rmgpy.kinetics.PDepArrhenius¶
- class rmgpy.kinetics.PDepArrhenius(pressures=None, arrhenius=None, highPlimit=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment='')¶
A kinetic model of a phenomenological rate coefficient \(k(T,P)\) where a set of Arrhenius kinetics are stored at a variety of pressures and interpolated between on a logarithmic scale. The attributes are:
Attribute
Description
pressures
The list of pressures
arrhenius
The list of
Arrhenius
objects at each pressureTmin
The minimum temperature in K at which the model is valid, or zero if unknown or undefined
Tmax
The maximum temperature in K at which the model is valid, or zero if unknown or undefined
Pmin
The minimum pressure in bar at which the model is valid, or zero if unknown or undefined
Pmax
The maximum pressure in bar at which the model is valid, or zero if unknown or undefined
efficiencies
A dict associating chemical species with associated efficiencies
order
The reaction order (1 = first, 2 = second, etc.)
comment
Information about the model (e.g. its source)
The pressure-dependent Arrhenius formulation is sometimes used to extend the Arrhenius expression to handle pressure-dependent kinetics. The formulation simply parameterizes \(A\), \(n\), and \(E_\mathrm{a}\) to be dependent on pressure:
\[k(T,P) = A(P) \left( \frac{T}{T_0} \right)^{n(P)} \exp \left( -\frac{E_\mathrm{a}(P)}{RT} \right)\]Although this suggests some physical insight, the \(k(T,P)\) data is often highly complex and non-Arrhenius, limiting the usefulness of this formulation to simple systems.
- 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.
- 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.
- arrhenius¶
list
- Type:
arrhenius
- change_rate(self, double factor)¶
Changes kinetics rate by a multiple
factor
.
- comment¶
unicode
- Type:
comment
- discrepancy(self, KineticsModel other_kinetics) double ¶
Returns some measure of the discrepancy based on two different reaction models.
- efficiencies¶
dict
- Type:
efficiencies
- fit_to_data(self, ndarray Tlist, ndarray Plist, ndarray K, unicode kunits, double T0=1)¶
Fit the pressure-dependent Arrhenius model to a matrix of rate coefficient data K with units of kunits corresponding to a set of temperatures Tlist in K and pressures Plist in Pa. An Arrhenius model is fit cpdef change_rate(self, double factor)at each pressure.
- get_cantera_efficiencies(self, species_list)¶
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`
- get_effective_collider_efficiencies(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.
- get_effective_pressure(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.
- get_rate_coefficient(self, double T, double P=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¶
rmgpy.kinetics.model.KineticsModel
- Type:
highPlimit
- is_identical_to(self, KineticsModel other_kinetics) bool ¶
Returns
True
if kinetics matches that of another kinetics model. Each duplicate reaction must be matched and equal to that in the other PDepArrhenius model in the same order. Otherwise returnsFalse
- is_pressure_dependent(self) bool ¶
Return
True
since all objects derived from PDepKineticsModel represent pressure-dependent kinetics.
- is_pressure_valid(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.
- 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.
- pressures¶
The list of pressures.
- set_cantera_kinetics(self, ct_reaction, species_list)¶
Sets a Cantera PlogReaction()’s rates attribute with A list of tuples containing [(pressure in Pa, cantera arrhenius object), (..)]
- to_html(self)¶
Return an HTML rendering.
- uncertainty¶
rmgpy.kinetics.uncertainties.RateUncertainty
- Type:
uncertainty