【摘要】 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。更多还原

【Abstract】 In order to inspect the diffusion coefficient models of alcohol, molecular dynamics simulation(MD) was employed to calculate the diffusion coefficients of methyl alchohol, n-propy1 alcohol, isopropy1 alchohol, n-buty1 alcohol and glycerol in the infinite dilute aqueous solution as well as in the aqueous solutions of different alcohol concentrations at 293.15K and 0.1MPa. The results show that among these models inspected, the equations of Dullien and Asfour is most appropriate for the diffusion coefficient calculations of methy1 alcohol and ethy1 alcohol in aqueous solutions, and the equations of Leffler and Cullinan is suitable to be used for the diffusion coefficient calculations of other alcohols mentioned above in aqueous solutions.更多还原