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.