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用ＭｏｎｔｅＣａｒｌｏ分子模拟方法对正己烷－甲醇溶液体系处于临界状态时微观结构随浓度变化的情况进行了研究。模拟采用随机边界条件，得到了不同浓度条件下体系各基团的径向分布函数。结果表明，在溶液临界状态，正己烷分子有较强的聚集行为，随着溶液中甲醇浓度的变大，正己烷分子的聚集程度逐渐下降；甲醇分子周围正己烷分子的分布有一个最佳的浓度范围，在甲醇浓度为２２．５％时，配位数达到最大；超临界正己烷－甲醇溶液中甲醇分子的作用在不同浓度条件下具有不同的特点，当甲醇浓度较低时，甲醇分子之间有氢键的作用，随着甲醇浓度的提高，甲醇分子之间氢键的作用变得越来越弱，而且分子的取向变得越来越无序。
The changes of the microstructure with concentration in the n-hexane-methanol solution system were studied by Monte Carlo molecular simulation method. The simulation uses random boundary conditions to obtain the radial distribution function of each group under different concentration conditions. The results show that n-hexane molecules have a strong aggregation behavior in the solution critical state, and the concentration of n-hexane molecules gradually decreases as the concentration of methanol in the solution increases. There is an optimum distribution of n-hexane molecules around the methanol molecules In the concentration range, the coordination number reaches the maximum at a methanol concentration of 22.5%. The effect of methanol molecules in the supercritical n-hexane-methanol solution has different characteristics under different concentrations. When the methanol concentration is low, the methanol molecules Hydrogen bond between the role of the methanol concentration as the methanol hydrogen bonds between the role becomes weaker and weaker, and the molecular orientation becomes more and more disorder.