z[0], Z))
# Calc both lnphi
Zmin = np.min(Z)
Zmax = np.max(Z)
ln_phi_z, Z = pr.checkG(b_i, a_mix, b_mix, sum_xiAij, Z, z)
d = ln_phi_z + np.log(z)
G_R.append(np.dot(d, z))
x_1.append(z[0])
lnphi_x1.append(ln_phi_z[0])
lnphi_x2.append(ln_phi_z[1])
# Plot higher G root as dotted line
if Z == Zmin:
ln_phi_max = pr.ln_phi_calc(b_i, a_mix, b_mix, sum_xiAij, Zmax)
d1 = ln_phi_max + np.log(z)
G_R2.append(np.dot(d1, z))
x_1_2.append(z[0])
lnphi_x1_2.append(ln_phi_max[0])
lnphi_x2_2.append(ln_phi_max[1])
elif Z == Zmax and Zmin > 0:
ln_phi_min = pr.ln_phi_calc(b_i, a_mix, b_mix, sum_xiAij, Zmin)
d1 = ln_phi_min + np.log(z)
G_R2.append(np.dot(d1, z))
x_1_2.append(z[0])
lnphi_x1_2.append(ln_phi_min[0])
lnphi_x2_2.append(ln_phi_min[1])
else:
sum_x_min = 0.736707 #0.001
sum_x_max = 0.736707 #10.
num_sum_x = 1
X = []
y = []
for a_mix in np.linspace(a_mix_min, a_mix_max, num_a_mix):
for b_mix in np.linspace(b_mix_min, b_mix_max, num_b_mix):
# Check if single root
Z = pr.Z_roots_calc(a_mix, b_mix)
if len(Z) > 1:
continue
else:
for b_i in np.linspace(b_i_min, b_i_max, num_b_i):
for sum_xjAij in np.linspace(sum_x_min, sum_x_max,
num_sum_x):
# Get lnphi
lnphi = pr.ln_phi_calc(b_i, a_mix, b_mix, sum_xjAij, Z)
# Store
X.append(a_mix)
y.append(lnphi)
plt.plot(X, y, 'ro')
plt.xlabel('a_mix')
plt.ylabel('lnphi')
plt.title('Lnphi vs a_mix, all else constant')
plt.show()
print(X)
print(y)
print('{} %'.format(itx / num_P * 100))
for T in np.linspace(T_min, T_max, num_T):
Tr = T / Tc
# Get all ai, bi values
a_i, b_i = pr.aibi(P, T, w, Pr, Tr, Pc, Tc)
# Get Vw mixing, part with BIPs and square roots
Am = pr.Vw(Nc, a_i, BIP)
for x[0] in np.linspace(x_nC4_min, x_nC4_max, num_x_nC4):
x[1] = 1 - x[0]
sum_xiAij = pr.sum_a_interations(Nc, x, Am)
a_mix = pr.am(x, sum_xiAij)
b_mix = pr.bm(x, b_i)
# All EOS variables defined, solve EOS
Z = pr.Z_roots_calc(a_mix, b_mix)
#todo get this to reject multiple positive real roots.
# If more than one root, get ln_phi and root which correspond to lowest Gibbs energy
if len(Z) > 1 and min(Z) > 0:
#print('2 positive real roots at P = {} bar, T = {} K.'.format(P,T))
continue
else:
Z = max(Z)
ln_phi_x = pr.ln_phi_calc(b_i, a_mix, b_mix, sum_xiAij, Z)
data_writer(datafilename, a_mix, b_mix, b_i[1],
sum_xiAij[1], ln_phi_x[1])
sum_x_min = 0.001
sum_x_max = 10.
num_sum_x = 100
for itx, a_mix in enumerate(np.linspace(a_mix_min, a_mix_max, num_a_mix)):
print('{} %'.format(itx / num_a_mix * 100)) # Approximate progress
for b_mix in np.linspace(b_mix_min, b_mix_max, num_b_mix):
# Calc Z
Z = pr.Z_roots_calc(a_mix, b_mix)
if len(Z) > 1 and (0 < max(Z) < 0.3074
): # Is this needed? Has not happened yet.
print('Zmax in [0, 0.3074]')
# Liquid root
if 0 < min(Z) < 0.3074:
for b_i in np.linspace(b_i_min, b_i_max, num_b_i):
for sum_xjAij in np.linspace(sum_x_min, sum_x_max,
num_sum_x):
lnphi = pr.ln_phi_calc(b_i, a_mix, b_mix, sum_xjAij,
min(Z))
data_writer(datafilename[0], a_mix, b_mix, b_i,
sum_xjAij, lnphi)
# Vapor root
if 0.3074 < max(Z):
for b_i in np.linspace(b_i_min, b_i_max, num_b_i):
for sum_xjAij in np.linspace(sum_x_min, sum_x_max,
num_sum_x):
lnphi = pr.ln_phi_calc(b_i, a_mix, b_mix, sum_xjAij,
max(Z))
data_writer(datafilename[1], a_mix, b_mix, b_i,
sum_xjAij, lnphi)