含醇溶液中分子扩散系数的分子模拟Molecular Simulation of Diffusion Coefficients in Alcohol Solution
杨林,袁其朋,杨晓进
摘要(Abstract)：
利用分子动力学(MD)模拟验证了含醇溶液的无限稀释扩散系数模型和不同浓度溶液的扩散系数模型。选用的溶质分别为甲醇、乙醇、丙醇、异丙醇、正丁醇和甘油,温度为293.15K,压力为0.1MPa。计算结果表明:Dullien和Asfour方程适用于计算甲醇和乙醇溶液的扩散系数DAB;而对于其它醇溶液的扩散系数,Leffler和Cullinan方程较适用。
关键词(KeyWords)： 扩散系数;醇溶液;分子模拟;分子动力学
基金项目(Foundation): 国家自然科学基金资助项目(20176001)。
作者(Author): 杨林,袁其朋,杨晓进
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