rmgpy.kinetics.
KineticsData
(Tdata=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. The attributes are:
Attribute | Description |
---|---|
Tdata | An array of temperatures at which rate coefficient values are known |
kdata | An array of rate coefficient values |
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) |
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.
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.
isIdenticalTo
(self, KineticsModel otherKinetics) → bool¶Returns True
if the kdata and Tdata match. Returns False
otherwise.
isPressureDependent
(self) → bool¶Return False
since, by default, all objects derived from KineticsModel
represent pressure-independent kinetics.
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.
setCanteraKinetics
(self, ctReaction, speciesList)¶Sets the kinetics for a cantera reaction object.
toHTML
(self)¶Return an HTML rendering.