Abstract: Computer NPT ensemble simulation of the chemical potentials and Henry constants for methane and benzene in infinite dilute aqueous solutions was carried out in terms of the thermodynamic integration with a coupling parameter, and the preferential sampling method. The TIP4P and OPLS potentials were used for the description of the molecular interactions of water and organic substances, respectively. The Ewald method was incorporated into the long range correction for the interaction between water molecules. The simulated results were in fair agreement with experimental data within the errors for MC computer simulation, which indicated that this method could be applied to the predication of the properties for organic substances in infinite dilute aqueous solutions.

摘要： 用偶合参数热力学积分NPF系综法对甲烷和苯常温常压下在无限稀释水溶液中的化学势及亨利常数进行计算机模拟。模拟中采用周期边界条件、优先抽样方法。水的势能采用TIP4P,甲烷和苯则采用OPLS模型,并用Ewald方法对水分子问电荷作用进行长程校正。模拟与实验结果相比较表明所应用的方法有较好的预测能力,并可正确描述水溶液的微观结构。