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

comment: str

discrepancy(self, KineticsModel otherKinetics) → double

Returns some measure of the discrepancy based on two different reaction models.

efficiencies

efficiencies: dict

getCanteraEfficiencies(self, speciesList)

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`

getEffectiveColliderEfficiencies(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.

getEffectivePressure(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.

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 and pressure P in Pa.

highPlimit

highPlimit: rmgpy.kinetics.model.KineticsModel

isIdenticalTo(self, KineticsModel otherKinetics) → bool

Returns True if the kdata and Tdata match. Returns False otherwise.

isPressureDependent(self) → bool

Return True since all objects derived from PDepKineticsModel represent pressure-dependent kinetics.

isPressureValid(self, double P) → bool

Return True if the pressure P in Pa is within the valid pressure range of the kinetic data, or False if not. If the minimum and maximum pressure are not defined, True is returned.

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.

kdata

An array of rate coefficient values at each temperature and pressure.

setCanteraKinetics(self, ctReaction, speciesList)

Sets the kinetics for a cantera reaction object.

toHTML(self)

Return an HTML rendering.