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Fluid Phase Equilibria, Vol.220, No.1, 1-6, 2004
Molecular simulation of vapor-liquid equilibria of toxic gases
In this paper, we derived the potential parameters for three toxic gases, hydrogen sulfide, phosgene and nitrous oxide, modeled by the effective Stockmayer potential model proposed by Gao et al. [Fluid Phase Equilib. 137 (1997) 87]. The vapor-liquid equilibria (VLE) of these substances have been extensively investigated over a wide range of temperatures by the Gibbs ensemble Monte Carlo (GEMC) technique. The simulated saturated densities and pressures are in good agreement with experimental data. The critical properties obtained by regression of the simulated data also agree well with the experimental values. The present work demonstrates that the effective Stockmayer potential can describe well the toxic gases concerned. (C) 2004 Elsevier B.V. All rights reserved.
Keywords:molecular simulation;toxic substances;vapor-liquid equilibria;critical property;Gibbs ensemble;Stockmayer potential