def GibbsCalculation(XSolution):
# print
# print
# print ' = = = = = = BEGIN OF THE GIBBS CALCULATIONS = = = = = = = = = = '
# print
# print
ThT.ReadSet_Global_Variables() # reading the external file
""" Populating the MFRAC array that will be used throughout the calculation. In this thermodynamic module,
MFRAC contains the mole fraction of all components in the vapour (0:Nc-1) and liquid (Nc:Nc*Np)
phases. This function has XSolution[0:Nc] as an input and it contains the Nc-1 mole fractions
of copmponents at the liquid phase and molar fraction of liquid phase. """
MFrac = [0. for i in range(ThT.NComp * ThT.NPhase)
] # create an a array with 0 values for the MFrac
Lphase = XSolution[ThT.NComp - 1]
Vphase = 1. - Lphase
Sum1 = 0.
inc = 0
for icomp in xrange(ThT.NComp, ThT.NComp *
ThT.NPhase): # Determining MFrac @ Liquid Phase
if icomp < ThT.NComp * ThT.NPhase - 1:
MFrac[icomp] = XSolution[inc]
Sum1 = Sum1 + MFrac[icomp]
inc += 1
MFrac[ThT.NComp * ThT.NPhase -
1] = 1. - Sum1 # Determining MFrac @ Liquid Phase (last component)
Sum2 = 0.
for icomp in range(ThT.NComp - 1): # Determining MFrac @ Vapour phase
MFrac[icomp] = (ThT.Z_Feed[icomp] -
Lphase * MFrac[ThT.NComp + icomp]) / Vphase
Sum2 = Sum2 + MFrac[icomp]
MFrac[ThT.NComp -
1] = 1. - Sum2 # Determining MFrac @ Vapour Phase (last component
# For debugging
# pdb.set_trace()
ChemPot = Call_Calc_ChemPot(
MFrac) # ChemPot has dimension (NPhase * NComp)
#MolarGibbs = -Call_Calc_Gibbs( MFrac, ChemPot )
MolarGibbs = Call_Calc_Gibbs(MFrac, ChemPot)
return MolarGibbs, ThT.Z_Feed
import calculate_fi_test as fi
import calculate_terms_test as terms
import calculate_chemical_potential_test as chemp
import pylab as pl
from mpl_toolkits.mplot3d import axes3d
import matplotlib.pyplot as plt
from matplotlib import cm
import time
print
print
print ' = = = = = = = = = = = = = = = = = = = = = = = = = BEGIN OF THE GIBBS CALCULATIONS = = = = = = = = = = = = = = = = = = = = = = = = '
print
print
ThT.ReadSet_Global_Variables() # reading the external file
MFrac = [0. for i in range(ThT.NComp * ThT.NPhase)
] # create an a array with 0 values for the MFrac
c1 = np.linspace(0.74535, 0.9999, 100) # + - 25%
#c1 = np.linspace(0.7478, 0.9999, 10)
#c1 = np.linspace(0.7487, 0.9999, 10)
#c1 = np.linspace(0.7499, 0.9999, 10)
c2 = []
#c2 = np.linspace(0.5891, 0.9818, 5 )
for x in c1:
c2.append(1.0 - x)
c2 = np.array(c2)
import sys import thermotools_test as ThT import EOS_PR_test as PR import time #import matplotlib.pyplot as plt print print print ' = = = = = = = = = = = = = = = = = = = = = = = = = BEGIN OF THE GIBBS CALCULATIONS = = = = = = = = = = = = = = = = = = = = = = = = ' print print # = = = = = = = = = = = = = = = = = = = = = = = = = Reading Input data from external file = = = = = = = = = = = = = = = = = = = = = = = = = Rconst = 8.314 # Gas constant [J/(gmol.K)] ThT.ReadSet_Global_Variables() MFrac = [0. for i in range(ThT.NComp * ThT.NPhase)] print ' the initial molar fraction before reading from the input.dat is', MFrac # declare a vector with MFrac values - molar fraction MFrac[0] = 0.40 MFrac[1] = 0.20 # Vapour phase MFrac[2] = 0.10 MFrac[3] = 0.10 # Liquid phase print print ' ---------------------------------------------------------------------------------------------------------------------' # we have already declare the type and number of species from the input.dat
term2 = (1 / terms.BM(frac)) * q * (z - 1)
term3 = (0.5 / np.sqrt(2)) * (
(1 / terms.AM(frac)) * d * ThT.Rconst * ThT.T_System[0]) - (
(1 / terms.BM(frac)) * q)
term4 = np.log((z / terms.B(frac) + 1 - np.sqrt(2)) /
(z / terms.B(frac) + 1 + np.sqrt(2)))
print ' term1 = ', term1, z, frac[i]
print ' term2 = ', term2
print ' term3 = ', term3
print ' term4 = ', term4
lnfi[i] = term1 + term2 + term3 * term4
print ' fi = ', lnfi[i], ' for the MFrac = ', frac[i]
return lnfi
'''
ThT.ReadSet_Global_Variables()
MFrac = [ 0. for i in range( ThT.NComp ) ]
print ' the initial molar fraction before reading from the input.dat is ', MFrac
# declare a vector with MFrac values - molar fraction
MFrac[ 0 ] = 0.40; MFrac[ 1 ] = 0.20; # Vapour phase
#MFrac[ 2 ] = 0.10; MFrac[ 3 ] = 0.10; # Liquid phase
iphase = 0
phi = CALC_FI( iphase, MFrac )
print 'ln_phi = ', phi
'''