MOLECULAR-DYNAMICS STUDY OF SOLUTE SOLUTE MICROSTRUCTURE IN ATTRACTIVE AND REPULSIVE SUPERCRITICAL MIXTURES

被引:70
作者
CHIALVO, AA
DEBENEDETTI, PG
机构
[1] UNIV CALIF BERKELEY,DEPT CHEM ENGN,BERKELEY,CA 94720
[2] PRINCETON UNIV,DEPT CHEM ENGN,PRINCETON,NJ 08544
关键词
D O I
10.1021/ie00005a021
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
Molecular dynamics simulations show enhancements in the density of solute molecules around each other in model attractive and repulsive dilute supercritical Lennard-Jones mixtures. The effect is pronounced in the former case and moderate in the latter. For the attractive mixture, the quantification of the density enhancement in terms of excess number of solute molecules suggests an increased collision frequency rather than the formation of a compact solute-solute aggregate. The simulations confirm the results of recent integral equation calculations for the same model mixtures, and suggest that solute-solute interactions in dilute supercritical mixtures could play an important role in situations involving a reactive solute.
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页码:1391 / 1397
页数:7
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