Species#

The fields of a species entry are:

name

String identifier used for the species. Required.

composition

Mapping that specifies the elemental composition of the species, for example, {C: 1, H: 4}. Required.

thermo

Mapping containing the reference state thermodynamic model specification and parameters. See Species thermo models.

equation-of-state

A mapping or list of mappings. Each mapping contains an equation of state model specification for the species, any parameters for that model, and any parameters for interactions with other species. See Species equation of state models.

critical-parameters

Mapping containing parameters related to the critical state of a species. Used in models that incorporate “real gas” effects, such as Redlich-Kwong. See Species critical state parameters.

transport

Mapping containing the species transport model specification and parameters. See Species transport models.

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 described here.

sites

The number of sites occupied by a surface or edge species. Default is 1.

Debye-Huckel

Additional model parameters used in the Debye-Hückel model. See Debye-Huckel for more information.

Species thermo models#

Fields of a species thermo entry used by all models are:

model

String specifying the model to be used. Required. Supported model strings are:

reference-pressure

The reference pressure at which the given thermodynamic properties apply. Defaults to 1 atm.

NASA 7-coefficient polynomials#

The polynomial form described here, given for one or two temperature regions. Additional fields of a NASA7 thermo entry are:

temperature-ranges

A list giving the temperature intervals on which the polynomials are valid. For one temperature region, this list contains the minimum and maximum temperatures for the polynomial. For two temperature regions, this list contains the minimum, intermediate, and maximum temperatures.

data

A list with one item per temperature region, where that item is a 7 item list of polynomial coefficients. The temperature regions are arranged in ascending order. Note that this is different from the standard CHEMKIN formulation that uses two temperature regions listed in descending order.

Example:

thermo:
  model: NASA7
  temperature-ranges: [300.0, 1000.0, 5000.0]
  data:
  - [3.298677, 0.0014082404, -3.963222e-06, 5.641515e-09,
    -2.444854e-12, -1020.8999, 3.950372]
  - [2.92664, 0.0014879768, -5.68476e-07, 1.0097038e-10,
    -6.753351e-15, -922.7977, 5.980528]

NASA 9-coefficient polynomials#

The polynomial form described here, given for any number of temperature regions. Additional fields of a NASA9 thermo entry are:

temperature-ranges

A list giving the temperature intervals on which the polynomials are valid. This list contains the minimum temperature, the intermediate temperatures between each set pair of regions, and the maximum temperature.

data

A list with one item per temperature region, where that item is a 9 item list of polynomial coefficients. The temperature regions are arranged in ascending order.

Example:

thermo:
  model: NASA9
  temperature-ranges: [200.00, 1000.00, 6000.0, 20000]
  reference-pressure: 1 bar
  data:
  - [2.210371497E+04, -3.818461820E+02, 6.082738360E+00, -8.530914410E-03,
     1.384646189E-05, -9.625793620E-09, 2.519705809E-12, 7.108460860E+02,
     -1.076003744E+01]
  - [5.877124060E+05, -2.239249073E+03, 6.066949220E+00, -6.139685500E-04,
     1.491806679E-07,  -1.923105485E-11, 1.061954386E-15, 1.283210415E+04,
     -1.586640027E+01]
  - [8.310139160E+08, -6.420733540E+05, 2.020264635E+02, -3.065092046E-02,
     2.486903333E-06, -9.705954110E-11, 1.437538881E-15, 4.938707040E+06,
     -1.672099740E+03]

Shomate polynomials#

The polynomial form described here, given for one or two temperature regions. Additional fields of a Shomate thermo entry are:

temperature-ranges

A list giving the temperature intervals on which the polynomials are valid. For one temperature region, this list contains the minimum and maximum temperatures for the polynomial. For two temperature regions, this list contains the minimum, intermediate, and maximum temperatures.

data

A list with one item per temperature region, where that item is a 7 item list of polynomial coefficients. The temperature regions are arranged in ascending order.

Example:

thermo:
  model: Shomate
  temperature-ranges: [298, 1300, 6000]
  reference-pressure: 1 bar
  data:
  - [25.56759, 6.096130, 4.054656, -2.671301, 0.131021,
    -118.0089, 227.3665]
  - [35.15070, 1.300095, -0.205921, 0.013550, -3.282780,
    -127.8375, 231.7120]

Constant heat capacity#

The constant heat capacity model described here. Additional fields of a constant-cp thermo entry are:

T0

The reference temperature. Defaults to 298.15 K.

h0

The molar enthalpy at the reference temperature. Defaults to 0.0.

s0

The molar entropy at the reference temperature. Defaults to 0.0.

cp0

The heat capacity at constant pressure. Defaults to 0.0.

T-min

The minimum temperature at which this thermo data should be used. Defaults to 0.0.

T-max

The maximum temperature at which this thermo data should be used. Defaults to infinity.

Example:

thermo:
  model: constant-cp
  T0: 1000 K
  h0: 9.22 kcal/mol
  s0: -3.02 cal/mol/K
  cp0: 5.95 cal/mol/K

Piecewise Gibbs#

A model based on piecewise interpolation of the Gibbs free energy as described here. Additional fields of a piecewise-Gibbs entry are:

h0

The molar enthalpy at the reference temperature of 298.15 K. Defaults to 0.0.

dimensionless

A boolean flag indicating whether the values of the Gibbs free energy are given in a dimensionless form, that is, divided by \(RT\). Defaults to false.

data

A mapping of temperatures to values of the Gibbs free energy. The Gibbs free energy can be either in molar units (if dimensionless is false) or nondimensionalized by the corresponding temperature (if dimensionless is true). A value must be provided at \(T^\circ = 298.15\) K.

