物理化学学报 >> 1997, Vol. 13 >> Issue (10): 898-903.doi: 10.3866/PKU.WHXB19971007

研究论文 上一篇    下一篇

甲醇在超临界环已烷中形成簇团的Monte Carlo初探

张小岗,郭向云,钟炳,彭少逸   

  1. 中国科学院山西煤炭化学研究所,煤转化国家重点实验室,太原 030001
  • 收稿日期:1997-01-29 修回日期:1997-04-29 发布日期:1997-10-15
  • 通讯作者: 张小岗

Monte Carlo Study of Methanol Clusters in Supercritical Cyclohexane System

Zhang Xiao-Gang,Guo Xiang-Yun,Zhong Bing,Peng Shao-Yi   

  1. The State Key Laboratory Coal Conversion,The Institute of Coal Chemistry,Taiyuan 030001
  • Received:1997-01-29 Revised:1997-04-29 Published:1997-10-15
  • Contact: Zhang Xiao-Gang

摘要:

用Monte Carlo方法研究了甲醇-环己烷体系的微观结构随压力(密度)的变化情况,结果表明,在临界区域甲醇分子的聚集最为明显,形成的甲醇团簇尺寸最大,溶剂分子在甲醇周围的局部密度则在低于临界区或亚临界区较大.

关键词: 甲醇-环已烷体系, Monte Carlo方法, 团簇

Abstract:

The microscopic structures of methanol-cyclohexane system at different pressures are studied by the Monte Carlo method, and the results show that the significant aggregation of methanol molecules and methanol clusters with the largest size are found in the vicinity of the solution's critical point. It is also found that the enhanced solute-solvent clustering occurs below the solution's critical point or subcritical point.

Key words: Methanol-cyclohexane system, Monte carlo method, Clusters