| 约束条件下的硬球流体 |
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| 引用本文： | 诸蔚朝,李卫华,马红孺.约束条件下的硬球流体[J].化学物理学报(中文版),2002,15(4):295-299. |
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| 作者姓名： | 诸蔚朝 李卫华 马红孺 |
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| 作者单位： | 上海交通大学理论物理研究所,上海,200240
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| 基金项目： | 国家自然科学基金，上海市科委资助项目 |
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| 摘 要： | 利用密度泛函理论和分子动力学方法,对处于两平行硬墙之间的硬球流体的密度分布进行了计算通过比较两种方法的结果,发现在墙之间距离较大时,Rosenfeld密度泛函理论的结果与分子动力学模拟的结果符合很好;当两堵墙间的距离很小时,这两个结果之间存在明显的不一致.另外,还研究了约束条件下密度分布的结构.
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| 关 键 词： | 硬球流体 密度泛函理论(DFr) 分子动力学(MD) |
Hard Sphere Fluid in Confined Geometries |
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| Zhu Weiahao,Li Weihua,Ma Hongru.Hard Sphere Fluid in Confined Geometries[J].化学物理学报(中文版),2002,15(4):295-299. |
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| Authors: | Zhu Weiahao Li Weihua Ma Hongru |
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| Abstract: | The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld Density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method. By comparing the results of the two methods, we found that Rosenfeld density functional gives the same results as of MD simulation at larger separations of the walls, when the wall separation becomes smaller, differences of the two methods are showed up. The structures of the density distributions are also discussed. |
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| Keywords: | Hards pherefl uid D ensityF unctionalT heory (DFT)，MolecularD ynamics( MD |
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