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 temperatureTmin 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 returnsFalse

isPressureDependent
(self) → bool¶ Return
True
since all objects derived from PDepKineticsModel represent pressuredependent kinetics.

isPressureValid
(self, double P) → bool¶ Return
True
if the pressure P in Pa is within the valid pressure range of the kinetic data, orFalse
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, orFalse
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.
