diff --git a/doc/sphinx/yaml/species.rst b/doc/sphinx/yaml/species.rst index 340bd8ac62..278392ba6e 100644 --- a/doc/sphinx/yaml/species.rst +++ b/doc/sphinx/yaml/species.rst @@ -497,72 +497,45 @@ 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:: @@ -570,15 +543,17 @@ Example:: 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], diff --git a/include/cantera/thermo/CoverageDependentSurfPhase.h b/include/cantera/thermo/CoverageDependentSurfPhase.h index 44dc294754..1895029498 100644 --- a/include/cantera/thermo/CoverageDependentSurfPhase.h +++ b/include/cantera/thermo/CoverageDependentSurfPhase.h @@ -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)