rmgpy.kinetics.
ThirdBody
(arrheniusLow=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, efficiencies=None, comment='')¶A kinetic model of a phenomenological rate coefficient \(k(T, P)\) using third-body kinetics. The attributes are:
Attribute | Description |
---|---|
arrheniusLow | The Arrhenius kinetics at the low-pressure limit |
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 |
efficiencies | A dict associating chemical species with associated efficiencies |
comment | Information about the model (e.g. its source) |
Third-body kinetics simply introduce an inert third body to the rate expression:
Above, \([\mathrm{M}] \approx P/RT\) is the concentration of the bath gas. This formulation is equivalent to stating that the kinetics are always in the low-pressure limit.
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.
arrheniusLow
¶arrheniusLow: rmgpy.kinetics.arrhenius.Arrhenius
changeRate
(self, double factor)¶Changes kinetics rate by a multiple factor
.
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 value of the rate coefficient \(k(T)\) in units of m^3,
mol, and s at the specified temperature T in K and pressure P in
Pa. If you wish to consider collision efficiencies, then you should
first use getEffectivePressure()
to compute the effective
pressure, and pass that value as the pressure to this method.
highPlimit
¶highPlimit: rmgpy.kinetics.model.KineticsModel
isIdenticalTo
(self, KineticsModel otherKinetics) → bool¶Checks to see if kinetics matches that of other kinetics and returns True
if coeffs, kunits, Tmin,
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.
setCanteraKinetics
(self, ctReaction, speciesList)¶Sets the kinetics and efficiencies for a cantera ThreeBodyReaction object
toHTML
(self)¶Return an HTML rendering.