甲醇-正己烷和甲醇-环己烷溶液构型的分子模拟

用Ｍｏｎｔｅ Ｃａｒｌｏ分子模拟方法研究了不同温度条件下甲醇－正已烷、甲醇－环已烷溶液体系微观结构的变化情况。模拟表明，无论是甲醇－正已烷体系，还是甲醇－环已体系，在其溶液的近临界区，甲醇周围溶剂介质的密度最小，而甲醇分子之间的积聚最为明显。通过对氢健分析的结果表明，在溶液临界区，氢键作用与非氢键作用的距离不可区分。

MOLECULAR SIMULATION FOR SOLUTION STRUCTURE OF METHANOL-HEXANE AND METHANOL-CYCLOHEXANE SYSTEMS

Monte Carlo simulation techniques were used to study the microscopic structure of mixtures of methanol-hexane and methanol-cyclohexane systems at different temperatures The simulation results showed that at near-critical temperature the solvent medium distribution density around methanol was the lowest at for both systems, and the clustering characteristics between methanol molecules were the most obvious both in hexane and cyclohexane Hydrogen bond and unhydrogen bond could not be distinguished