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
kineticsTmin
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¶
list
- Type:
arrhenius
- change_rate(self, double factor)¶
Change kinetics rate by a multiple
factor
.
- comment¶
unicode
- Type:
comment
- discrepancy(self, KineticsModel other_kinetics) double ¶
Returns some measure of the discrepancy based on two different reaction models.
- get_rate_coefficient(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.
- is_identical_to(self, KineticsModel other_kinetics) 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
- is_pressure_dependent(self) bool ¶
Return
False
since, by default, all objects derived from KineticsModel represent pressure-independent kinetics.
- is_similar_to(self, KineticsModel other_kinetics) 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.
- is_temperature_valid(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.
- set_cantera_kinetics(self, ct_reaction, species_list)¶
Sets the kinetic rates for a list of cantera Reaction objects Here, ct_reaction must be a list rather than a single cantera reaction.
- to_arrhenius(self, double Tmin=-1, double Tmax=-1) Arrhenius ¶
Return an
Arrhenius
instance of the kinetics modelFit 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.
- to_html(self)¶
Return an HTML rendering.
- uncertainty¶
rmgpy.kinetics.uncertainties.RateUncertainty
- Type:
uncertainty