rmgpy.kinetics.MultiArrhenius

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

A kinetics model based on a set of (modified) Arrhenius equations, which are summed to obtain the overall rate. The attributes are:

Attribute Description
arrhenius A list of the Arrhenius kinetics
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 kinetics 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.

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.

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 False since, by default, all objects derived from KineticsModel represent pressure-independent kinetics.

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 kinetic rates for a list of cantera Reaction objects Here, ctReaction must be a list rather than a single cantera reaction.

toArrhenius(self, double Tmin=-1, double Tmax=-1) → Arrhenius

Return an Arrhenius instance of the kinetics model

Fit the Arrhenius parameters to a set of rate coefficient data generated from the MultiArrhenius kinetics, over the temperature range Tmin to Tmax, in Kelvin. If Tmin or Tmax are unspecified (or -1) then the MultiArrhenius’s Tmin and Tmax are used. A linear least-squares fit is used, which guarantees that the resulting parameters provide the best possible approximation to the data.

toHTML(self)

Return an HTML rendering.