rmgpy.kinetics.MultiPDepArrhenius¶
- class rmgpy.kinetics.MultiPDepArrhenius(arrhenius=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment='')¶
A kinetic model of a phenomenological rate coefficient \(k(T,P)\) where sets of Arrhenius kinetics are stored at a variety of pressures and interpolated between on a logarithmic scale. The attributes are:
Attribute
Description
arrhenius
A list of the
PDepArrhenius
kinetics at each temperatureTmin
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 kinetic 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.
- efficiencies¶
dict
- Type:
efficiencies
- get_cantera_efficiencies(self, species_list)¶
Returns a dictionary containing the collider efficiencies for this PDepKineticsModel object suitable for setting the efficiencies in the following cantera reaction objects: ThreeBodyReaction, FalloffReaction,`ChemicallyActivatedReaction`
- get_effective_collider_efficiencies(self, list species) ndarray ¶
Return the effective collider efficiencies for all species in the form of a numpy array. This function helps assist rapid effective pressure calculations in the solver.
- get_effective_pressure(self, double P, list species, ndarray fractions) double ¶
Return the effective pressure in Pa for a system at a given pressure P in Pa composed of the given list of species (Species or Molecule objects) with the given fractions.
- 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 and pressure P in Pa.
- highPlimit¶
rmgpy.kinetics.model.KineticsModel
- Type:
highPlimit
- 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
True
since all objects derived from PDepKineticsModel represent pressure-dependent kinetics.
- is_pressure_valid(self, double P) bool ¶
Return
True
if the pressure P in Pa is within the valid pressure range of the kinetic data, orFalse
if not. If the minimum and maximum pressure are not defined,True
is returned.
- 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 PLOG kinetics for multiple cantera Reaction objects, provided in a list. ct_reaction is a list of cantera reaction objects.
- to_html(self)¶
Return an HTML rendering.
- uncertainty¶
rmgpy.kinetics.uncertainties.RateUncertainty
- Type:
uncertainty