How to use the pcsaft.pcsaft_ares function in pcsaft
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zmeri / PC-SAFT / tests / test_cython.py View on Github 
# Dimethyl ether
m = np.asarray([2.2634])
s = np.asarray([3.2723])
e = np.asarray([210.29])
dpm = np.asarray([1.3])
dip_num = np.asarray([1.0])
pyargs = {'m':m, 's':s, 'e':e, 'dipm':dpm, 'dip_num':dip_num}
p = 100000.
t = 370.
rho = pcsaft_den(t, p, x, pyargs, phase='liq')
dadt_eos = pcsaft_dadt(t, rho, x, pyargs)
# calculating numerical derivative
der1 = pcsaft_ares(t-1, rho, x, pyargs)
der2 = pcsaft_ares(t+1, rho, x, pyargs)
dadt_num = (der2-der1)/2.
if print_result:
print('\n########## Test with dimethyl ether ##########')
print(' Numerical derivative:', dadt_num)
print(' PC-SAFT derivative:', dadt_eos)
print(' Relative deviation:', (dadt_eos-dadt_num)/dadt_num*100, '%')
assert abs((dadt_eos-dadt_num)/dadt_num*100) < 2e-2
# Aqueous NaCl
# 0 = Na+, 1 = Cl-, 2 = H2O
x = np.asarray([0.0907304774758426, 0.0907304774758426, 0.818539045048315])
m = np.asarray([1, 1, 1.2047])
s = np.asarray([2.8232, 2.7599589, 0.])
e = np.asarray([230.00, 170.00, 353.9449])
volAB = np.asarray([0, 0, 0.0451])m = np.asarray([2.2634])
s = np.asarray([3.2723])
e = np.asarray([210.29])
dpm = np.asarray([1.3])
dip_num = np.asarray([1.0])
pyargs = {'m':m, 's':s, 'e':e, 'dipm':dpm, 'dip_num':dip_num}
p = 100000.
t = 370.
rho = pcsaft_den(t, p, x, pyargs, phase='liq')
dadt_eos = pcsaft_dadt(t, rho, x, pyargs)
# calculating numerical derivative
der1 = pcsaft_ares(t-1, rho, x, pyargs)
der2 = pcsaft_ares(t+1, rho, x, pyargs)
dadt_num = (der2-der1)/2.
if print_result:
print('\n########## Test with dimethyl ether ##########')
print(' Numerical derivative:', dadt_num)
print(' PC-SAFT derivative:', dadt_eos)
print(' Relative deviation:', (dadt_eos-dadt_num)/dadt_num*100, '%')
assert abs((dadt_eos-dadt_num)/dadt_num*100) < 2e-2
# Aqueous NaCl
# 0 = Na+, 1 = Cl-, 2 = H2O
x = np.asarray([0.0907304774758426, 0.0907304774758426, 0.818539045048315])
m = np.asarray([1, 1, 1.2047])
s = np.asarray([2.8232, 2.7599589, 0.])
e = np.asarray([230.00, 170.00, 353.9449])
volAB = np.asarray([0, 0, 0.0451])
eAB = np.asarray([0, 0, 2425.67])pcsaft
The PC-SAFT equation of state, including dipole, association and ion terms.
