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Title: Phase behavior of a hard sphere interaction site model of benzene

Abstract

We present a study of the phase diagram for a hard sphere interaction site model of benzene using Monte Carlo computer simulation. The investigation considered the fluid phase and three types of solid phases. Two of these are similar to experimentally determined structures of benzene and the third is a structure which allows the system to reach a high packing density at high pressure through a columnar-like arrangement of the molecules. Extensive calculations of the solid and fluid thermodynamic properties were made. The results show that, for the solid phase, the structure which enables the closest packing of molecules is the most stable one. The solid structures similar to those of benzene, while apparently mechanically stable, were found to be thermodynamically metastable for this purely hard core system. The simulation results have been used to test the accuracy of the cell theory for the solid phase and an equation of state for the fluid phase due to Boublik, as well as phase diagram predictions obtained by using these approximations in combination. (c) 2000 American Institute of Physics.

Authors:
 [1];  [1]
  1. Department of Chemical Engineering, University of Massachusetts, Amherst, Massachusetts 01003 (United States)
Publication Date:
OSTI Identifier:
20216379
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 112; Journal Issue: 20; Other Information: PBD: 22 May 2000; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HARD-SPHERE MODEL; BENZENE; PHASE DIAGRAMS; MONTE CARLO METHOD; HIGH PRESSURE; SIMULATION; THERMODYNAMIC PROPERTIES; PHYSICAL CHEMISTRY; THEORETICAL DATA

Citation Formats

Schroer, J. W., and Monson, P. A. Phase behavior of a hard sphere interaction site model of benzene. United States: N. p., 2000. Web. doi:10.1063/1.481508.
Schroer, J. W., & Monson, P. A. Phase behavior of a hard sphere interaction site model of benzene. United States. doi:10.1063/1.481508.
Schroer, J. W., and Monson, P. A. Mon . "Phase behavior of a hard sphere interaction site model of benzene". United States. doi:10.1063/1.481508.
@article{osti_20216379,
title = {Phase behavior of a hard sphere interaction site model of benzene},
author = {Schroer, J. W. and Monson, P. A.},
abstractNote = {We present a study of the phase diagram for a hard sphere interaction site model of benzene using Monte Carlo computer simulation. The investigation considered the fluid phase and three types of solid phases. Two of these are similar to experimentally determined structures of benzene and the third is a structure which allows the system to reach a high packing density at high pressure through a columnar-like arrangement of the molecules. Extensive calculations of the solid and fluid thermodynamic properties were made. The results show that, for the solid phase, the structure which enables the closest packing of molecules is the most stable one. The solid structures similar to those of benzene, while apparently mechanically stable, were found to be thermodynamically metastable for this purely hard core system. The simulation results have been used to test the accuracy of the cell theory for the solid phase and an equation of state for the fluid phase due to Boublik, as well as phase diagram predictions obtained by using these approximations in combination. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.481508},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 20,
volume = 112,
place = {United States},
year = {2000},
month = {5}
}