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用Montecarlo分子模拟方法,研究了甲醇与不同碳链的正构烷烃组成的不同浓度的溶液在超临界条件下的构型特征。模拟采用TIP势能函数,使用随机边界条件。模拟结果表明,在不同浓度的溶液中,甲醇周围烷烃介质的分布密度基本上相同,而对于不同介质中甲醇分子之间的积聚行为,不同浓度的溶液表现出不同的特点。当甲醇浓度较低时,甲醇在正戊烷、正己烷介质中形成团聚的程度最大,随着甲醇浓度的提高,甲醇分子之间的团聚趋弱。介质烷烃分子之间的积聚,基本上表现为:碳链越长,分子之间的团聚越加明显,而且,随着烷烃分子的浓度减小,这种趋势愈加明显。
Monte Carlo molecular simulation method was used to study the conformational characteristics of different concentrations of n-alkanes with methanol and different carbon chains under supercritical conditions. The simulation uses the TIP potential function, using stochastic boundary conditions. The simulation results show that the distribution density of alkane media around methanol is basically the same in different concentrations of solutions, and different concentrations of solutions show different characteristics for the aggregation behavior of methanol molecules in different media. When the concentration of methanol is low, methanol is most agglomerated in n-pentane and n-hexane. With the increase of methanol concentration, the agglomeration of methanol molecules becomes weaker. The accumulation of alkane molecules in the medium basically shows that the longer the carbon chain, the more obvious the agglomeration between molecules, and the more obvious it becomes as the concentration of alkane molecules decreases.