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8320930 
Meetings & Symposia 
Phase equilibria of polyaromatic hydrocarbons by hybrid Monte Carlo Wang-Landau simulations 
Hicks, JM; Magness, A; Desgranges, C; Delhommelle, J 
2011 
0 
Abstracts of Papers of the American Chemical Society
ISSN: 0065-7727 
Denver, CO 
242nd ACS National Meeting and Exposition 
English 
Using a combination of Hybrid Monte Carlo simulations in the isothermal-isobaric ensemble with a Wang-Landau sampling, we parametrize a force field for polyaromatic hydrocarbons (PAHs). The proposed force field gives an accurate description of the vapour-liquid equilibria of naphthalene, phenanthrene and anthracene. In particular, the model yields a better account of the dependence of the vapour pressure on temperature than existing models.