摘要
简述了无限稀释活度系数的模拟方法，建立了分子蜕变偶合参数积分ＭｏｎｔｅＣａｒｌｏＮＰＴ系综法，用于无限稀释水溶液的活度系数的模拟计算。模拟中采用周期边界条件、优先抽样方法，并用Ｅｗａｌｄ方法对水分子间电荷作用进行长程校正。以甲烷和苯作为溶质的考察对象，经模拟结果与实验结果相比较表明本文推出的方法可用于无限稀释水溶液活度系数的一种预测方法。
The NPT ensemble simulation of the difference between chemical potentials ininfinite dilute aqueous solutions and that in pure components i at given T, P conditions, andactivity coeffidents for methane and benzene in infinite dilute aqueous solutions was carriedout in terms of the thermodynamic integration with a coupling parameter, and the preferentialsampling method. The TIP4p and OPLS potentials were used for the descriptions of molecularinteractions of water and organic substance, respectively. The Ewald method was incorporatedinto the long range correction for the interaction between water molecules. The simulated resultsare in fair agreement with experimental data within the errors for MC computer simulation,Which indicates that our method can be applied to the predication of the properties for organicsubstances in infinite dilute aqueous solutions.
基金
国家自然科学基金
国家高性能计算基金
关键词
NPT系统
无限稀释水溶液
模拟
活度系数
:NPT ensemble Activity coefficient of infinite dilute aqueous solutionThermodynamic integration with a coupling parameter
