object specifies the reactants and products of the reaction and
|
|
|
|
|
has a {py:class}`ReactionRate` object that handles the evaluation of the rate constant
|
|
|
|
|
as a function of the mixture composition, using one of the [rate
|
|
|
|
|
parameterizations](/reference/kinetics/rate-constants) implemented by Cantera or a
|
|
|
|
|
user-defined rate implemented using the {py:class}`ExtensibleRate` class.
|
|
|
|
|
|
|
|
|
|
The {py:class}`ReactionPathDiagram` class can be used to analyze reaction pathways.
|
|
|
|
|
|
|
|
|
|
## [Transport Properties](./transport)
|
|
|
|
|
|
|
|
|
|
Class {py:class}`Transport` is a base class of {py:class}`Solution` that provides access
|
|
|
|
|
to transport properties such as viscosity and species diffusivities, using one of the
|
|
|
|
|
available [transport models](sec-phase-transport-models). The
|
|
|
|
|
{py:class}`DustyGasTransport` provides a special transport model applicable to porous
|
|
|
|
|
media. Species properties needed to compute transport properties are handled by the
|
|
|
|
|
{py:class}`GasTransportData` class.
|
|
|
|
|
|
|
|
|
|
## [Zero-Dimensional Reactor Networks](./zerodim)
|
|
|
|
|
|
|
|
|
|
A reactor network consists of one or more interconnected reactors. Several reactor types
|
|
|
|
|
are implemented by [classes derived from `Reactor`](sec-python-reactors), each with its
|
|
|
|
|
own set of [governing equations](sec-homogenous-reactor-types).
|
|
|
|
|
|
|
|
|
|
Reactors can be connected to each other and upstream or downstream
|
|
|
|
|
{py:class}`Reservoir`s using {py:class}`Valve`s, {py:class}`MassFlowController`s,
|
|
|
|
|
{py:class}`PressureController`s, and {py:class}`Wall`s, which introduce [additional
|
|
|
|
|
terms to the governing equations](sec-reactor-interactions). Heterogeneous reactions are
|
|
|
|
|
handled by {py:class}`ReactorSurface`. User-defined reactor governing equations can be
|
|
|
|
|
implemented using the {py:class}`ExtensibleReactor` class or any of the classes derived
|
|
|
|
|
from it.
|
|
|
|
|
|
|
|
|
|
Time integration of reactor networks is handled by the {py:class}`ReactorNet` class. For
|
|
|
|
|
[certain types of networks](sec-reactor-preconditioning), integration can be accelerated
|
|
|
|
|
by using the {py:class}`AdaptivePreconditioner` class.
|
|
|
|
|
|
|
|
|
|
## [One-dimensional Reacting Flows](./onedim)
|
|
|
|
|
|
|
|
|
|
The main way of setting up a [1D simulation](/reference/onedim/index) in Cantera is
|
|
|
|
|
through one of the specializations of the {py:class}`FlameBase` class:
|
|
|
|
|
{py:class}`FreeFlame`, {py:class}`BurnerFlame`, {py:class}`CounterflowDiffusionFlame`,
|
|
|
|
|
{py:class}`CounterflowPremixedFlame`, {py:class}`CounterflowTwinPremixedFlame`, or
|
|
|
|
|
{py:class}`ImpingingJet`. These classes all consist of a [flow
|
|
|
|
|
domain](sec-python-flow-domains) with two [boundaries](sec-python-boundary-domains)
|
|
|
|
|
defining inlet/outlet boundary conditions.
|
|
|
|
|
|
|
|
|
|
## [Mechanism Conversion](./scripts)
|
|
|
|
|
|
|
|
|
|
Cantera includes modules implementing conversion of mechanisms between the YAML and
|
|
|
|
|
Chemkin formats, conversion from the LXCat format, and conversion from the legacy CTI
|
|
|
|
|
and CTML (XML) formats that were used prior to Cantera 3.0. The preferred interfaces for
|
|
|
|
|
these conversions are the executable scripts [`ck2yaml`](/yaml/ck2yaml),
|
|
|
|
|
[`yaml2ck`](/yaml/yaml2ck), [`lxcat2yaml`](/yaml/lxcat2yaml),
|
|
|
|
|
[`cti2yaml`](/yaml/cti2yaml), and [`ctml2yaml`](/yaml/ctml2yaml).
|
|
|
|
|
|
|
|
|
|
## [Python Interface With Units](./units.rst)
|
|
|
|
|
|
|
|
|
|
This subpackage provides an alternative interface to thermodynamic properties where
|
|
|
|
|
physical units are associated with all values, using the
|
|
|
|
|
[pint](https://pint.readthedocs.io/en/stable/) library. This capability is implemented by the {py:class}`with_units.Solution` and {py:class}`with_units.PureFluid` classes.
|
|
|
|
|
|
|
|
|
|
## [Physical Constants](./constants.rst)
|
|
|
|
|
|
|
|
|
|
Cantera provides definitions for a number of frequently used physical constants. The
|
|
|
|
|
values are consistent with the 2018 CODATA recommendations.
|
|
|
|
|
|
|
|
|
|
## [Utilities](./utilities.rst)
|
|
|
|
|
|
|
|
|
|
Classes {py:class}`AnyMap` and {py:class}`YamlWriter` provide functionality for
|
|
|
|
|
interacting with input data defined using Cantera's [YAML input format](/yaml/index).
|
|
|
|
|
Classes {py:class}`UnitSystem` and {py:class}`Units` are used for expressing dimensional
|
|
|
|
|
quantities in input files.
|
|
|
|
|
|
|
|
|
|
A number of [global functions](sec-python-global-funcs) are provided for managing
|
|
|
|
|
locations where Cantera looks for data files, for setting how Cantera handles warnings
|
|
|
|
|
and errors, and how some transitional/legacy features are handled.
|
|
|
|
|
|
|
|
|
|
The {py:func}`extension` function is used as a decorator for implementations of
|
|
|
|
|
{py:class}`ExtensibleRate` to allow user-defined rate types to be specified from YAML
|
|
|
|
|
input files.
|
|
|
|
|
|
|
|
|
|
Classes {py:class}`CanteraError` and {py:class}`ThermoModelMethodError` are raised for
|
|
|
|
|
types of errors that are not mapped onto a built-in Python exception type.
|
|
|
|
|
|
|
|
|
|
```{toctree}
|
|
|
|
|
:hidden:
|
|
|
|
|
|
|
|
|
|
importing
|
|
|
|
|
thermo
|
|
|
|
|
kinetics
|
|
|
|
|
transport
|
|
|
|
|
zerodim
|
|
|
|
|
onedim
|
|
|
|
|
scripts
|
|
|
|
|
units
|
|
|
|
|
constants
|
|
|
|
|
utilities
|
|
|
|
|
```
|
Ray Speth
Ray Speth