How to use the pcsaft.dielc_water function in pcsaft
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zmeri / PC-SAFT / tests / test_cython.py View on Github 
x = np.asarray([0, 0, 1, 0])
m = np.asarray([1, 1, 1.2047, 2.8454])
s = np.asarray([2.8232, 2.7599589, 0., 3.4017])
e = np.asarray([230.00, 170.00, 353.9449, 234.02])
volAB = np.asarray([0, 0, 0.0451, 0.0451])
eAB = np.asarray([0, 0, 2425.67, 0])
dipm = np.asarray([0, 0, 0, 1.2])
dip_num = np.asarray([0, 0, 0, 1])
k_ij = np.asarray([[0, 0.317, 0, 0],
[0.317, 0, -0.25, 0],
[0, -0.25, 0, 0],
[0, 0, 0, 0]])
k_ij[0,2] = -0.007981*t + 2.37999
k_ij[2,0] = -0.007981*t + 2.37999
z = np.asarray([1., -1., 0., 0])
dielc = dielc_water(t)
s[2] = 3.8395 + 1.2828*np.exp(-0.0074944*t) - 1.3939*np.exp(-0.00056029*t)
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'dipm':dipm, 'dip_num':dip_num, 'k_ij':k_ij, 'z':z, 'dielc':dielc}
# pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij, 'z':z, 'dielc':dielc}
fugcoef_mix = pcsaft_fugcoef(t, rho, x, pyargs)
if print_result:
print('\n########## Test with water ##########')
print('pure fugcoef:', fugcoef1[0])
print('mix fugcoef:', fugcoef_mix[2])
print('deviation', (fugcoef_mix[2] - fugcoef1[0])/ fugcoef1[0] * 100, '%')
assert abs((fugcoef_mix[2] - fugcoef1)/ fugcoef1 * 100) < 1e-1m = 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])
k_ij = np.asarray([[0, 0.317, 0],
[0.317, 0, -0.25],
[0, -0.25, 0]])
z = np.asarray([1., -1., 0.])
ref = 101325 # Pa
t = 298.15 # K
s[2] = 2.7927 + 10.11*np.exp(-0.01775*t) - 1.417*np.exp(-0.01146*t) # temperature dependent segment diameter for water
k_ij[0,2] = -0.007981*t + 2.37999
k_ij[2,0] = -0.007981*t + 2.37999
dielc = dielc_water(t)
rho = 55756.672755424515 # mol m^-3 From density calculation with working PC-SAFT density function
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij, 'z':z, 'dielc':dielc}
calc = pcsaft_p(t, rho, x, pyargs)
if print_result:
print('\n########## Test with aqueous NaCl ##########')
print('----- Pressure at {} K -----'.format(t))
print(' Reference:', ref, 'Pa')
print(' PC-SAFT:', calc, 'Pa')
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 1e-6m = 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])
k_ij = np.asarray([[0, 0.317, 0],
[0.317, 0, -0.25],
[0, -0.25, 0]])
z = np.asarray([1., -1., 0.])
p = 2393.8 # Pa
ref = 298.15 # K, average of repeat data points from source: A. Apelblat and E. Korin, “The vapour pressures of saturated aqueous solutions of sodium chloride, sodium bromide, sodium nitrate, sodium nitrite, potassium iodate, and rubidium chloride at temperatures from 227 K to 323 K,” J. Chem. Thermodyn., vol. 30, no. 1, pp. 59–71, Jan. 1998. (Solubility calculated using equation from Yaws, Carl L.. (2008). Yaws' Handbook of Properties for Environmental and Green Engineering.)
s[2] = 2.7927 + 10.11*np.exp(-0.01775*ref) - 1.417*np.exp(-0.01146*ref) # temperature dependent segment diameter for water
k_ij[0,2] = -0.007981*ref + 2.37999
k_ij[2,0] = -0.007981*ref + 2.37999
dielc = dielc_water(ref)
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij, 'z':z, 'dielc':dielc}
xv_guess = np.asarray([0., 0., 1.])
calc, xl, xv = flashPQ(p, 0, x, pyargs, ref)
if print_result:
print('\n########## Test with aqueous NaCl ##########')
print('----- Bubble point temperature at 2393.8 Pa -----')
print(' Reference:', ref, 'K')
print(' PC-SAFT:', calc, 'K')
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 1m = 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])
k_ij = np.asarray([[0, 0.317, 0],
[0.317, 0, -0.25],
[0, -0.25, 0]])
z = np.asarray([1., -1., 0.])
ref = 55507.23 # source: Rodriguez H.; Soto A.; Arce A.; Khoshkbarchi M.K.: Apparent Molar Volume, Isentropic Compressibility, Refractive Index, and Viscosity of DL-Alanine in Aqueous NaCl Solutions. J.Solution Chem. 32 (2003) 53-63
t = 298.15 # K
s[2] = 2.7927 + 10.11*np.exp(-0.01775*t) - 1.417*np.exp(-0.01146*t) # temperature dependent segment diameter for water
k_ij[0,2] = -0.007981*t + 2.37999
k_ij[2,0] = -0.007981*t + 2.37999
dielc = dielc_water(t)
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij, 'z':z, 'dielc':dielc}
calc = pcsaft_den(t, 101325, x, pyargs, phase='liq')
if print_result:
print('\n########## Test with aqueous NaCl ##########')
print('----- Density at 298.15 K and 101325 Pa -----')
print(' Reference:', ref, 'mol m^-3')
print(' PC-SAFT:', calc, 'mol m^-3')
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 2
# Propane
x = np.asarray([1.])
m = np.asarray([2.0020])
s = np.asarray([3.6184])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])
k_ij = np.asarray([[0, 0.317, 0],
[0.317, 0, -0.25],
[0, -0.25, 0]])
z = np.asarray([1., -1., 0.])
t = 298.15 # K
p = 100000. # Pa
s[2] = 2.7927 + 10.11*np.exp(-0.01775*t) - 1.417*np.exp(-0.01146*t) # temperature dependent segment diameter for water
k_ij[0,2] = -0.007981*t + 2.37999
k_ij[2,0] = -0.007981*t + 2.37999
dielc = dielc_water(t)
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij, 'z':z, 'dielc':dielc}
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 aqueous NaCl ##########')
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-2m = 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])
k_ij = np.asarray([[0, 0.317, 0],
[0.317, 0, -0.25],
[0, -0.25, 0]])
z = np.asarray([1., -1., 0.])
ref = 1.116 # source: R. A. Robinson and R. H. Stokes, Electrolyte Solutions: Second Revised Edition. Dover Publications, 1959.
t = 293.15 # K
s[2] = 2.7927 + 10.11*np.exp(-0.01775*t) - 1.417*np.exp(-0.01146*t) # temperature dependent segment diameter for water
k_ij[0,2] = -0.007981*t + 2.37999
k_ij[2,0] = -0.007981*t + 2.37999
dielc = dielc_water(t)
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij, 'z':z, 'dielc':dielc}
rho = pcsaft_den(t, 2339.3, x, pyargs, phase='liq')
result = pcsaft_osmoticC(t, rho, x, pyargs)
calc = result[0]
if print_result:
print('\n########## Test with aqueous NaCl ##########')
print('----- Osmotic coefficient at 293.15 K -----')
print(' Reference:', ref)
print(' PC-SAFT:', calc)
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 2m = 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])
k_ij = np.asarray([[0, 0.317, 0],
[0.317, 0, -0.25],
[0, -0.25, 0]])
z = np.asarray([1., -1., 0.])
ref = 2393.8 # average of repeat data points from source: A. Apelblat and E. Korin, “The vapour pressures of saturated aqueous solutions of sodium chloride, sodium bromide, sodium nitrate, sodium nitrite, potassium iodate, and rubidium chloride at temperatures from 227 K to 323 K,” J. Chem. Thermodyn., vol. 30, no. 1, pp. 59–71, Jan. 1998. (Solubility calculated using equation from Yaws, Carl L.. (2008). Yaws' Handbook of Properties for Environmental and Green Engineering.)
t = 298.15 # K
s[2] = 2.7927 + 10.11*np.exp(-0.01775*t) - 1.417*np.exp(-0.01146*t) # temperature dependent segment diameter for water
k_ij[0,2] = -0.007981*t + 2.37999
k_ij[2,0] = -0.007981*t + 2.37999
dielc = dielc_water(t)
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij, 'z':z, 'dielc':dielc}
xv_guess = np.asarray([0., 0., 1.])
calc, xl, xv = flashTQ(t, 0, x, pyargs)
if print_result:
print('\n########## Test with aqueous NaCl ##########')
print('----- Bubble point pressure at 298.15 K -----')
print(' Reference:', ref, 'Pa')
print(' PC-SAFT:', calc, 'Pa')
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 10pcsaft
The PC-SAFT equation of state, including dipole, association and ion terms.
