摘要
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 simulation on the microscopic structure of methanol-alkane mixtures with different concentrations near-critical point was carried out by using TIP potential model developed by Jorgensen and the stochastic boundary condition was applied The results showed that alkane distribution density around methanol was similar in different concentrations, clustering characteristics betweenn methanol molecules in alkanes for different concentrations were unlike, methanol clustering in pantane and hexane were more obvious when the mole fraction of methanol in solutions was low, the degrees of methanol clusterings tend to weaken with methanol concentration increasing For local clusting betweenn alkanes, the longer the CC chain was, the stronger the clustering tendency was
出处
《燃料化学学报》
EI
CAS
CSCD
北大核心
1999年第6期486-489,共4页
Journal of Fuel Chemistry and Technology
基金
国家自然科学基金!资助项目 (No 2 97730 5 7)
关键词
分子模拟
势能函数
烷烃
甲醇
碳链
超临界条件
Monte Carlo simulation, TIP potential, alkanes, methanol, supercritical
