mirror of
https://github.com/Cantera/cantera.git
synced 2025-02-25 18:55:29 -06:00
[docs] Clarify coverage-dependent surface species docs
Co-authored-by: Ray Speth <speth@mit.edu>
This commit is contained in:
Ingmar Schoegl
parent
52309ee8b5
commit
e00c23ffc3
@ -265,7 +265,7 @@ entropy, and heat capacity of each species may depend on its coverage and the
|
||||
coverage of other species in the phase.
|
||||
Full details are :ct:`described here <CoverageDependentSurfPhase>`.
|
||||
The majority of coverage dependency parameters are provided in the species entry as
|
||||
:ref:`described here <sec-yaml-coverage-dependent-surface-species>`.
|
||||
:ref:`described here <sec-yaml-species-coverage>`.
|
||||
|
||||
Additional fields:
|
||||
|
||||
|
||||
@ -36,6 +36,12 @@ The fields of a ``species`` entry are:
|
||||
Mapping containing the species transport model specification and
|
||||
parameters. See :ref:`sec-yaml-species-transport`.
|
||||
|
||||
``coverage-dependencies``
|
||||
Mapping where keys are the names of other species whose coverages affects
|
||||
thermodynamic properties of this species. The map values are the dependency entries
|
||||
including ``model`` and model-specific parameters as :ref:`described here
|
||||
<sec-yaml-species-coverage>`.
|
||||
|
||||
``sites``
|
||||
The number of sites occupied by a surface or edge species. Default is 1.
|
||||
|
||||
@ -135,6 +141,7 @@ Example::
|
||||
2.486903333E-06, -9.705954110E-11, 1.437538881E-15, 4.938707040E+06,
|
||||
-1.672099740E+03]
|
||||
|
||||
|
||||
.. _sec-yaml-shomate:
|
||||
|
||||
Shomate polynomials
|
||||
@ -205,6 +212,7 @@ Example::
|
||||
s0: -3.02 cal/mol/K
|
||||
cp0: 5.95 cal/mol/K
|
||||
|
||||
|
||||
.. _sec-yaml-piecewise-gibbs:
|
||||
|
||||
Piecewise Gibbs
|
||||
@ -423,6 +431,7 @@ Additional fields:
|
||||
``data``
|
||||
Vector of 4 coefficients for a cubic polynomial in temperature
|
||||
|
||||
|
||||
.. _sec-yaml-eos-peng-robinson:
|
||||
|
||||
Peng-Robinson
|
||||
@ -481,98 +490,6 @@ Additional fields:
|
||||
coefficients for binary interactions between the two species.
|
||||
|
||||
|
||||
.. _sec-yaml-coverage-dependent-surface-species:
|
||||
|
||||
Coverage-dependent Surface
|
||||
--------------------------
|
||||
|
||||
A model where species thermodynamic properties are calculated as a function
|
||||
coverage as :ct:`described here <CoverageDependentSurfPhase>`.
|
||||
|
||||
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 entries including ``model``, model-specific parameters,
|
||||
``heat-capacity-a``, and ``heat-capacity-b`` that correspond
|
||||
to an individual dependency between the node-owner species and keyed species.
|
||||
|
||||
``model``
|
||||
Dependency model for coverage-dependent enthalpy or entropy. It should be
|
||||
one of the four: ``linear``, ``polynomial``, ``piecewise-linear``
|
||||
or ``interpolative``. The ``model`` and model-specific parameters are grouped
|
||||
as follow.
|
||||
|
||||
``linear``: ``enthalpy``, ``entropy``
|
||||
|
||||
``polynomial``: ``enthalpy-coefficients``, ``entropy-coefficients``
|
||||
|
||||
``piecewise-linear``: ``enthalpy-low``, ``enthalpy-high``, ``enthalpy-change``,
|
||||
``entropy-low``, ``entropy-high``, ``entropy-change``
|
||||
|
||||
``interpolative``: ``enthalpy-coverages``, ``enthalpies``, ``entropy-coverages``,
|
||||
``entropies``
|
||||
|
||||
``enthalpy`` or ``entropy``
|
||||
Slope of the coverage-dependent enthalpy or entropy used in the ``linear``
|
||||
model.
|
||||
|
||||
``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.
|
||||
|
||||
``enthalpy-low`` or ``entropy-low``
|
||||
Slope of the coverage-dependent enthalpy or entropy for the lower 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.
|
||||
|
||||
``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
|
||||
or entropy used in the ``interpolative`` model.
|
||||
|
||||
``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.
|
||||
|
||||
``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}
|
||||
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],
|
||||
enthalpies: [0.0, 0.5, 1.0, 2.7, 3.5, 4.0],
|
||||
entropy-coverages: [0.0, 0.5, 1.0],
|
||||
entropies: [0.0, -0.7, -2.0]}
|
||||
|
||||
|
||||
.. _sec-yaml-species-transport:
|
||||
|
||||
Species transport models
|
||||
@ -630,3 +547,152 @@ Example::
|
||||
diameter: 3.458
|
||||
polarizability: 1.6
|
||||
rotational-relaxation: 3.8
|
||||
|
||||
|
||||
.. _sec-yaml-species-coverage:
|
||||
|
||||
Species coverage dependencies
|
||||
=============================
|
||||
|
||||
The coverage-dependent surface species formulation calculates coverage-dependent
|
||||
correction factors to the ideal surface phase properties. Used in conjunction with the
|
||||
:ref:`coverage-dependent-surface <sec-yaml-coverage-dependent-surface>` phase model.
