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Bundle up repeated entries in species.rst
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jongyoonbae authored and speth committed Mar 18, 2023
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93 changes: 34 additions & 59 deletions doc/sphinx/yaml/species.rst
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Expand Up @@ -497,88 +497,63 @@ Additional fields:
``coverage-dependencies``
Mapping where keys are the name of species whose coverage affects
thermodynamic properties of the node owner species. The map values are the
dependency parameters including ``model``, ``units``, and model-specific
parameters.
dependency parameters including ``model`` and model-specific parameters.

``model``
Dependency model that is one of the four: linear, piecewise-linear,
polynomial, or interpolative.
Dependency model that is one of the four: ``linear``, ``polynomial``,
``piecewise-linear`` or ``interpolative``.

``enthalpy``
Slope of the coverage-dependent enthalpy used in the linear model.
``enthalpy`` or ``entropy``
Slope of the coverage-dependent enthalpy or entropy used in the ``linear``
model.

``entropy``
Slope of the coverage-dependent entropy used in the linear model.

``enthalpy-low``
Slope of the coverage-dependent enthalpy for the lower coverage region
used in the piecewise-linear model.

``enthalpy-high``
Slope of the coverage-dependent enthalpy for the higher coverage region
used in the piecewise-linear model.

``enthalpy-change``
Coverage that separates the lower and higher coverage regions of the
coverage-dependent enthalpy.
``enthalpy-coefficients`` or ``entropy-coefficients``
Array of polynomial coefficients in order of 1st, 2nd, 3rd, and 4th-order
used in coverage-dependent enthalpy or entropy calculation with the ``polynomial``
model.

``entropy-low``
Slope of the coverage-dependent entropy for the lower coverage region
used in the piecewise-linear model.
``enthalpy-low`` or ``entropy-low``
Slope of the coverage-dependent enthalpy or entropy for the lower coverage
region used in the ``piecewise-linear`` model.

``entropy-high``
Slope of the coverage-dependent entropy for the higher coverage region
used in the piecewise-linear model.
``enthalpy-high`` or ``entropy-high``
Slope of the coverage-dependent enthalpy or entropy for the higher coverage
region used in the ``piecewise-linear`` model.

``entropy-change``
``enthalpy-change`` or ``entropy-change``
Coverage that separates the lower and higher coverage regions of the
coverage-dependent entropy.

``enthalpy-coefficients``
Array of polynomial coefficients in order of 1st, 2nd, 3rd, and 4th-order
used in coverage-dependent enthalpy calculation with the polynomial model.

``entropy-coefficients``
Array of polynomial coefficients in order of 1st, 2nd, 3rd, and 4th-order
used in coverage-dependent entropy calculation with the polynomial model.
coverage-dependent enthalpy or entropy used in the ``piecewise-linear`` model.

``enthalpy-coverages``
``enthalpy-coverages`` or ``entropy-coverages``
Array of discrete coverage values used in coverage-dependent enthalpy
calculation with the interpolative model.
or entropy used in the ``interpolative`` model.

``enthalpies``
Array of discrete enthalpy values corresponding to the coverages in
``enthalpy-coverages``.
``enthalpies`` or ``entropies``
Array of discrete enthalpy or entropy values corresponding to the coverages
in ``enthalpy-coverages`` or ``entropy-coverages``, respectively, used in the
``interpolative`` model.

``entropy-coverages``
Array of discrete coverage values used in coverage-dependent entropy
calculation with the interpolative model.

``entropies``
Array of discrete entropy values corresponding to the coverages in
``entropy-coverages``.

``heat-capacity-a``
Coefficient "a" used in the coverage-dependent heat capacity model.

``heat-capacity-b``
Coefficient "b" used in the coverage-dependent heat capacity model.
``heat-capacity-a`` or ``heat-capacity-b``
Coefficient :math:`c^{(a)}` or :math:`c^{(b)}` used in the coverage-dependent
``heat capacity`` model.

Example::

coverage-dependencies:
OC_Pt: {model: linear,
units: {energy: eV, quantity: molec},
enthalpy: 0.48, entropy: -0.031}
CO2_Pt: {model: piecewise-linear,
units: {energy: kJ, quantity: mol},
enthalpy-low: 0.5e2, enthalpy-high: 1.0e2, enthalpy-change: 0.4,
entropy-low: 0.1e2, entropy-high: -0.2e2, entropy-change: 0.4,
heat-capacity-a: 0.02e-1, heat-capacity-b: -0.156e-1}
C_Pt: {model: polynomial,
units: {energy: J, quantity: mol},
enthalpy-coefficients: [0.0, -3.86e4, 0.0, 4.2e5],
entropy-coefficients: [0.8e3, 0.0, -1.26e4, 0.0]}
CO2_Pt: {model: piecewise-linear,
units: {energy: kJ, quantity: mol},
enthalpy-low: 0.5e2, enthalpy-high: 1.0e2,
enthalpy-change: 0.4,
entropy-low: 0.1e2, entropy-high: -0.2e2,
entropy-change: 0.4,
heat-capacity-a: 0.02e-1, heat-capacity-b: -0.156e-1}
O_Pt: {model: interpolative,
units: {energy: kcal, quantity: mol},
enthalpy-coverages: [0.0, 0.2, 0.4, 0.7, 0.9, 1.0],
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1 change: 1 addition & 0 deletions include/cantera/thermo/CoverageDependentSurfPhase.h
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Expand Up @@ -113,6 +113,7 @@ namespace Cantera
* \f$ c^{(a)}_{k,j} \text{ and } c^{(b)}_{k,j} \f$ are user-provided parameters
* that can be given in input mechanism.
*
* Coverage-dependent heat capacity model:
* \f[
* c^{cov}_{p,k}(\theta) =
* \sum_j \left(c^{(a)}_{k,j} \ln\left(\frac{T}{1\text{ K}}\right)
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