Implementation of polar SAFT-VR Mie

database/SAFT/SAFTVRMie/SAFTVRMieGV/SAFTVRMieGV_assoc.csv

@@ -0,0 +1,11 @@
+Clapeyron Database File,,,,,,,,
+SaftVRMieGV Assoc Parameters,,,,,,,,
+species1,SMILES1,site1,species2,SMILES2,site2,epsilon_assoc,bondvol,source
+ethanol,CCO,H,ethanol,CCO,e,2833.7,0.34558,10.1063/1.4819786
+propanol~|~1-propanol~|~propan-1-ol,CCCO,H,propanol~|~1-propanol~|~propan-1-ol,CCCO,e,2097.9,6.2309e-29,10.1016/j.fluid.2015.12.041
+butanol~|~n-butanol~|~1-butanol~|~butan-1-ol,CCCCO,H,butanol~|~n-butanol~|~1-butanol~|~butan-1-ol,CCCCO,e,2097.9,6.2309e-29,10.1016/j.fluid.2015.12.041
+water,O,H,water,O,e,1985.4,1.0169e-28,10.1080/00268976.2015.1029027
+methanol,CO,H,methanol,CO,e,2062.1,1.0657e-28,10.1016/j.fluid.2015.12.041
+methanol,CO,H,water,O,e,1993.5,1.0411e-28,10.1016/j.fluid.2015.12.041
+methanol,CO,e,water,O,H,1993.5,1.0411e-28,10.1016/j.fluid.2015.12.041
+water,O,e,carbon dioxide,O=C(=O),H,1398.1,9.1419e-29,10.1016/j.fluid.2015.12.041

