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[ck2cti] Separate falloff functions from falloff reaction type

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This is in preparation for adding support for chemically activated reactions,
which also use these falloff functions.
This commit is contained in:
Ray Speth 2013-07-06 21:44:07 +00:00
parent da95339706
commit 27902b32e0
1 changed files with 31 additions and 97 deletions
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128
interfaces/python/ck2cti.py
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@ -571,7 +571,7 @@ class ThirdBody(KineticsModel):
return '\n'.join(lines)
class Lindemann(ThirdBody):
class Falloff(ThirdBody):
"""
A kinetic model of a phenomenological rate coefficient k(T, P) using the
expression
@ -591,9 +591,10 @@ class Lindemann(ThirdBody):
and :math:`[\\ce{M}] \\approx P/RT` is the concentration of the
bath gas. The Arrhenius expressions :math:`k_0(T)` and :math:`k_\\infty(T)`
represent the low-pressure and high-pressure limit kinetics, respectively.
The former is necessarily one reaction order higher than the latter. For
the Lindemann model, :math:`F = 1`. A collision efficiency can be used to
further correct the value of :math:`k(T,P)`.
The former is necessarily one reaction order higher than the latter.
Several different parameterizations are allowed for the falloff function
:math:`F(P_r, T)`. A collision efficiency can be used to further correct
the value of :math:`k(T,P)`.
The attributes are:
@ -603,13 +604,13 @@ class Lindemann(ThirdBody):
`arrheniusLow` :class:`Arrhenius` The Arrhenius kinetics at the low-pressure limit
`arrheniusHigh` :class:`Arrhenius` The Arrhenius kinetics at the high-pressure limit
`efficiencies` ``dict`` A mapping of species to collider efficiencies
`F` Falloff function parameterization
=============== ======================= ====================================
"""
def __init__(self, arrheniusLow=None, **kwargs):
def __init__(self, arrheniusLow=None, F=None, **kwargs):
ThirdBody.__init__(self, **kwargs)
self.arrheniusLow = arrheniusLow
self.F = F
def to_cti(self, reactantstr, arrow, productstr, indent=0):
rxnstr = reactantstr + arrow + productstr
@ -619,35 +620,15 @@ class Lindemann(ThirdBody):
lines.append(prefix + 'kf0={0},'.format(self.arrheniusLow.rateStr()))
if self.efficiencies:
lines.append(prefix + 'efficiencies={0!r},'.format(self.efficiencyString()))
if self.F:
lines.append(prefix + 'falloff={0},'.format(self.F.to_cti()))
lines[-1] = lines[-1][:-1] + ')'
return '\n'.join(lines)
class Troe(Lindemann):
class Troe(object):
"""
A kinetic model of a phenomenological rate coefficient k(T, P) using the
expression
.. math:: k(T,P) = k_\\infty(T) \\left[ \\frac{P_\\mathrm{r}}{1 + P_\\mathrm{r}} \\right] F
where
.. math::
P_\\mathrm{r} &= \\frac{k_0(T)}{k_\\infty(T)} [\\ce{M}]
k_0(T) &= A_0 T^{n_0} \\exp \\left( - \\frac{E_0}{RT} \\right)
k_\\infty(T) &= A_\\infty T^{n_\\infty} \\exp \\left( - \\frac{E_\\infty}{RT} \\right)
and :math:`[\\ce{M}] \\approx P/RT` is the concentration of the
bath gas. The Arrhenius expressions :math:`k_0(T)` and :math:`k_\\infty(T)`
represent the low-pressure and high-pressure limit kinetics, respectively.
The former is necessarily one reaction order higher than the latter. A
collision efficiency can be used to further correct the value of
:math:`k(T,P)`.
For the Troe model the parameter :math:`F` is computed via
.. math::
@ -667,9 +648,6 @@ class Troe(Lindemann):
=============== ======================= ====================================
Attribute Type Description
=============== ======================= ====================================
`arrheniusLow` :class:`Arrhenius` The Arrhenius kinetics at the low-pressure limit
`arrheniusHigh` :class:`Arrhenius` The Arrhenius kinetics at the high-pressure limit
`efficiencies` ``dict`` A mapping of species to collider efficiencies
`alpha` :class:`Quantity` The :math:`\\alpha` parameter
`T1` :class:`Quantity` The :math:`T_1` parameter
`T2` :class:`Quantity` The :math:`T_2` parameter
@ -678,35 +656,20 @@ class Troe(Lindemann):
"""
def __init__(self, alpha=0.0, T3=0.0, T1=0.0, T2=None, **kwargs):
Lindemann.__init__(self, **kwargs)
def __init__(self, alpha=0.0, T3=0.0, T1=0.0, T2=None):
self.alpha = alpha
self.T3 = T3
self.T1 = T1
self.T2 = T2
def to_cti(self, reactantstr, arrow, productstr, indent=0):
rxnstr = reactantstr + arrow + productstr
