rmgpy.kinetics.KineticsData

class rmgpy.kinetics.KineticsData(Tdata=None, kdata=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment='')

A kinetics model based on an array of rate coefficient data vs. temperature. The attributes are:

Attribute Description
Tdata An array of temperatures at which rate coefficient values are known
kdata An array of rate coefficient values
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.

Tdata

An array of temperatures at which rate coefficient values are known.

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.

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 the kdata and Tdata match. Returns False otherwise.

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.

kdata

An array of rate coefficient values.

setCanteraKinetics(self, ctReaction, speciesList)

Sets the kinetics for a cantera reaction object.

toHTML(self)

Return an HTML rendering.