Bundle up repeated entries in species.rst

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Jongyoon Bae 2023-03-17 14:46:45 -04:00 committed by Ray Speth
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2 changed files with 37 additions and 61 deletions

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@ -497,72 +497,45 @@ Additional fields:
``coverage-dependencies`` ``coverage-dependencies``
Mapping where keys are the name of species whose coverage affects Mapping where keys are the name of species whose coverage affects
thermodynamic properties of the node owner species. The map values are the thermodynamic properties of the node owner species. The map values are the
dependency parameters including ``model``, ``units``, and model-specific dependency parameters including ``model`` and model-specific parameters.
parameters.
``model`` ``model``
Dependency model that is one of the four: linear, piecewise-linear, Dependency model that is one of the four: ``linear``, ``polynomial``,
polynomial, or interpolative. ``piecewise-linear`` or ``interpolative``.
``enthalpy`` ``enthalpy`` or ``entropy``
Slope of the coverage-dependent enthalpy used in the linear model. Slope of the coverage-dependent enthalpy or entropy used in the ``linear``
model.
``entropy`` ``enthalpy-coefficients`` or ``entropy-coefficients``
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.
``entropy-low``
Slope of the coverage-dependent 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.
``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 Array of polynomial coefficients in order of 1st, 2nd, 3rd, and 4th-order
used in coverage-dependent enthalpy calculation with the polynomial model. used in coverage-dependent enthalpy or entropy calculation with the ``polynomial``
model.
``entropy-coefficients`` ``enthalpy-low`` or ``entropy-low``
Array of polynomial coefficients in order of 1st, 2nd, 3rd, and 4th-order Slope of the coverage-dependent enthalpy or entropy for the lower coverage
used in coverage-dependent entropy calculation with the polynomial model. region used in the ``piecewise-linear`` model.
``enthalpy-coverages`` ``enthalpy-high`` or ``entropy-high``
Slope of the coverage-dependent enthalpy or entropy for the higher coverage
region used in the ``piecewise-linear`` model.
``enthalpy-change`` or ``entropy-change``
Coverage that separates the lower and higher coverage regions of the
coverage-dependent enthalpy or entropy used in the ``piecewise-linear`` model.
``enthalpy-coverages`` or ``entropy-coverages``
Array of discrete coverage values used in coverage-dependent enthalpy Array of discrete coverage values used in coverage-dependent enthalpy
calculation with the interpolative model. or entropy used in the ``interpolative`` model.
``enthalpies`` ``enthalpies`` or ``entropies``
Array of discrete enthalpy values corresponding to the coverages in Array of discrete enthalpy or entropy values corresponding to the coverages
``enthalpy-coverages``. in ``enthalpy-coverages`` or ``entropy-coverages``, respectively, used in the
``interpolative`` model.
``entropy-coverages`` ``heat-capacity-a`` or ``heat-capacity-b``
Array of discrete coverage values used in coverage-dependent entropy Coefficient :math:`c^{(a)}` or :math:`c^{(b)}` used in the coverage-dependent
calculation with the interpolative model. ``heat capacity`` 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.
Example:: Example::
@ -570,15 +543,17 @@ Example::
OC_Pt: {model: linear, OC_Pt: {model: linear,
units: {energy: eV, quantity: molec}, units: {energy: eV, quantity: molec},
enthalpy: 0.48, entropy: -0.031} 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, C_Pt: {model: polynomial,
units: {energy: J, quantity: mol}, units: {energy: J, quantity: mol},
enthalpy-coefficients: [0.0, -3.86e4, 0.0, 4.2e5], enthalpy-coefficients: [0.0, -3.86e4, 0.0, 4.2e5],
entropy-coefficients: [0.8e3, 0.0, -1.26e4, 0.0]} 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, O_Pt: {model: interpolative,
units: {energy: kcal, quantity: mol}, units: {energy: kcal, quantity: mol},
enthalpy-coverages: [0.0, 0.2, 0.4, 0.7, 0.9, 1.0], enthalpy-coverages: [0.0, 0.2, 0.4, 0.7, 0.9, 1.0],

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@ -113,6 +113,7 @@ namespace Cantera
* \f$ c^{(a)}_{k,j} \text{ and } c^{(b)}_{k,j} \f$ are user-provided parameters * \f$ c^{(a)}_{k,j} \text{ and } c^{(b)}_{k,j} \f$ are user-provided parameters
* that can be given in input mechanism. * that can be given in input mechanism.
* *
* Coverage-dependent heat capacity model:
* \f[ * \f[
* c^{cov}_{p,k}(\theta) = * c^{cov}_{p,k}(\theta) =
* \sum_j \left(c^{(a)}_{k,j} \ln\left(\frac{T}{1\text{ K}}\right) * \sum_j \left(c^{(a)}_{k,j} \ln\left(\frac{T}{1\text{ K}}\right)