rmgpy.kinetics.PDepKineticsData¶
- class rmgpy.kinetics.PDepKineticsData(Tdata=None, Pdata=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 and pressure. The attributes are:
Attribute
Description
Tdata
An array of temperatures at which rate coefficient values are known
Pdata
An array of pressures at which rate coefficient values are known
kdata
An array of rate coefficient values at each temperature and pressure
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)
- Pdata¶
An array of pressures at which rate coefficient values are known.
- 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¶
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 the kdata and Tdata match. ReturnsFalse
otherwise.
- 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.
- kdata¶
An array of rate coefficient values at each temperature and pressure.
- set_cantera_kinetics(self, ct_reaction, species_list)¶
Sets the kinetics for a cantera reaction object.
- to_html(self)¶
Return an HTML rendering.
- uncertainty¶
rmgpy.kinetics.uncertainties.RateUncertainty
- Type:
uncertainty