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. ReturnsFalse
otherwise.

isPressureDependent
(self) → bool¶ Return
True
since all objects derived from PDepKineticsModel represent pressuredependent kinetics.

isPressureValid
(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.

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, 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.

setCanteraKinetics
(self, ctReaction, speciesList)¶ Sets the kinetics for a cantera reaction object.

toHTML
(self)¶ Return an HTML rendering.
