def test_GibbsEquilibriumConstant__units():
R, T = dc.molar_gas_constant, 298.15*du.K
DH = -4e3 * du.J/du.mol
DS = 16 * du.J/du.K/du.mol
be = Backend()
gee = GibbsEquilibriumConstant([DH/R, DS/R])
res = gee({'temperature': T}, backend=be)
ref = be.exp(-(DH - T*DS)/(R*T))
assert allclose(res, ref)
def test_GibbsEqConst__units():
R, T = dc.molar_gas_constant, 298.15 * du.K
DH = -4e3 * du.J / du.mol
DS = 16 * du.J / du.K / du.mol
be = Backend()
gee = GibbsEqConst([DH / R, DS / R])
res = gee.eq_const({'temperature': T}, backend=be)
ref = be.exp(-(DH - T * DS) / (R * T))
assert allclose(res, ref)
def _check(T=273.15 * u.kelvin):
result = cv['Be']({
'temperature': T,
'molar_gas_constant': R
},
backend=Backend())
ref = 0.7342617587256584 * u.joule / u.gram / u.kelvin
assert abs(to_unitless((result - ref) / ref)) < 1e-10
def test_GibbsEquilibriumConstant__nested():
class TExpr(Expr):
argument_names = ('heat_capacity',)
parameter_keys = ('energy',)
def __call__(self, variables, backend=None):
heat_capacity, = self.all_args(variables, backend=backend)
energy, = self.all_params(variables, backend=backend)
return energy/heat_capacity
R = 8.314 * du.J/du.K/du.mol
T = TExpr([10.0 * du.J/du.K])
dH, dS = -4e3 * du.J/du.mol, 16 * du.J/du.K/du.mol
gee = GibbsEquilibriumConstant([dH/R, dS/R])
be = Backend()
Tref = 298.15 * du.K
ref = be.exp(-(dH - Tref*dS)/(R*Tref))
assert be.abs((gee({'energy': 2981.5 * du.J, 'temperature': T}, backend=be) - ref)/ref) < 1e-14
def test_GibbsEqConst__nested():
class TExpr(Expr):
argument_names = ('heat_capacity',)
parameter_keys = ('energy',)
def __call__(self, variables, backend=None):
heat_capacity, = self.all_args(variables, backend=backend)
energy, = self.all_params(variables, backend=backend)
return energy/heat_capacity
R = 8.314 * du.J/du.K/du.mol
T = TExpr([10.0 * du.J/du.K])
dH, dS = -4e3 * du.J/du.mol, 16 * du.J/du.K/du.mol
gee = GibbsEqConst([dH/R, dS/R])
be = Backend()
Tref = 298.15 * du.K
ref = be.exp(-(dH - Tref*dS)/(R*Tref))
assert be.abs((gee.eq_const({'energy': 2981.5 * du.J, 'temperature': T}, backend=be) - ref)/ref) < 1e-14
def test_TPolyInLog10MassAction__units():
Mps = u.molar/u.second
kunit = 1/u.molar**2/u.second
p = MassAction(Constant(kunit)*ShiftedLog10TPoly([2, 0.3, .2, .03, .004]))
lgT = Log10('temperature'/Constant(u.K))
r = Reaction({'A': 2, 'B': 1}, {'C': 1}, p, {'B': 1})
res = p({'A': 11*u.molar, 'B': 13*u.molar, 'temperature': 298.15*u.K,
'log10_temperature': lgT}, backend=Backend(), reaction=r)
_T = math.log10(298.15) - 2
ref = (.3 + .2*_T + 0.03 * _T**2 + 0.004 * _T**3) * 13 * 11**2 * Mps
assert abs(res - ref) < 1e-15*Mps
def test_TPolyInLog10MassAction__units():
Mps = u.molar / u.second
kunit = 1 / u.molar**2 / u.second
r = TPolyInLog10MassAction(
[u.K, 2, 0.3 * kunit, .2 * kunit, .03 * kunit, .004 * kunit])
Reaction({'A': 2, 'B': 1}, {'C': 1}, r, {'B': 1})
res = r({
'A': 11 * u.molar,
'B': 13 * u.molar,
'temperature': 298.15 * u.K
},
backend=Backend())
_T = math.log10(298.15) - 2
ref = .3 + .2 * _T + 0.03 * _T**2 + 0.004 * _T**3
assert abs(res - ref * 13 * 11**2 * Mps) < 1e-15
def test_MassAction__subclass_from_callback__units():
def rate_coeff(variables, all_args, backend, **kwargs):
return all_args[0] * backend.exp(
all_args[1] / variables["temperature"])
CustomMassAction = MassAction.subclass_from_callback(
rate_coeff, cls_attrs=dict(parameter_keys=("temperature", ), nargs=2))
k1 = CustomMassAction([2.1e10 / u.molar**2 / u.second, -5132.2 * u.kelvin])
rxn = Reaction({"H2": 2, "O2": 1}, {"H2O": 2}, k1)
variables = {
"temperature": 491.67 * u.rankine,
"H2": 7000 * u.mol / u.metre**3,
"O2": 13 * u.molar,
}
cma = rxn.rate_expr()
res = cma(variables, backend=Backend(), reaction=rxn)
ref = 7 * 7 * 13 * 2.1e10 * math.exp(-5132.2 / 273.15) * u.molar / u.second
assert allclose(res, ref)
def test_TPolyInLog10MassAction__units():
Mps = u.molar / u.second
kunit = 1 / u.molar**2 / u.second
p = MassAction(
Constant(kunit) * ShiftedLog10TPoly([2, 0.3, 0.2, 0.03, 0.004]))
lgT = Log10("temperature" / Constant(u.K))
r = Reaction({"A": 2, "B": 1}, {"C": 1}, p, {"B": 1})
res = p(
{
"A": 11 * u.molar,
"B": 13 * u.molar,
"temperature": 298.15 * u.K,
"log10_temperature": lgT,
},
backend=Backend(),
reaction=r,
)
_T = math.log10(298.15) - 2
ref = (0.3 + 0.2 * _T + 0.03 * _T**2 + 0.004 * _T**3) * 13 * 11**2 * Mps
assert abs(res - ref) < 1e-15 * Mps
def test_MassAction__subclass_from_callback__units():
def rate_coeff(variables, all_args, backend):
return all_args[0] * backend.exp(
all_args[1] / variables['temperature'])
CustomMassAction = MassAction.subclass_from_callback(
rate_coeff, cls_attrs=dict(parameter_keys=('temperature', ), nargs=2))
k1 = CustomMassAction([2.1e10 / u.molar**2 / u.second, -5132.2 * u.kelvin],
rxn=Reaction({
'H2': 2,
'O2': 1
}, {'H2O': 2}))
res = k1(
{
'temperature': 491.67 * u.rankine,
'H2': 7000 * u.mol / u.metre**3,
'O2': 13 * u.molar
},
backend=Backend())
ref = 7 * 7 * 13 * 2.1e10 * math.exp(-5132.2 / 273.15) * u.molar / u.second
assert allclose(res, ref)
