Add MOSCED for infinite dilution activity coefficients

tests/Data/mosced_compounds.txt

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+1,1,1-trichloroethane
+1,1-dichloroethane
+1,2-dichloroethane
+1,5-dimethyl-2-pyrrolidinone
+1-butanol
+1-chlorobutane
+1-ethylpyrrolidin-2-one
+1-hexanol
+1-hexene
+1-nitropropane
+1-octanol
+1-octene
+1-pentanol
+1-pentene
+1-phenyl-1-butanone
+1-propanol
+2,2,4-trimethylpentane
+2,2-dimethylbutane
+2,2-dimethylpentane
+2,3,4-trimethylpentane
+2,3-dimethylbutane
+2,4-dimethylpentane
+2,5-dimethylhexane
+2,6-dimethylpyridine
+2-butanol
+2-butanone
+2-ethoxyethanol
+2-heptanone
+2-methyl-1-propanol
+2-methyl-2-propanol
+2-methylpentane
+2-nitropropane
+2-pentanone
+2-propanol
+2-pyrrolidone
+3-methylhexane
+3-methylpentane
+4-methyl-2-pentanone
+[emin][(CF3SO2)2N]
+[emmin][(CF3SO2)2N]
+acetaldehyde
+acetic acid
+acetone
+acetonitrile
+acetophenone
+alpha-pinene
+aniline
+anisole
+argon
+benzene
+benzonitrile
+benzyl acetate
+benzyl alcohol
+bromobenzene
+bromoethane
+butanal
+butane
+butanenitrile
+butyl acetate
+butylbenzene
+carbon dioxide
+carbon disulfide
+carbon monoxide
+carbon tetrachloride
+chlorobenzene
+chloroform
+cycloheptane
+cyclohexane
+cyclohexanone
+cyclooctane
+cyclopentane
+decane
+dibutyl ether
+dichloromethane
+diethyl ether
+diethyl phthalate
+diiodomethane
+diisopropyl ether
+dimethyl carbonate
+dioxane
+dipropyl ether
+DMF
+DMSO
+dodecane
+epsilon-caprolactone
+ethanol
+ethyl acetate
+ethyl benzoate
+ethylbenzene
+ethylcyclohexane
+glutaronitrile
+heptane
+hexadecane
+hexane
+iodoethane
+iodomethane
+isopentane
+isopropylbenzene
+m-cresol
+methanol
+methyl acetate
+methyl formate
+methyl tert-butyl ether
+methylcyclohexane
+methylcyclopentane
+N,N-dibutylformamide
+N,N-diethylacetamide
+N,N-dimethylacetamide
+N-Ethylacetamide
+N-formylmorpholine
+N-methylacetamide
+N-methylformamide
+N-methylpyrrolidone
+nitrobenzene
+nitroethane
+nitrogen
+nitromethane
+nonane
+octane
+oxygen
+p-xylene
+pentane
+phenol
+propane
+propanenitrile
+propyl acetate
+pyridine
+quinoline
+squalane
+sulfolane
+tetradecane
+tetraethylene glycol dimethyl ether
+tetrahydrofuran
+toluene
+tributyl phosphate
+trichloroethylene
+triethylamine
+water

tests/test_mosced.py

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+# -*- coding: utf-8 -*-
+"""
+test MOSCED
+author: Edgar Sanchez
+"""
+
+from bs4 import BeautifulSoup
+import requests
+import pandas as pd
+import numpy as np
+from tqdm import tqdm
+from thermo.mosced import MOSCED
+from thermo.mosced import mosced_params_2005
+import os
+
+
+### --- Get MOSCED predictions from DDBST http://ddbonline.ddbst.com/MOSCEDCalculation/MOSCEDCGI.exe
+# Inchikeys and names are both in the same order
+
+def get_gamma_MOSCED_DDB(solvent, solute, T):
+    website_link = 'http://ddbonline.ddbst.com/MOSCEDCalculation/MOSCEDCGI.exe?component1=' \
+        + solvent +'&component2='+ solute +'&temperatures=' + str(T)
+    webpage = requests.get(website_link)
+    soup    = BeautifulSoup(webpage.content, 'html.parser')
+    table_info = soup.findAll(class_="tableformat_no_width")[1]
+    df        = pd.read_html(str(table_info))[0]
+    gamma = df.iloc[0,2]
+
+    return gamma
+
+if not os.path.isfile('Data/MOSCED_DDB.csv'):
+    with open('Data/mosced_compounds.txt', 'r') as f:
+        names = f.readlines()
+
+    gammas_DDB = np.zeros((len(names), len(names)))
+
+    for i, name in enumerate(names):
+        print('-'*60)
+        print('Solvent: ', i+1)
+        if i == len(names)-1:
+            solvent = name
+        else:
+            solvent = name[:-1]
+        for j, name in enumerate(tqdm(names)):
+            if j == len(names)-1:
+                solute = name
+            else:
+                solute = name[:-1]
+            if solvent == solute:
+                gamma = 1.
+            else:
+                gamma = get_gamma_MOSCED_DDB(solvent, solute, T=298.15)
+            gammas_DDB[i,j] = gamma
+    df = pd.DataFrame(gammas_DDB)
+    df.to_csv('Data/MOSCED_DDB.csv')
+else:
+    gammas_DDB = pd.read_csv('Data/MOSCED_DDB.csv', index_col=0).values
+
+### --- Get MOSCED predictions with local implementation
+
+gammas_local = np.zeros(gammas_DDB.shape)
+
+binary_sys = MOSCED()
+for i, solvent in enumerate(mosced_params_2005):
+    solvent_params = binary_sys.get_mosced_params(solvent)
+    for j, solute in enumerate(mosced_params_2005):
+        solute_params = binary_sys.get_mosced_params(solute)
+        binary_sys.load_mosced_parameters(298.15, solvent_params, solute_params)
+        gammas_local[i,j] = binary_sys.gamma_infinite_dilution()
+
+        error = gammas_DDB[i,j] - np.round(gammas_local[i,j],2)
+        if error > 100:
+            with open('Data/mosced_compounds.txt', 'r') as f:
+                names = f.readlines()
+            print('-'*50)
+            print(i,j)
+            print(gammas_DDB[i,j])
+            print(np.round(gammas_local[i,j],2))
+            print(error)
+            print(solvent)
+            print(solute)
+            print(names[i])
+            print(names[j])
+
+
+df = pd.DataFrame(gammas_local)
+df.to_csv('Data/MOSCED_local.csv')
+
+error = gammas_DDB - np.round(gammas_local,2)
+df = pd.DataFrame(error)
+df.to_csv('Data/MOSCED_error.csv')
+
+
+
+
+
+
+
+
+
+
+
+