T-min

The minimum temperature at which this thermo data should be used. Defaults to 0.0.

T-max

The maximum temperature at which this thermo data should be used. Defaults to infinity.

Example:

thermo:
  model: piecewise-Gibbs
  h0: -230.015 kJ/mol
  dimensionless: true
  data: {298.15: -91.50963, 333.15: -85.0}

Species critical state parameters#

critical-temperature

The critical temperature of the species [K]

critical-pressure

The critical pressure of the species [Pa]

acentric-factor

Pitzer’s acentric factor \(omega\) [-]

Species equation of state models#

model

String specifying the model to be used. Required. Supported model strings are:

Constant volume#

A constant volume model as described here.

Any one of the following may be specified:

molar-volume

The molar volume of the species.

molar-density

The molar density of the species.

density

The mass density of the species.

Example:

equation-of-state:
  model: constant-volume
  molar-volume: 1.3 cm^3/mol

Density temperature polynomial#

A model in which the density varies with temperature as described here.

Additional fields:

data

Vector of 4 coefficients for a cubic polynomial in temperature

Example:

equation-of-state:
  model: density-temperature-polynomial
  units: {mass: g, length: cm}
  data: [0.536504, -1.04279e-4, 3.84825e-9, -5.2853e-12]

HKFT#

The Helgeson-Kirkham-Flowers-Tanger model for aqueous species as described here.

Additional fields:

h0

Enthalpy of formation at the reference temperature and pressure

s0

Entropy of formation at the reference temperature and pressure

a

4-element vector containing the coefficients \(a_1, \ldots , a_4\)

c

2-element vector containing the coefficients \(c_1\) and \(c_2\)

omega

The \(\omega\) parameter at the reference temperature and pressure

Example:

equation-of-state:
  model: HKFT
  h0: -57433. cal/gmol
  s0: 13.96 cal/gmol/K
  a: [0.1839 cal/gmol/bar, -228.5 cal/gmol,
     3.256 cal*K/gmol/bar, -27260. cal*K/gmol]
  c: [18.18 cal/gmol/K, -29810. cal*K/gmol]
  omega: 33060 cal/gmol

Liquid Water IAPWS95#

A detailed equation of state for liquid water as described here.

Molar volume temperature polynomial#

A model in which the molar volume varies with temperature as described here.

Additional fields:

data

Vector of 4 coefficients for a cubic polynomial in temperature

Peng-Robinson#

A model where species follow the Peng-Robinson real gas equation of state as described here.

Additional fields:

a

Pure-species a coefficient [Pa*m^6/kmol^2]

b

Pure-species b coefficient [m^3/kmol]

acentric-factor

Pitzer’s acentric factor [-]

binary-a

Optional mapping where the keys are species names and the values are the a coefficients for binary interactions between the two species.

Example:

equation-of-state:
  model: Peng-Robinson
  units: {length: cm, quantity: mol}
  a: 5.998873E+11
  b: 18.9714
  acentric-factor: 0.344
  binary-a:
    H2: 4 bar*cm^6/mol^2
    CO2: 7.897e7 bar*cm^6/mol^2

Redlich-Kwong#

A model where species follow the Redlich-Kwong real gas equation of state as described here.

Additional fields:

a

Pure-species a coefficient. Scalar or list of two values for a temperature-dependent expression.

b

Pure-species b coefficient.

binary-a

Mapping where the keys are species and the values are the a coefficients for binary interactions between the two species.

Species transport models#

model

String specifying the model type. The only model that is specifically handled is gas.

Gas transport#

Species transport properties are a rare exception to Cantera’s use of SI units, and use the units in which these properties are customarily reported. No conversions are supported.

The additional fields of a gas transport entry are:

geometry

A string specifying the geometry of the molecule. One of atom, linear, or nonlinear.

diameter

The Lennard-Jones collision diameter [Å]

well-depth

The Lennard-Jones well depth [K]

dipole

The permanent dipole moment [Debye]. Default 0.0.

polarizability

The dipole polarizability [Å^3]. Default 0.0.

rotational-relaxation

The rotational relaxation collision number at 298 K [-]. Default 0.0.

acentric-factor

Pitzer’s acentric factor [-]. Default 0.0. This value may also be specified as part of the critical-parameters field, in which case the value provided there supersedes this one.

dispersion-coefficient

The dispersion coefficient, normalized by \(e^2\) [Å^5]. Default 0.0.

quadrupole-polarizability

The quadrupole polarizability [Å^5]. Default 0.0.

Example:

transport:
  model: gas
  geometry: linear
  well-depth: 107.4
  diameter: 3.458
  polarizability: 1.6
  rotational-relaxation: 3.8

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 coverage-dependent-surface phase model. Full details are described here.

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 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)

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)

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 \(c^{(a)}\) used in the coverage-dependent heat capacity model.

heat-capacity-b

Coefficient \(c^{(b)}\) used in the coverage-dependent heat capacity 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)

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)