MOLECULAR-DYNAMICS SIMULATION OF LIQUID SOLID-PHASE TRANSITION OF CYCLOHEXANE .1.

被引:21
作者
BRODKA, A
ZERDA, TW
机构
[1] Department of Physics, Texas Christian University, Fort Worth
[2] Institute of Physics, Silesian University
关键词
D O I
10.1063/1.463775
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
Molecular dynamics simulations for the six-center Lennard-Jones model of C6H12 are reported. The potential parameters have been adjusted to fit cyclohexane properties along the saturated vapor pressure curve. The behavior of cyclohexane molecules in the bulk liquid and in the plastic crystal state is studied. Satisfactory agreements between experimental data and calculated heat capacities, diffusion coefficients, rotational and angular velocity relaxation times, as well as radial distribution functions, are reported.
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页码:5669 / 5675
页数:7
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