Diffusion coefficients of aromatic compounds in supercritical carbon dioxide using molecular dynamics simulation

被引：0

作者：

Higashi, H ^{[1
]}

Iwai, Y ^{[1
]}

Uchida, H ^{[1
]}

Arai, Y ^{[1
]}

机构：

[1] Kyushu Univ, Grad Sch Engn, Dept Chem Syst & Engn, Chem Engn Grp,Higashi Ku, Fukuoka 8128581, Japan

来源：

JOURNAL OF SUPERCRITICAL FLUIDS | 1998年 / 13卷 / 1-3期

关键词：

aromatic compound; computer simulation; diffusion coefficient; molecular dynamics; supercritical carbon dioxide;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An NVT ensemble molecular dynamics (MD) simulation, using a leap-frog algorithm, has been applied to calculate the diffusion coefficients of aromatic compounds in supercritical carbon dioxide under the infinite dilution condition. The Lennard-Jones (12-6) potential function was used as an intermolecular potential. The calculated results show good agreement with the experimental data, by using the intermolecular interaction parameters between unlike molecules, which are determined by Monte Carlo (MC) simulation to give good representation for the solubility data of aromatic compounds in supercritical carbon dioxide. (C) 1998 Elsevier Science B.V.

引用

页码：93 / 97

页数：5

共 18 条

[1] Limiting diffusion coefficients of heavy molecular weight organic contaminants in supercritical carbon dioxide [J].