[ck2cti] Translate "chemically activated" reactions
These are reactions with an additional set of Arrhenius parameters labeled 'HIGH' in the input file. They may also have a set of falloff function parameters.
This commit is contained in:
Ray Speth
parent
27902b32e0
commit
08724c9ac3
3 changed files with 132 additions and 9 deletions
|
|
@ -627,6 +627,62 @@ class Falloff(ThirdBody):
|
|||
return '\n'.join(lines)
|
||||
|
||||
|
||||
class ChemicallyActivated(ThirdBody):
|
||||
"""
|
||||
A kinetic model of a phenomenological rate coefficient k(T, P) using the
|
||||
expression
|
||||
|
||||
.. math:: k(T,P) = k_0(T) \\left[ \\frac{1}{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. The
|
||||
allowable parameterizations for the function *F* are the same as for the
|
||||
`Falloff` class. A collision efficiency can be used to further correct the
|
||||
value of :math:`k(T,P)`.
|
||||
|
||||
The attributes are:
|
||||
|
||||
=============== ======================= ====================================
|
||||
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
|
||||
`F` Falloff function parameterization
|
||||
=============== ======================= ====================================
|
||||
"""
|
||||
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
|
||||
prefix = ' '*(indent + 30)
|
||||
lines = ['chemically_activated_reaction({0!r},'.format(rxnstr)]
|
||||
lines.append(prefix + 'kLow={0},'.format(self.arrheniusLow.rateStr()))
|
||||
lines.append(prefix + 'kHigh={0},'.format(self.arrheniusHigh.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(object):
|
||||
"""
|
||||
For the Troe model the parameter :math:`F` is computed via
|
||||
|
|
@ -1052,10 +1108,9 @@ class Parser(object):
|
|||
klow_units = self.getRateConstantUnits(length_dim + 3, 'cm',
|
||||
quantity_dim + 1, quantity_units)
|
||||
|
||||
# The rest of the first line contains the high-P limit Arrhenius parameters (if available)
|
||||
#tokens = lines[0][52:].split()
|
||||
# The rest of the first line contains Arrhenius parameters
|
||||
tokens = lines[0].split()[1:]
|
||||
arrheniusHigh = Arrhenius(
|
||||
arrhenius = Arrhenius(
|
||||
A=(A,kunits),
|
||||
n=n,
|
||||
Ea=(Ea, energy_units),
|
||||
|
|
@ -1064,11 +1119,12 @@ class Parser(object):
|
|||
)
|
||||
|
||||
if len(lines) == 1:
|
||||
# If there's only one line then we know to use the high-P limit kinetics as-is
|
||||
reaction.kinetics = arrheniusHigh
|
||||
# If there's only one line then we know to use the kinetics as-is
|
||||
reaction.kinetics = arrhenius
|
||||
else:
|
||||
# There's more kinetics information to be read
|
||||
arrheniusLow = None
|
||||
arrheniusHigh = None
|
||||
falloff = None
|
||||
chebyshev = None
|
||||
pdepArrhenius = None
|
||||
|
|
@ -1084,7 +1140,7 @@ class Parser(object):
|
|||
reaction.duplicate = True
|
||||
|
||||
elif 'low' in line.lower():
|
||||
# Low-pressure-limit Arrhenius parameters
|
||||
# Low-pressure-limit Arrhenius parameters for "falloff" reaction
|
||||
tokens = tokens[1].split()
|
||||
arrheniusLow = Arrhenius(
|
||||
A=(float(tokens[0].strip()),klow_units),
|
||||
|
|
@ -1094,6 +1150,20 @@ class Parser(object):
|
|||
parser=self
|
||||
)
|
||||
|
||||
elif 'high' in line.lower():
|
||||
# High-pressure-limit Arrhenius parameters for "chemically
|
||||
# activated" reaction
|
||||
tokens = tokens[1].split()
|
||||
arrheniusHigh = Arrhenius(
|
||||
A=(float(tokens[0].strip()),kunits),
|
||||
n=float(tokens[1].strip()),
|
||||
Ea=(float(tokens[2].strip()),energy_units),
|
||||
T0=(1,"K"),
|
||||
parser=self
|
||||
)
|
||||
# Need to fix units on the base reaction:
|
||||
arrhenius.A = (arrhenius.A[0], klow_units)
|
||||
|
||||
elif 'rev' in line.lower():
|
||||
reaction.reversible = False
|
||||
|
