How to use the pcsaft.pcsaft_fugcoef function in pcsaft
To help you get started, we’ve selected a few pcsaft examples, based on popular ways it is used in public projects.
Secure your code as it's written. Use Snyk Code to scan source code in minutes - no build needed - and fix issues immediately.
zmeri / PC-SAFT / tests / test_cython.py View on Github 
# same composition, but with mixture parameters
#0 = water, 1 = acetic acid
m = np.asarray([1.2047, 3.9731])
s = np.asarray([0, 3.0551])
e = np.asarray([353.95, 259.15])
volAB = np.asarray([0.0451, 0.0451])
eAB = np.asarray([2425.67, 0])
dipm = np.asarray([0, 3.6])
dip_num = np.asarray([0, 1])
k_ij = np.asarray([[0, -0.027],
[-0.027, 0]])
x = np.asarray([0, 1])
s[0] = 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}
fugcoef_mix = pcsaft_fugcoef(t, rho, x, pyargs)
if print_result:
print('\n########## Test with furfural ##########')
print('pure fugcoef:', fugcoef1[0])
print('mix fugcoef:', fugcoef_mix[1])
print('deviation', (fugcoef_mix[1] - fugcoef1[0])/ fugcoef1[0] * 100, '%')
assert abs((fugcoef_mix[1] - fugcoef1)/ fugcoef1 * 100) < 1e-6
# Mixture: NaCl in water with random 4th component
# only parameters for water
x = np.asarray([1.])
m = np.asarray([1.2047])
s = np.asarray([0.])
e = np.asarray([353.9449])
volAB = np.asarray([0.0451])
eAB = np.asarray([2425.67])assert abs((fugcoef_mix[1] - fugcoef1)/ fugcoef1 * 100) < 1e-1
# Binary mixture: water-furfural
# only parameters for furfural
x = np.asarray([1.])
m = np.asarray([3.9731])
s = np.asarray([3.0551])
e = np.asarray([259.15])
dipm = np.asarray([3.6])
dip_num = np.asarray([1])
pyargs = {'m':m, 's':s, 'e':e, 'dipm':dipm, 'dip_num':dip_num}
t = 400 # K
p = 34914.37778265716 # Pa
rho = 10657.129498214763
fugcoef1 = pcsaft_fugcoef(t, rho, x, pyargs)
# same composition, but with mixture parameters
#0 = water, 1 = acetic acid
m = np.asarray([1.2047, 3.9731])
s = np.asarray([0, 3.0551])
e = np.asarray([353.95, 259.15])
volAB = np.asarray([0.0451, 0.0451])
eAB = np.asarray([2425.67, 0])
dipm = np.asarray([0, 3.6])
dip_num = np.asarray([0, 1])
k_ij = np.asarray([[0, -0.027],
[-0.027, 0]])
x = np.asarray([0, 1])
s[0] = 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}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-1# Mixture: NaCl in water with random 4th component
# only parameters for water
x = np.asarray([1.])
m = np.asarray([1.2047])
s = np.asarray([0.])
e = np.asarray([353.9449])
volAB = np.asarray([0.0451])
eAB = np.asarray([2425.67])
t = 298.15 # K
s[0] = 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}
p = 3153.417688548272 # Pa
rho = 55320.89616248148
fugcoef1 = pcsaft_fugcoef(t, rho, x, pyargs)
# same composition, but with mixture parameters
# Mixture: NaCl in water with random 4th component
# 0 = Na+, 1 = Cl-, 2 = H2O, 3 = DIMETHOXYMETHANE
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]])whether parameters for additional compounds are included.
'''
# Binary mixture: water-acetic acid
# only parameters for acetic acid
x = np.asarray([1.])
m = np.asarray([1.3403])
s = np.asarray([3.8582])
e = np.asarray([211.59])
volAB = np.asarray([0.075550])
eAB = np.asarray([3044.4])
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB}
ref = 193261.515187248 # source: DIPPR correlation
t = 413.5385
rho = 15107.481234283325
fugcoef1 = pcsaft_fugcoef(t, rho, x, pyargs)
# same composition, but with mixture parameters
#0 = water, 1 = acetic acid
m = np.asarray([1.2047, 1.3403])
s = np.asarray([0, 3.8582])
e = np.asarray([353.95, 211.59])
volAB = np.asarray([0.0451, 0.075550])
eAB = np.asarray([2425.67, 3044.4])
k_ij = np.asarray([[0, -0.127],
[-0.127, 0]])
x = np.asarray([0, 1])
s[0] = 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, 'k_ij':k_ij}
fugcoef_mix = pcsaft_fugcoef(t, rho, x, pyargs)
if print_result:fugcoef1 = pcsaft_fugcoef(t, rho, x, pyargs)
# same composition, but with mixture parameters
#0 = water, 1 = acetic acid
m = np.asarray([1.2047, 1.3403])
s = np.asarray([0, 3.8582])
e = np.asarray([353.95, 211.59])
volAB = np.asarray([0.0451, 0.075550])
eAB = np.asarray([2425.67, 3044.4])
k_ij = np.asarray([[0, -0.127],
[-0.127, 0]])
x = np.asarray([0, 1])
s[0] = 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, 'k_ij':k_ij}
fugcoef_mix = pcsaft_fugcoef(t, rho, x, pyargs)
if print_result:
print('\n########## Test with acetic acid ##########')
print('pure fugcoef:', fugcoef1[0])
print('mix fugcoef:', fugcoef_mix[1])
print('deviation', (fugcoef_mix[1] - fugcoef1[0])/ fugcoef1[0] * 100, '%')
assert abs((fugcoef_mix[1] - fugcoef1)/ fugcoef1 * 100) < 1e-1
# Binary mixture: water-furfural
# only parameters for furfural
x = np.asarray([1.])
m = np.asarray([3.9731])
s = np.asarray([3.0551])
e = np.asarray([259.15])
dipm = np.asarray([3.6])
dip_num = np.asarray([1])
pyargs = {'m':m, 's':s, 'e':e, 'dipm':dipm, 'dip_num':dip_num}pcsaft
The PC-SAFT equation of state, including dipole, association and ion terms.
