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首页> 外文期刊>The Journal of Chemical Physics >SOLUTION OF THE CHANDLER-SILBEY-LADANYI EQUATION FOR THE MULTICOMPONENT HARD-SPHERE SITE-SITE MOLECULAR FLUID - PERCUS-YEVICK APPROXIMATION
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SOLUTION OF THE CHANDLER-SILBEY-LADANYI EQUATION FOR THE MULTICOMPONENT HARD-SPHERE SITE-SITE MOLECULAR FLUID - PERCUS-YEVICK APPROXIMATION

机译：多组分硬球面现场分子流体的Chandler-Silbey-Ladanyi方程的求解-PERCUS-YEVICK逼近

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摘要

The analytical solution of the Chandler-Silbey-Ladanyi Percus-Yevick (CSL-PY) approximation for multicomponent molecular site-site fluids is presented. The molecules are modeled by a collection of an arbitrary number of hard-sphere sites of any size and geometrical arrangement, provided only that all sites are in contact and the bonding distance is equal to the contact distance between the sites of the molecule. Assuming an additional approximation for the intramolecular correlation between the molecular sites not bonded directly the solution is extended to the case of flexible molecules. A closed-form analytical expression for the compressibility equation of state is derived. In the case of the linear flexible chain model polymer system, this equation of state coincides with the equation of state derived earlier [Y. C. Chiew, Mel. Phys. 70, 129 (1990)]. Comparison of the theory with computer simulation results shows that predictions of the CSL-PY theory for the compressibility pressure of the star polymer system is fairly accurate, while the structural predictions for linear chain n-mers are quantitatively accurate only for the systems of dimers. (C) 1996 American Institute of Physics. [References: 66]
机译：提出了多组分分子现场流体的Chandler-Silbey-Ladanyi Percus-Yevick（CSL-PY）近似分析方法。分子是由任意大小和几何排列的任意数量的硬球位点的集合来建模的，条件是仅所有位点都处于接触状态，并且键合距离等于分子位点之间的接触距离。假设没有直接键合的分子位点之间的分子内相关性的另一近似值，则溶液扩展到柔性分子的情况。导出了状态可压缩性方程的闭式解析表达式。在线性挠性链模型聚合物体系的情况下，该状态方程与先前推导的状态方程一致。 C.邱，梅尔。物理70，129（1990）]。该理论与计算机仿真结果的比较表明，CSL-PY理论对星形聚合物系统可压缩压力的预测是相当准确的，而线性链n-mer的结构预测仅在二聚体系统上是定量准确的。 （C）1996年美国物理研究所。 [参考：66]

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