import json
import matplotlib.pyplot as plt
import matplotlib as mpl
import pandas as pd
import numpy as np
import gSAFTmm as gSAFT
plt.style.use('classic')
plt.rcParams["font.family"] = "Times New Roman"
#NSW DATABANK
NaCl_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Sodium,Chlorine>")
LiI_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Lithium,Iodine>")
LiBr_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Lithium,Bromide>")
LiCl_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Lithium,Chlorine>")
KCl_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Potassium,Chlorine>")
RbBr_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Rubidium,Bromide>")
HI_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Hydronium,Iodine>")
HBr_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Hydronium,Bromide>")
KOH_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX_DIV.xml<water,Potassium,Hydroxyl>")
type_activity_coefficient = "asymmetric" # either symmetric or asymmetric
#################################################################################
z_ref = []
if type_activity_coefficient == "symmetric":
z_ref = [0.001, 1, 1]
else:
z_ref = [55.51, 0, 0]
#################################################################################
compounds_toString = ','.join(compounds)
system_string = "GC_Mie_Databank_TL_MW_050620.xml<" + compounds_toString + ">"
S = gSAFTmm.System(system_string)
file_name_temp = "activityCoeff_" + type_activity_coefficient + str(
T) + ',' + str(P) + '_' + compounds_toString + ".csv"
f_csv = open(
'./predicted_properties/liquid_activity_coefficient_fromgSAFT/' +
file_name_temp, "w")
#################################################################################
m_range = []
m_temp = m_low
while m_temp <= m_up:
m_range.append(m_temp)
m_temp += m_step
a = 'new_'
b = salts_name[i]
c = '_ED_calculated.json'
e = '_ED.json'
d = a + b + c
f = a + b + e
cat = salts_compounds[i * 2]
an = salts_compounds[i * 2 + 1]
wat = 'GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,'
#_NSW
end = '>'
gc = wat + cat + ',' + an + end
NSW = gSAFT.System(gc)
# print(NSW)
# with open(d) as json_data:
# data = json.load(json_data)
# tlist = list(zip(*data['BubblePressure']))
# tlist_oc = list(zip(*data['OsmoticCoefficient']))
# tlist_ld = list(zip(*data['SinglePhaseDensity']))
# T = tlist[0]
# VP_calculated = tlist[2]
# oc_calculated = tlist_oc[3]
# m_oc = tlist_oc[2]
# x_calculated = tlist_ld[2]
def saft_system(compounds_arr):
compounds_toString = ','.join(compounds_arr)
system_string = "GC_Mie_Databank_TL_MW_050620.xml<" + compounds_toString + ">"
return gSAFTmm.System(system_string)
import json
import matplotlib.pyplot as plt
import matplotlib as mpl
import pandas as pd
import numpy as np
import gSAFTmm as gSAFT
plt.style.use('classic')
plt.rcParams["font.family"] = "Times New Roman"
#NSW DATABANK
NaCl_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Sodium,Chlorine>")
LiI_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Lithium,Iodine>")
LiBr_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Lithium,Bromide>")
LiCl_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Lithium,Chlorine>")
KCl_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Potassium,Chlorine>")
RbBr_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Rubidium,Bromide>")
HI_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Hydronium,Iodine>")
HBr_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Hydronium,Bromide>")
KOH_NSW = gSAFT.System(
"GC_Mie_Databank_TL_18022020_NSW_17MX.xml<water,Potassium,Hydroxyl>")
NaI_NSW = gSAFT.System(
def get_dir(filename, compound):
return "./data/" + compound + "/" + filename
Pvap_file = func.get_file(get_dir(Pvap_filename, compound_name))
Vsatliq_file = func.get_file(get_dir(Vsatliq_filename, compound_name))
Vsatvap_file = func.get_file(get_dir(Vsatvap_filename, compound_name))
NMRcompound_file = func.get_file(get_dir(NMRcompound_filename, compound_name))
NMRreference_file = func.get_file(
get_dir(NMRreference_filename, reference_name))
## gSAFT system
Sys = gSAFTmm.System("GC_Mie_Databank_TL_MW_091120.xml<" + compound_name + ">")
## deviations (average values)
com_arr = func.get_NMR_arr(NMRcompound_file)
ref_arr = func.get_NMR_arr(NMRreference_file)
abs_dev = func.get_avg_abs_dev(com_arr, ref_arr)
rel_dev = func.get_avg_rel_dev(com_arr, ref_arr)
print(abs_dev, rel_dev)
## properties and AAD calculation
Pvap_data = func.get_prop_arr(Pvap_file, "Pvap")
Vsatliq_data = func.get_prop_arr(Vsatliq_file, "Vsatliq")