prefix = ' '*17
lines = ['falloff_reaction({0!r},'.format(rxnstr),
prefix + 'kf={0},'.format(self.arrheniusHigh.rateStr()),
prefix + 'kf0={0},'.format(self.arrheniusLow.rateStr())]
def to_cti(self):
if self.T2:
troeArgs = 'A={0.alpha[0]}, T3={0.T3[0]}, T1={0.T1[0]}, T2={0.T2[0]}'.format(self)
return 'Troe(A={0.alpha[0]}, T3={0.T3[0]}, T1={0.T1[0]}, T2={0.T2[0]})'.format(self)
else:
troeArgs = 'A={0.alpha[0]}, T3={0.T3[0]}, T1={0.T1[0]}'.format(self)
lines.append(prefix + 'falloff=Troe({0}),'.format(troeArgs))
if self.efficiencies:
lines.append(prefix + 'efficiencies={0!r},'.format(self.efficiencyString()))
# replace trailing comma
lines[-1] = lines[-1][:-1] + ')'
return '\n'.join(lines)
return 'Troe(A={0.alpha[0]}, T3={0.T3[0]}, T1={0.T1[0]})'.format(self)
class Sri(Lindemann):
class Sri(object):
"""
A kinetic model of a phenomenological rate coefficient k(T, P) using the
"SRI" formulation of the blending function :math:`F` using either 3 or
@ -717,9 +680,6 @@ class Sri(Lindemann):
=============== ======================= ====================================
Attribute Type Description
=============== ======================= ====================================
`arrheniusLow` :class:`Arrhenius` The Arrhenius kinetics at the low-pressure limit
`arrheniusHigh` :class:`Arrhenius` The Arrhenius kinetics at the high-pressure limit
`efficiencies` ``dict`` A mapping of species to collider efficiencies
`A` ``float`` The :math:`a` parameter
`B` ``float`` The :math:`b` parameter
`C` ``float`` The :math:`c` parameter
@ -728,33 +688,18 @@ class Sri(Lindemann):
=============== ======================= ====================================
"""
def __init__(self, A=0.0, B=0.0, C=0.0, D=1.0, E=0.0, **kwargs):
Lindemann.__init__(self, **kwargs)
def __init__(self, A=0.0, B=0.0, C=0.0, D=1.0, E=0.0):
self.A = A
self.B = B
self.C = C
self.D = D
self.E = E
def to_cti(self, reactantstr, arrow, productstr, indent=0):
rxnstr = reactantstr + arrow + productstr
prefix = ' '*17
lines = ['falloff_reaction({0!r},'.format(rxnstr),
prefix + 'kf={0},'.format(self.arrheniusHigh.rateStr()),
prefix + 'kf0={0},'.format(self.arrheniusLow.rateStr())]
def to_cti(self):
if self.D == 1.0 and self.E == 0.0:
sriArgs = 'A={0.A}, B={0.B}, C={0.C}'.format(self)
return 'SRI(A={0.A}, B={0.B}, C={0.C})'.format(self)
else:
sriArgs = 'A={0.A}, B={0.B}, C={0.C}, D={0.D}, E={0.E}'.format(self)
lines.append(prefix + 'falloff=SRI({0}),'.format(sriArgs))
if self.efficiencies:
lines.append(prefix + 'efficiencies={0!r},'.format(self.efficiencyString()))
# replace trailing comma
lines[-1] = lines[-1][:-1] + ')'
return '\n'.join(lines)
return 'SRI(A={0.A}, B={0.B}, C={0.C}, D={0.D}, E={0.E})'.format(self)
class TransportData(object):
@ -1124,8 +1069,7 @@ class Parser(object):
else:
# There's more kinetics information to be read
arrheniusLow = None
troe = None
sri = None
falloff = None
chebyshev = None
pdepArrhenius = None
efficiencies = {}
@ -1181,12 +1125,11 @@ class Parser(object):
except (IndexError, ValueError):
T2 = None
troe = Troe(
falloff = Troe(
alpha=(alpha,''),
T3=(T3,"K"),
T1=(T1,"K"),
T2=(T2,"K") if T2 is not None else None,
parser=self
)
elif 'sri' in line.lower():
# SRI falloff parameters
@ -1202,9 +1145,9 @@ class Parser(object):
E = None
if D is None or E is None:
sri = Sri(A=A, B=B, C=C, parser=self)
falloff = Sri(A=A, B=B, C=C)
else:
sri = Sri(A=A, B=B, C=C, D=D, E=E, parser=self)
falloff = Sri(A=A, B=B, C=C, D=D, E=E)
elif 'cheb' in line.lower():
# Chebyshev parameters
@ -1271,25 +1214,16 @@ class Parser(object):
arrhenius=[arrh for P, arrh in pdepArrhenius],
parser=self
)
elif troe is not None:
troe.arrheniusHigh = arrheniusHigh
troe.arrheniusLow = arrheniusLow
troe.efficiencies = efficiencies
reaction.kinetics = troe
elif sri is not None:
sri.arrheniusHigh = arrheniusHigh
sri.arrheniusLow = arrheniusLow
sri.efficiencies = efficiencies
reaction.kinetics = sri
elif arrheniusLow is not None:
reaction.kinetics = Lindemann(arrheniusHigh=arrheniusHigh,
arrheniusLow=arrheniusLow,
parser=self)
reaction.kinetics.efficiencies = efficiencies
reaction.kinetics = Falloff(arrheniusHigh=arrheniusHigh,
arrheniusLow=arrheniusLow,
F=falloff,
parser=self,
efficiencies=efficiencies)
elif thirdBody:
reaction.kinetics = ThirdBody(arrheniusHigh=arrheniusHigh,
parser=self)
reaction.kinetics.efficiencies = efficiencies
parser=self,
efficiencies=efficiencies)
else:
reaction.kinetics = arrheniusHigh