database/SAFT/SAFTVRMie/SAFTVRMieGV/SAFTVRMieGV_like.csv

@@ -0,0 +1,44 @@
+Clapeyron Database File,,,,,,,,,,,,,,
+SAFTVRMieGV Like Parameters,,,,,,,,,,,,,,
+species,DIPPR Number,Mw,segment,sigma,epsilon,lambda_r,lambda_a,n_H,n_e,dipole,quadrupole,np,nQ,source
+methane,,16.04,1,3.737,152.58,12.504,6,0,0,0,0,0,0,10.1016/j.fluid.2015.12.044
+ethane,,30.07,1.4373,3.7257,206.12,12.4,6,0,0,0,0,0,0,10.1063/1.4819786
+propane~|~n-propane,,44.1,1.6845,3.9056,239.89,13.006,6,0,0,0,0,0,0,10.1063/1.4819786
+butane~|~n-butane,,58.12,1.8514,4.0887,273.64,13.65,6,0,0,0,0,0,0,10.1063/1.4819786
+pentane~|~n-pentane,,72.15,1.9606,4.2928,321.94,15.847,6,0,0,0,0,0,0,10.1063/1.4819786
+hexane~|~n-hexane,,86.177,2.1097,4.423,354.38,17.203,6,0,0,0,0,0,0,10.1063/1.4819786
+heptane~|~n-heptane,,100.204,2.3949,4.4282,358.51,17.092,6,0,0,0,0,0,0,10.1063/1.4819786
+octane~|~n-octane,,114.231,2.6253,4.4696,369.18,17.378,6,0,0,0,0,0,0,10.1063/1.4819786
+nonane~|~n-nonane,,128.258,2.8099,4.5334,387.55,18.324,6,0,0,0,0,0,0,10.1063/1.4819786
+decane~|~n-decane,,142.285,2.9976,4.589,400.79,18.885,6,0,0,0,0,0,0,10.1063/1.4819786
+dodecane~|~n-dodecane,,156.312,3.2519,4.7484,437.72,20.862,6,0,0,0,0,0,0,10.1063/1.4819786
+pentadecane~|~n-pentadecane,,212.421,3.9325,4.7738,444.51,20.822,6,0,0,0,0,0,0,10.1063/1.4819786
+eicosane~|~n-eicosane,,282.5475,4.8794,4.8788,475.76,22.926,6,0,0,0,0,0,0,10.1063/1.4819786
+acetone,,58.08,2.3593,3.4778,251.047,12.3835,6,0,0,2.88,0,1.2389,0,10.1016/j.fluid.2017.09.027
+2-butanone,,72.11,2.5585,3.6394,260.956,12.304,6,0,0,2.76,0,1.5638,0,10.1016/j.fluid.2017.09.027
+2-pentanone,,86.13,2.6093,3.8494,297.363,13.8669,6,0,0,2.77,0,1.7869,0,10.1016/j.fluid.2017.09.027
+3-pentanone,,86.13,2.3771,3.984,329.238,16.8726,6,0,0,2.82,0,2.216,0,10.1016/j.fluid.2017.09.027
+2-heptanone,,114.1,3.4465,3.8386,276.968,11.9113,6,0,0,2.61,0,1.9211,0,10.1016/j.fluid.2017.09.027
+3-heptanone,,114.1,3.4857,3.8101,293.744,12.7967,6,0,0,2.81,0,0.6449,0,10.1016/j.fluid.2017.09.027
+4-heptanone,,114.1,2.7414,4.1391,332.124,14.6402,6,0,0,2.68,0,2.1229,0,10.1016/j.fluid.2017.09.027
+methyl formate,,60.05,2.617,3.1162,208.666,10.3869,6,0,0,1.77,0,1.9084,0,10.1016/j.fluid.2017.09.027
+ethyl formate,,74.08,2.7158,3.3775,221.984,10.8664,6,0,0,1.93,0,2.3195,0,10.1016/j.fluid.2017.09.027
+methyl acetate,,74.08,3.031,3.232,216.275,10.5774,6,0,0,1.68,0,2.2498,0,10.1016/j.fluid.2017.09.027
+propyl formate,,88.11,3.1523,3.4336,226.314,10.5945,6,0,0,1.91,0,2.1136,0,10.1016/j.fluid.2017.09.027
+ethyl acetate,,88.11,2.9332,3.5434,254.629,12.7101,6,0,0,1.78,0,3.2674,0,10.1016/j.fluid.2017.09.027
+methyl propanoate,,88.11,3.5254,3.2761,216.018,10.3199,6,0,0,1.7,0,1.094,0,10.1016/j.fluid.2017.09.027
+butyl formate,,102.1,2.5794,3.9668,332.046,16.5322,6,0,0,2.02,0,3.4987,0,10.1016/j.fluid.2017.09.027
+propyl acetate,,102.1,3.1868,3.6507,260.878,12.5111,6,0,0,1.79,0,3.5139,0,10.1016/j.fluid.2017.09.027
+ethyl propanoate,,102.1,3.1451,3.6671,267.25,12.8094,6,0,0,1.75,0,3.1965,0,10.1016/j.fluid.2017.09.027
+methyl butanoate,,102.1,3.0564,3.6918,272.843,12.6336,6,0,0,1.72,0,3.06612,0,10.1016/j.fluid.2017.09.027
+pentyl formate,,116.2,3.1884,3.8661,288.207,13.2007,6,0,0,1.9,0,4.1093,0,10.1016/j.fluid.2017.09.027
+butyl acetate,,116.2,3.1907,3.8501,293.024,13.823,6,0,0,1.84,0,4.0503,0,10.1016/j.fluid.2017.09.027
+propyl propanoate,,116.2,2.8671,4.0225,331.304,16.2168,6,0,0,1.79,0,4.2672,0,10.1016/j.fluid.2017.09.027
+ethyl butanoate,,116.2,2.5736,4.1891,335.846,15.3695,6,0,0,1.81,0,4.3293,0,10.1016/j.fluid.2017.09.027
+methyl valerate,,116.2,2.7511,4.0646,332.541,15.2862,6,0,0,1.62,0,4.3386,0,10.1016/j.fluid.2017.09.027
+diethyl ether,,74.12,2.6069,3.7032,239.234,12.0284,6,0,0,1.15,0,2.2558,0,10.1016/j.fluid.2017.09.027
+di-n-propyl ether,,102.18,2.3226,4.3583,356.304,17.3103,6,0,0,1.21,0,3.4305,0,10.1016/j.fluid.2017.09.027
+butyl ethyl ether,,102.18,2.8687,4.0139,295.481,14.1883,6,0,0,1.22,0,1.6563,0,10.1016/j.fluid.2017.09.027
+dibutyl ether,,130.23,2.9364,4.3564,363.111,17.4393,6,0,0,1.17,0,3.9749,0,10.1016/j.fluid.2017.09.027
+carbon dioxide,,44.01,1.4398,3.2851,170.54,12.878,6,0,0,0,4.3,0,1.2123,10.1021/acs.jced.0c00705
+benzene,,78.114,2.1583,3.8637,293.17,11.154,6,0,0,0,9,0,0.3918,10.1021/acs.jced.0c00705

database/SAFT/SAFTVRMie/SAFTVRMieGV/SAFTVRMieGV_unlike.csv

@@ -0,0 +1,3 @@
+Clapeyron Database File,,,,,,
+SAFTVRMieGV Unlike Parameters,,,,,,
+species1,SMILES1,species2,SMILES2,epsilon,lambda_r,source

src/Clapeyron.jl

@@ -185,6 +185,7 @@ include("models/SAFT/SAFTVRMie/SAFTVRMie.jl")
 include("models/SAFT/SAFTVRMie/variants/SAFTVRQMie.jl")
 include("models/SAFT/SAFTVRMie/variants/SAFTVRMie15.jl")
 include("models/SAFT/SAFTVRMie/variants/SAFTVRSMie.jl")
+include("models/SAFT/SAFTVRMie/variants/SAFTVRMieGV.jl")
 include("models/SAFT/SAFTgammaMie/SAFTgammaMie.jl")
 include("models/SAFT/SAFTgammaMie/variants/structSAFTgammaMie.jl")
 include("models/SAFT/CKSAFT/CKSAFT.jl")