TY - JOUR
T1 - Modification of parameters in group contribution method to distinguish isomers based on information by Monte Carlo simulation
AU - Iwai, Yoshio
AU - Mori, Yasuhiko
AU - Uchida, Hirohisa
AU - Arai, Yasuhiko
N1 - Funding Information:
The authors gratefully acknowledge the financial support provided by `Research for the Future' Program (96P00401), The Japan Society for the Promotion of Science.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 1999
Y1 - 1999
N2 - The solubility of xylenol isomers, dimethylnaphthalene isomers, naphthol isomers, and anthracene and phenanthrene in supercritical carbon dioxide is calculated by the Predictive Soave-Redlich-Kwong (PSRK) equation of state proposed by Holderbaum and Gmehling, The UNIFAC group interaction parameters used in this model are modified to distinguish solubility of the isomers using radial distribution functions, gmn(r), of supercritical carbon dioxide around the sites of the isomers calculated from Monte Carlo simulation. The calculated solubility of isomers is improved by using the modified parameters.
AB - The solubility of xylenol isomers, dimethylnaphthalene isomers, naphthol isomers, and anthracene and phenanthrene in supercritical carbon dioxide is calculated by the Predictive Soave-Redlich-Kwong (PSRK) equation of state proposed by Holderbaum and Gmehling, The UNIFAC group interaction parameters used in this model are modified to distinguish solubility of the isomers using radial distribution functions, gmn(r), of supercritical carbon dioxide around the sites of the isomers calculated from Monte Carlo simulation. The calculated solubility of isomers is improved by using the modified parameters.
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U2 - 10.1016/s0378-3812(99)00080-1
DO - 10.1016/s0378-3812(99)00080-1
M3 - Conference article
AN - SCOPUS:0033150855
SN - 0378-3812
VL - 158-160
SP - 357
EP - 366
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
T2 - Proceedings of the 1998 8th International Conference on Properties and Phase Equilibria for Product and Process Design
Y2 - 26 April 1998 through 1 May 1998
ER -