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Triplet structure of simple liquids

机译:简单液体的三重态结构

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A recent comparison of computer simulation data for the triplet structure of hard spheres has revealed that an approach proposed by Attard (the so-called PY3 approximation or ``source particle method'') has to be considered at present as the most reliable method available for the determination of the triplet distribution function g(3) of a simple liquid. This holds not only for general three particle arrangements but in particular for those configurations where at least two particles are in direct contact, i.e., where usually the largest discrepancies between different theories are observed. In an effort to study the influence of the interatomic potential on the applicability of the method, we have determined the triplet structure of two classes of simple liquids, namely, soft spheres and liquid metals: we thus varied softness and range of the repulsive potential and the long-ranged attractive potential. In general, agreement with computer experiment is found to be excellent; only for very soft potentials are small discrepancies encountered.
机译:最近对硬球三重态结构的计算机仿真数据进行的比较表明,目前必须考虑使用Attard提出的方法(所谓的PY3近似或``源粒子方法'')作为最可靠的方法用于确定简单液体的三重态分布函数g(3)。这不仅适用于一般的三个粒子排列,而且尤其适用于其中至少两个粒子直接接触的结构,即通常观察到不同理论之间最大的差异。为了研究原子间电势对方法适用性的影响,我们确定了两类简单液体(即软球和液态金属)的三重态结构:因此,我们改变了软度和排斥势的范围,长期的吸引力。通常,与计算机实验的一致性被认为是极好的。仅对于非常柔软的电势,会遇到小的差异。

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