rmgpy.kinetics.MultiPDepArrhenius

class rmgpy.kinetics.MultiPDepArrhenius(arrhenius=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment='')

A kinetic model of a phenomenological rate coefficient \(k(T,P)\) where sets of Arrhenius kinetics are stored at a variety of pressures and interpolated between on a logarithmic scale. The attributes are:

Attribute Description
arrhenius A list of the PDepArrhenius kinetics at each temperature
Tmin The minimum temperature at which the model is valid, or zero if unknown or undefined
Tmax The maximum temperature at which the model is valid, or zero if unknown or undefined
Pmin The minimum pressure at which the model is valid, or zero if unknown or undefined
Pmax The maximum pressure at which the model is valid, or zero if unknown or undefined
comment Information about the model (e.g. its source)
Pmax

The maximum pressure at which the model is valid, or None if not defined.

Pmin

The minimum pressure at which the model is valid, or None if not defined.

Tmax

The maximum temperature at which the model is valid, or None if not defined.

Tmin

The minimum temperature at which the model is valid, or None if not defined.

arrhenius

arrhenius: list

changeRate(self, double factor)

Change kinetic rate by a multiple factor.

comment

comment: str

discrepancy(self, KineticsModel otherKinetics) → double

Returns some measure of the discrepancy based on two different reaction models.

efficiencies

efficiencies: dict

getCanteraEfficiencies(self, speciesList)

Returns a dictionary containing the collider efficiencies for this PDepKineticsModel object suitable for setting the efficiencies in the following cantera reaction objects: ThreeBodyReaction, FalloffReaction,`ChemicallyActivatedReaction`

getEffectiveColliderEfficiencies(self, list species) → ndarray

Return the effective collider efficiencies for all species in the form of a numpy array. This function helps assist rapid effective pressure calculations in the solver.

getEffectivePressure(self, double P, list species, ndarray fractions) → double

Return the effective pressure in Pa for a system at a given pressure P in Pa composed of the given list of species (Species or Molecule objects) with the given fractions.

getRateCoefficient(self, double T, double P=0.0) → double

Return the rate coefficient in the appropriate combination of m^3, mol, and s at temperature T in K and pressure P in Pa.

highPlimit

highPlimit: rmgpy.kinetics.model.KineticsModel

isIdenticalTo(self, KineticsModel otherKinetics) → bool

Returns True if kinetics matches that of another kinetics model. Each duplicate reaction must be matched and equal to that in the other MultiArrhenius model in the same order. Otherwise returns False

isPressureDependent(self) → bool

Return True since all objects derived from PDepKineticsModel represent pressure-dependent kinetics.

isPressureValid(self, double P) → bool

Return True if the pressure P in Pa is within the valid pressure range of the kinetic data, or False if not. If the minimum and maximum pressure are not defined, True is returned.

isSimilarTo(self, KineticsModel otherKinetics) → bool

Returns True if rates of reaction at temperatures 500,1000,1500,2000 K and 1 and 10 bar are within +/ .5 for log(k), in other words, within a factor of 3.

isTemperatureValid(self, double T) → bool

Return True if the temperature T in K is within the valid temperature range of the kinetic data, or False if not. If the minimum and maximum temperature are not defined, True is returned.

setCanteraKinetics(self, ctReaction, speciesList)

Sets the PLOG kinetics for multiple cantera Reaction objects, provided in a list. ctReaction is a list of cantera reaction objects.

toHTML(self)

Return an HTML rendering.