|
||||
Full details are :ct:`described here <CoverageDependentSurfPhase>`.
|
||||
|
||||
Fields of a species ``coverage-dependencies`` map entry used by all models are:
|
||||
|
||||
``model``
|
||||
String specifying the model to be used. Required. Supported model strings are:
|
||||
|
||||
- ``linear`` (:ref:`details <sec-yaml-species-coverage-linear>`)
|
||||
- ``polynomial`` (:ref:`details <sec-yaml-species-coverage-polynomial>`)
|
||||
- ``piecewise-linear`` (:ref:`details <sec-yaml-species-coverage-piecewise-linear>`)
|
||||
- ``interpolative`` (:ref:`details <sec-yaml-species-coverage-interpolative>`)
|
||||
|
||||
|
||||
.. _sec-yaml-species-coverage-linear:
|
||||
|
||||
Linear dependency model
|
||||
-----------------------
|
||||
|
||||
``enthalpy``
|
||||
Slope of the coverage-dependent enthalpy.
|
||||
|
||||
``entropy``
|
||||
Slope of the coverage-dependent entropy.
|
||||
|
||||
Example::
|
||||
|
||||
coverage-dependencies:
|
||||
O_Pt:
|
||||
model: linear
|
||||
units: {energy: eV, quantity: molec}
|
||||
enthalpy: 0.48
|
||||
entropy: -0.031
|
||||
# + other entries (optional)
|
||||
|
||||
|
||||
.. _sec-yaml-species-coverage-polynomial:
|
||||
|
||||
Polynomial dependency model
|
||||
---------------------------
|
||||
|
||||
``enthalpy-coefficients``
|
||||
Array of polynomial coefficients in order of 1st, 2nd, 3rd, and
|
||||
4th-order used in coverage-dependent enthalpy calculation.
|
||||
|
||||
``entropy-coefficients``
|
||||
Array of polynomial coefficients in order of 1st, 2nd, 3rd, and
|
||||
4th-order used in coverage-dependent entropy calculation.
|
||||
|
||||
Example::
|
||||
|
||||
coverage-dependencies:
|
||||
OC_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]
|
||||
# + other entries (optional)
|
||||
|
||||
|
||||
.. _sec-yaml-species-coverage-piecewise-linear:
|
||||
|
||||
Piecewise-linear dependency model
|
||||
---------------------------------
|
||||
|
||||
``enthalpy-low``
|
||||
Slope of the coverage-dependent enthalpy for the lower coverage region.
|
||||
|
||||
``entropy-low``
|
||||
Slope of the coverage-dependent entropy for the lower coverage region.
|
||||
|
||||
``enthalpy-high``
|
||||
Slope of the coverage-dependent enthalpy for the higher coverage region.
|
||||
|
||||
``entropy-high``
|
||||
Slope of the coverage-dependent entropy for the higher coverage region.
|
||||
|
||||
``enthalpy-change``
|
||||
Coverage that separates the lower and higher coverage regions of the
|
||||
coverage-dependent enthalpy.
|
||||
|
||||
``entropy-change``
|
||||
Coverage that separates the lower and higher coverage regions of the
|
||||
coverage-dependent entropy.
|
||||
|
||||
``heat-capacity-a``
|
||||
Coefficient :math:`c^{(a)}` used in the
|
||||
:ct:`coverage-dependent heat capacity <HeatCapacityDependency>` model.
|
||||
|
||||
``heat-capacity-b``
|
||||
Coefficient :math:`c^{(b)}` used in the
|
||||
:ct:`coverage-dependent heat capacity <HeatCapacityDependency>` model.
|
||||
|
||||
Example::
|
||||
|
||||
coverage-dependencies:
|
||||
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
|
||||
# + other entries (optional)
|
||||
|
||||
|
||||
.. _sec-yaml-species-coverage-interpolative:
|
||||
|
||||
Interpolative dependency model
|
||||
------------------------------
|
||||
|
||||
``enthalpy-coverages``
|
||||
Array of discrete coverage values used in coverage-dependent enthalpy.
|
||||
|
||||
``entropy-coverages``
|
||||
Array of discrete coverage values used in coverage-dependent entropy.
|
||||
|
||||
``enthalpies``
|
||||
Array of discrete enthalpy values corresponding to the
|
||||
coverages in ``enthalpy-coverages``.
|
||||
|
||||
``entropies``
|
||||
Array of discrete entropy values corresponding to the
|
||||
coverages in ``entropy-coverages``.
|
||||
|
||||
Example::
|
||||
|
||||
coverage-dependencies:
|
||||
C_Pt:
|
||||
model: interpolative
|
||||
units: {energy: kcal, quantity: mol}
|
||||
enthalpy-coverages: [0.0, 0.2, 0.4, 0.7, 0.9, 1.0]
|
||||
entropy-coverages: [0.0, 0.5, 1.0]
|
||||
enthalpies: [0.0, 0.5, 1.0, 2.7, 3.5, 4.0]
|
||||
entropies: [0.0, -0.7, -2.0]
|
||||
# + other entries (optional)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user