def test_gres():
"""Test the residual Gibbs energy function to see if it is working correctly."""
print('------ 325 K ------')
print('\t\t\t PC-SAFT\t Reference')
t = 325 # K
p = 101325 # Pa
# all reference values are from PC-SAFT implemented in Aspen Plus
# Toluene ----------
x = np.asarray([1.])
m = np.asarray([2.8149])
s = np.asarray([3.7169])
e = np.asarray([285.69])
pyargs = {}
den = pcsaft_den(x, m, s, e, t, p, pyargs, phase='liq')
calc = pcsaft_gres(x, m, s, e, t, den, pyargs)
print('Toluene, liquid:\t\t', calc, -5489.384, 'J/mol')
den = pcsaft_den(x, m, s, e, t, p, pyargs, phase='vap')
calc = pcsaft_gres(x, m, s, e, t, den, pyargs)
print('Toluene, vapor:\t\t', calc, -130.6339, 'J/mol')
# 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 = {'e_assoc': eAB, 'vol_a': volAB}
den = pcsaft_den(x, m, s, e, t, p, pyargs, phase='liq')
calc = pcsaft_gres(x, m, s, e, t, den, pyargs)
print('Acetic acid, liquid:\t\t', calc, -7038.004, 'J/mol')
den = pcsaft_den(x, m, s, e, t, p, pyargs, phase='vap')
calc = pcsaft_gres(x, m, s, e, t, den, pyargs)
print('Acetic acid, vapor:\t\t', calc, -2109.459, 'J/mol')
# Butyl acetate ---------
m = np.asarray([2.76462805])
s = np.asarray([4.02244938])
e = np.asarray([263.69902915])
dpm = np.asarray([1.84])
dip_num = np.asarray([4.99688339])
pyargs = {'dipm': dpm, 'dip_num': dip_num}
den = pcsaft_den(x, m, s, e, t, p, pyargs, phase='liq')
calc = pcsaft_gres(x, m, s, e, t, den, pyargs)
print('Butyl acetate, liquid:\t', calc, -8030.709, 'J/mol')
den = pcsaft_den(x, m, s, e, t, p, pyargs, phase='vap')
calc = pcsaft_gres(x, m, s, e, t, den, pyargs)
print('Butyl acetate, vapor:\t\t', calc, -179.7519, 'J/mol')
return None
def test_gres():
"""Test the residual Gibbs energy function to see if it is working correctly."""
print('------ 325 K ------')
print('\t\t\t PC-SAFT\t Reference')
t = 325 # K
p = 101325 # Pa
# all reference values are from PC-SAFT implemented in Aspen Plus
# Toluene ----------
x = np.asarray([1.])
m = np.asarray([2.8149])
s = np.asarray([3.7169])
e = np.asarray([285.69])
den = pcsaft_den(x, m, s, e, t, p, phase='liq')
calc = pcsaft_gres(x, m, s, e, t, den)
print('Toluene, liquid:\t\t', calc, -5489.384, 'J/mol')
den = pcsaft_den(x, m, s, e, t, p, phase='vap')
calc = pcsaft_gres(x, m, s, e, t, den)
print('Toluene, vapor:\t\t', calc, -130.6339, 'J/mol')
# 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])
den = pcsaft_den(x, m, s, e, t, p, phase='liq', e_assoc=eAB, vol_a=volAB)
calc = pcsaft_gres(x, m, s, e, t, den, e_assoc=eAB, vol_a=volAB)
print('Acetic acid, liquid:\t\t', calc, -7038.004, 'J/mol')
den = pcsaft_den(x, m, s, e, t, p, phase='vap', e_assoc=eAB, vol_a=volAB)
calc = pcsaft_gres(x, m, s, e, t, den, e_assoc=eAB, vol_a=volAB)
print('Acetic acid, vapor:\t\t', calc, -2109.459, 'J/mol')
# 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])
den = pcsaft_den(x, m, s, e, t, p, phase='liq', dipm=dpm, dip_num=dip_num)
calc = pcsaft_gres(x, m, s, e, t, den, dipm=dpm, dip_num=dip_num)
print('dimethyl ether, liquid:\t', calc, -6205.02, 'J/mol')
den = pcsaft_den(x, m, s, e, t, p, phase='vap', dipm=dpm, dip_num=dip_num)
calc = pcsaft_gres(x, m, s, e, t, den, dipm=dpm, dip_num=dip_num)
print('dimethyl ether, vapor:\t\t', calc, -31.6322, 'J/mol')
return None
def gres(x, m, s, e, t=325, p=101325):
den = pcsaft_den(x, m, s, e, t, p, phase='liq')
calc = pcsaft_gres(x, m, s, e, t, den)
return calc