Prediction of critical properties for Naphthacene, Triphenylene and Chrysene by Wang-Landau simulations

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• 作者：C. Desgranges ; K. Ndumbe Ngale ; J. Delhommelle ; ^{jdelhommelle@chem.und.edu}
• 关键词：Critical properties ; Wang&ndash ; Landau sampling ; Polycyclic aromatic hydrocarbons ; Vapor&ndash ; liquid equilibria ; Hybrid Monte Carlo simulations
• 刊名：Fluid Phase Equilibria
• 出版年：2012
• 期刊代码：32_03783812
• 类别：ce
• 出版时间：25 May, 2012
• 卷：322-323
• 期：Complete
• 页码：92-96
• 文件大小：504 K

摘要

Polycyclic aromatic hydrocarbons (PAHs) are potent atmospheric pollutants. There is however a lack of experimental data on the thermodynamic properties of those systems. In this work, we determine the vapor-liquid equilibria for a series of PAHs with 4 fused rings using Wang-Landau simulations in the isobaric-isothermal ensemble. From the simulation results we are able to predict the critical properties for Naphthacene (T_c = 1041 K, 蟻_c = 0.337 g/cm³ and P_c = 36.75 bar), Triphenylene (T_c = 1083 K, 蟻_c = 0.348 g/cm³ and P_c = 45.04 bar) and Chrysene (T_c = 1054 K, 蟻_c = 0.342 g/cm³ and P_c = 39.93 bar). The simulation results are in good agreement with correlations data for the critical point as well as with experimental data for the boiling point.