rmgpy.kinetics.KineticsData¶
- class 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¶
unicode
- Type:
comment
- discrepancy(self, KineticsModel other_kinetics) double ¶
Returns some measure of the discrepancy based on two different reaction models.
- 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.
- is_identical_to(self, KineticsModel other_kinetics) bool ¶
Returns
True
if the kdata and Tdata match. ReturnsFalse
otherwise.
- is_pressure_dependent(self) bool ¶
Return
False
since, by default, all objects derived from KineticsModel represent pressure-independent kinetics.
- 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.
- 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