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Maximum Entropy Approach to the Theory of Simple Fluids

机译:简单流体理论的最大熵方法

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摘要

We explore the use of the method of Maximum Entropy (ME) as a technique to generate approximations. In a first use of the ME method the "exact" canonical probability distribution of a fluid is approximated by that of a fluid of hard spheres; ME is used to select an optimal value of the hard-sphere diameter. These results coincide with the results obtained using the Bogoliubov variational method. A second more complete use of the ME method leads to a better descritption of the soft-core nature of the interatomic potential in terms of a statistical mixture of distributions corresponding to hard spheres of different diameters. As an example, the radial distribution function for a Lennard-Jones fluid (Argon) is compared with results from molecular dynamics simulations. There is a considerable improvement over the results obtained from the Bogoliubov principle.
机译:我们探索使用最大熵(ME)的方法作为生成近似的技术。在ME的第一次使用中,将流体的“精确”规范概率分布的“精确”概率分布近似于硬球的流体;我用于选择硬球直径的最佳值。这些结果与使用Bogoliubov变分方法获得的结果一致。第二种更完全使用ME方法导致在对应于不同直径的硬球的分布的统计混合物方面更好地描述了内部潜力的软核心。作为示例,将Lennard-Jones流体(氩气)的径向分布函数与来自分子动力学模拟的结果进行比较。从Bogoliubov原则获得的结果有相当大的改进。

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