||||
|
|
@ -1215,17 +1285,23 @@ class Parser(object):
|
|||
parser=self
|
||||
)
|
||||
elif arrheniusLow is not None:
|
||||
reaction.kinetics = Falloff(arrheniusHigh=arrheniusHigh,
|
||||
reaction.kinetics = Falloff(arrheniusHigh=arrhenius,
|
||||
arrheniusLow=arrheniusLow,
|
||||
F=falloff,
|
||||
parser=self,
|
||||
efficiencies=efficiencies)
|
||||
elif arrheniusHigh is not None:
|
||||
reaction.kinetics = ChemicallyActivated(arrheniusHigh=arrheniusHigh,
|
||||
arrheniusLow=arrhenius,
|
||||
F=falloff,
|
||||
parser=self,
|
||||
efficiencies=efficiencies)
|
||||
elif thirdBody:
|
||||
reaction.kinetics = ThirdBody(arrheniusHigh=arrheniusHigh,
|
||||
reaction.kinetics = ThirdBody(arrheniusHigh=arrhenius,
|
||||
parser=self,
|
||||
efficiencies=efficiencies)
|
||||
else:
|
||||
reaction.kinetics = arrheniusHigh
|
||||
reaction.kinetics = arrhenius
|
||||
|
||||
return reaction, revReaction
|
||||
|
||||
|
|
|
|||
38
test/data/chemically-activated-reaction.inp
Normal file
38
test/data/chemically-activated-reaction.inp
Normal file
|
|
@ -0,0 +1,38 @@
|
|||
elements
|
||||
c h n o ar
|
||||
!to modify
|
||||
end
|
||||
|
||||
species
|
||||
ch3 oh ch2o h2 n2
|
||||
end
|
||||
|
||||
thermo all
|
||||
300.000 1000.000 5000.000
|
||||
ch3 iu0702c 1 h 3 0 0 g 200.000 6000.00 1000.00 1
|
||||
0.29781206e+01 0.57978520e-02-0.19755800e-05 0.30729790e-09-0.17917416e-13 2
|
||||
0.16509513e+05 0.47224799e+01 0.36571797e+01 0.21265979e-02 0.54583883e-05 3
|
||||
-0.66181003e-08 0.24657074e-11 0.16422716e+05 0.16735354e+01 0.17643935e+05 4
|
||||
oh iu3/03o 1 h 1 0 0g 200.000 6000.00 1000.00 1
|
||||
2.83853033e+00 1.10741289e-03-2.94000209e-07 4.20698729e-11-2.42289890e-15 2
|
||||
3.69780808e+03 5.84494652e+00 3.99198424e+00-2.40106655e-03 4.61664033e-06 3
|
||||
-3.87916306e-09 1.36319502e-12 3.36889836e+03-1.03998477e-01 4.48613328e+03 4
|
||||
ch2o g 8/88h 2 c 1 o 1 0 g 200.000 6000.00 1000.00 1
|
||||
3.16952665e+00 6.19320560e-03-2.25056366e-06 3.65975660e-10-2.20149458e-14 2
|
||||
-1.44922756e+04 6.04207898e+00 4.79372312e+00-9.90833322e-03 3.73219990e-05 3
|
||||
-3.79285237e-08 1.31772641e-11-1.43227879e+04 6.02798058e-01-1.30729291e+04 4
|
||||
h2 tpis78h 2 0 0 0g 200.000 6000.00 1000.00 1
|
||||
2.93286575e+00 8.26608026e-04-1.46402364e-07 1.54100414e-11-6.88804800e-16 2
|
||||
-8.13065581e+02-1.02432865e+00 2.34433112e+00 7.98052075e-03-1.94781510e-05 3
|
||||
2.01572094e-08-7.37611761e-12-9.17935173e+02 6.83010238e-01 0.00000000e+00 4
|
||||
n2 g 8/02n 2 0 0 0g 200.000 6000.00 1000.00 1
|
||||
2.95257637e+00 1.39690040e-03-4.92631603e-07 7.86010195e-11-4.60755204e-15 2
|
||||
-9.23948688e+02 5.87188762e+00 3.53100528e+00-1.23660988e-04-5.02999433e-07 3
|
||||
2.43530612e-09-1.40881235e-12-1.04697628e+03 2.96747038e+00 0.00000000e+00 4
|
||||
end
|
||||
|
||||
reactions
|
||||
ch3+oh(+m)<=>ch2o+h2(+m) 282320.078 1.46878 -3270.56495
|
||||
high / 5.88E-14 6.721 -3022.227 /
|
||||
troe / 1.671E+00 434.782 2934.21 3.919E+03 /
|
||||
end
|
||||
|
|
@ -118,6 +118,15 @@ class chemkinConverterTest(utilities.CanteraTest):
|
|||
'sri-falloff.cti')
|
||||
self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
|
||||
|
||||
def test_chemically_activated(self):
|
||||
name = 'chemically-activated-reaction'
|
||||
convertMech('../data/{0}.inp'.format(name),
|
||||
outName='{0}.cti'.format(name), quiet=True)
|
||||
|
||||
ref, gas = self.checkConversion('../data/{0}.xml'.format(name),
|
||||
'{0}.cti'.format(name))
|
||||
self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6, 1e7])
|
||||
|
||||
def test_explicit_third_bodies(self):
|
||||
convertMech('../data/explicit-third-bodies.inp',
|
||||
thermoFile='../data/dummy-thermo.dat',
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue