Monte Carlo simulation for solubilities of polycyclic aromatic hydrocarbons in supercritical carbon dioxide Lennard-Jones potentials for supercritical carbon dioxide plus polycyclic aromatic hydrocarbon systems from benzene to graphite

被引：17
|
作者：
Iwai, Y [1 ]
Mori, Y
Arai, Y
机构：
[1] Kyushu Univ, Grad Sch Engn, Dept Chem Syst & Engn, Fukuoka 8128581, Japan
[2] Sumitomo Chem Co Ltd, Proc & Prod Technol Ctr, Niihama 7928521, Japan
来源：
FLUID PHASE EQUILIBRIA | 2000年 / 167卷 / 01期
基金：
日本学术振兴会;
关键词：
Monte Carlo simulation; Lennard-Jones potential; polycyclic aromatic hydrocarbon; supercritical carbon dioxide; pyrene; graphite;
D O I：
10.1016/S0378-3812(99)00312-X
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
The Lennard-Jones potential parameters between carbon dioxide and benzene rings have been proposed. The solubilities of naphthalene, anthracene, phenanthrene and pyrene in supercritical carbon dioxide are calculated well by Monte Carlo simulation with the potential parameters. Furthermore, the interaction energy between carbon dioxide and graphite surface calculated by the potential parameters shows good agreement with that by the potential function based on the experimental adsorption data. (C) 2000 Elsevier Science B.V. All rights reserved.
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页码：33 / 40
页数：8
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