How to use the pcsaft.pcsaft_p function in pcsaft
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zmeri / PC-SAFT / tests / test_cython.py View on Github 
def test_pressure(print_result=False):
"""Test the pressure function to see if it is working correctly."""
# Toluene
x = np.asarray([1.])
m = np.asarray([2.8149])
s = np.asarray([3.7169])
e = np.asarray([285.69])
pyargs = {'m':m, 's':s, 'e':e}
ref = 101325 # Pa
t = 320 # K
rho = 9033.11420899 # mol m^-3 From density calculation with working PC-SAFT density function
calc = pcsaft_p(t, rho, x, pyargs)
if print_result:
print('\n########## Test with toluene ##########')
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-6
# Water
m = np.asarray([1.2047])
e = np.asarray([353.95])
volAB = np.asarray([0.0451])
eAB = np.asarray([2425.67])
ref = 101325 # Pa
t = 274 # K# Binary mixture: methanol-cyclohexane
#0 = methanol, 1 = cyclohexane
x = np.asarray([0.0550, 0.945])
m = np.asarray([1.5255, 2.5303])
s = np.asarray([3.2300, 3.8499])
e = np.asarray([188.90, 278.11])
volAB = np.asarray([0.035176, 0.])
eAB = np.asarray([2899.5, 0.])
k_ij = np.asarray([[0, 0.051],
[0.051, 0]])
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij}
ref = 101325 # Pa
t = 298.15 # K
rho = 9368.90368222378 # mol m^-3 From density calculation with working PC-SAFT density function
calc = pcsaft_p(t, rho, x, pyargs)
if print_result:
print('\n########## Test with methanol-cyclohexane mixture ##########')
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-6
# Binary mixture: water-acetic acid
#0 = water, 1 = acetic acid
x = np.asarray([0.9898662364, 0.0101337636])
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])x = np.asarray([0.9898662364, 0.0101337636])
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]])
t = 403.574
s[0] = 3.8395 + 1.2828*np.exp(-0.0074944*t) - 1.3939*np.exp(-0.00056029*t)
pyargs = {'x':x, 'm':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB, 'k_ij':k_ij}
ref = 275000. # experimental bubble point pressure is 273722 Pa. source: Othmer, D. F.; Silvis, S. J.; Spiel, A. Ind. Eng. Chem., 1952, 44, 1864-72 Composition of vapors from boiling binary solutions pressure equilibrium still for studying water - acetic acid system
xv_ref = np.asarray([0.9923666645, 0.0076333355])
rho = 50902.748396021656
calc = pcsaft_p(t, rho, x, pyargs)
if print_result:
print('\n########## Test with water-acetic acid mixture ##########')
print('----- Bubble point pressure at %s K -----' % t)
print(' Liquid composition:', x)
print(' Reference pressure:', ref, 'Pa')
print(' PC-SAFT pressure:', calc, 'Pa')
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 1e-6
# NaCl in water
# 0 = Na+, 1 = Cl-, 2 = H2O
x = np.asarray([0.010579869455908, 0.010579869455908, 0.978840261088184])
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])print(' PC-SAFT:', calc, 'Pa')
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 1e-6
# 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}
ref = 101325 # Pa
t = 240 # K
rho = 15865.69021378 # mol m^-3 From density calculation with working PC-SAFT density function
calc = pcsaft_p(t, rho, x, pyargs)
if print_result:
print('\n########## Test with dimethyl ether ##########')
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-6
# Binary mixture: methanol-cyclohexane
#0 = methanol, 1 = cyclohexane
x = np.asarray([0.0550, 0.945])
m = np.asarray([1.5255, 2.5303])
s = np.asarray([3.2300, 3.8499])
e = np.asarray([188.90, 278.11])
volAB = np.asarray([0.035176, 0.])
eAB = np.asarray([2899.5, 0.])print(' PC-SAFT:', calc, 'Pa')
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 1e-6
# Acetic acid
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 = 101325 # Pa
t = 305 # K
rho = 16965.785548231426 # mol m^-3 From density calculation with working PC-SAFT density function
calc = pcsaft_p(t, rho, x, pyargs)
if print_result:
print('\n########## Test with acetic acid ##########')
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-6
# 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}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-6print(' PC-SAFT:', calc, 'Pa')
print(' Relative deviation:', (calc-ref)/ref*100, '%')
assert abs((calc-ref)/ref*100) < 1e-6
# Water
m = np.asarray([1.2047])
e = np.asarray([353.95])
volAB = np.asarray([0.0451])
eAB = np.asarray([2425.67])
ref = 101325 # Pa
t = 274 # K
s = np.asarray([2.7927 + 10.11*np.exp(-0.01775*t) - 1.417*np.exp(-0.01146*t)])
pyargs = {'m':m, 's':s, 'e':e, 'e_assoc':eAB, 'vol_a':volAB}
rho = 55476.441960470795 # mol m^-3 From density calculation with working PC-SAFT density function
calc = pcsaft_p(t, rho, x, pyargs)
if print_result:
print('\n########## Test with water ##########')
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-6
# Acetic acid
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}pcsaft
The PC-SAFT equation of state, including dipole, association and ion terms.
