MOLECULAR-DYNAMICS CALCULATION OF THE EQUATION OF STATE OF ALKANES

被引:257
作者
TOXVAERD, S
机构
[1] Department of Chemistry, H. C. ØRsted Institute, University of Copenhagen
关键词
D O I
10.1063/1.458709
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 calculations of the pressure in fluids of propane, pentane, and decane show that the pressure in the traditional united-atom model which treats a methylene group as one isotropical interaction unit, scales incorrectly with respect to temperature and density. The shortcoming can, however, easily be overcome by introducing realistic anisotropic intermolecular potential functions. The anisotropy is achieved by taking the geometrical mean position of the valence electrons as the origin for intermolecular interactions of the methylene subunits. © 1990 American Institute of Physics.
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页码:4290 / 4295
页数:6
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