| 流体混合物热力学性质的分子模拟研究-逐级取样法 |
| |
| 引用本文： | 吴雄武,时钧. 流体混合物热力学性质的分子模拟研究-逐级取样法[J]. 化学学报, 1994, 52(3): 228-233 |
| |
| 作者姓名： | 吴雄武 时钧 |
| |
| 作者单位： | 南京化工学院化学工程系 |
| |
| 基金项目： | 国家自然科学基金资助的项目 |
| |
| 摘 要： | 本文对三个Lennard-Jonese二元混合物进行了逐级取样模拟, 获得各体系的超额Helmholtz自由能, 超额内能及超额压力等性质, 所得结果与Nakanishi通过伞形取样法的结果一致, 表明本文方法能够有效地对混合物各类超额性质进行研究。
|
| 关 键 词： | 热力学性质 分子模拟 流体混合物 取样方法 |
Monte carlo simulation of fluid mixtures-the stepswise sampling method |
| |
| WU XIONGWU,SHI JUN. Monte carlo simulation of fluid mixtures-the stepswise sampling method[J]. Acta Chimica Sinica, 1994, 52(3): 228-233 |
| |
| Authors: | WU XIONGWU SHI JUN |
| |
| Abstract: | An efficient Monte Carlo simulation approach for the study of fluid mixtures, the stepwise sampling method, is proposed. This method is carried out by changing the identity of particles in a system one by during the simulation, so that all the composition region can be studied, and all the excess properties of the mixture in the whole composition range can be estimated efficiently and accurately. Three Lennard-Jones binary system have been studied with this method. The results agree well with those obtained by Nakanishi with umbrella sampling method., |
| |
| Keywords: | THERMODYNAMIC PROPERTIES |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
|
点击此处可从《化学学报》下载全文 |
|
