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.