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 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_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