TY - JOUR
T1 - Monte Carlo simulation of solubilities of naphthalene, phenanthrene, and anthracene in supercritical fluids
AU - Iwai, Yoshio
AU - Uchida, Hirohisa
AU - Arai, Yasuhiko
AU - Mori, Yasuhiko
N1 - Funding Information:
We gratefully acknowledge the financial support provided by `Research for the Future' Program (96P00401), The Japan Society for the Promotion of Science. We thank the Computer Center, Institute for Molecular Science, Okazaki National Research Institutes for the use of the NEC HSP, and the Supercomputer Center, Institute for Solid State Physics, University of Tokyo for the use of the FACOM VPP500. H.U. is the Research Fellow of the Japan Society for the Promotion of Science (JSPS) for Young Scientists.
PY - 1998/2
Y1 - 1998/2
N2 - Monte Carlo method was applied to calculate the solubilities of naphthalene, phenanthrene, and anthracene in supercritical carbon dioxide, ethane, and ethylene. Supercritical fluids were treated as single-site molecules and aromatic compounds were treated as two-site (two benzene groups) or three-site (three benzene groups) molecules. The Lennard-Jones potential was used as the site-site potential. A modified test particle method was used to calculate the residual chemical potential of aromatic compounds in supercritical fluids based on the NVT canonical ensemble. The calculated results of solubilities show good agreement with the experimental values. Moreover, the solubilities of isomers can be distinguished by the present site model and common potential parameters. The microscopic structures of supercritical carbon dioxide around phenanthrene and anthracene are found to be different by calculation of the radial distribution functions.
AB - Monte Carlo method was applied to calculate the solubilities of naphthalene, phenanthrene, and anthracene in supercritical carbon dioxide, ethane, and ethylene. Supercritical fluids were treated as single-site molecules and aromatic compounds were treated as two-site (two benzene groups) or three-site (three benzene groups) molecules. The Lennard-Jones potential was used as the site-site potential. A modified test particle method was used to calculate the residual chemical potential of aromatic compounds in supercritical fluids based on the NVT canonical ensemble. The calculated results of solubilities show good agreement with the experimental values. Moreover, the solubilities of isomers can be distinguished by the present site model and common potential parameters. The microscopic structures of supercritical carbon dioxide around phenanthrene and anthracene are found to be different by calculation of the radial distribution functions.
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U2 - 10.1016/S0378-3812(97)00262-8
DO - 10.1016/S0378-3812(97)00262-8
M3 - Conference article
AN - SCOPUS:0031999075
SN - 0378-3812
VL - 144
SP - 233
EP - 244
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
IS - 1-2
T2 - Proceedings of the 1997 2nd International Symposium on Molecular Thermodynamics and Molecular Simulation, MTMS'97
Y2 - 12 January 1997 through 15 January 1997
ER -