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

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 returns False

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, or False 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.

solute

object

Type:

solute

to_arrhenius(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.

to_html(self)

Return an HTML rendering.

uncertainty

rmgpy.kinetics.uncertainties.RateUncertainty

Type:

uncertainty