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方阱和方肩流体中的有效力。

Effective forces in square well and square shoulder fluids.

机构信息

Institute of Theoretical Physics, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

出版信息

J Phys Chem B. 2010 Sep 23;114(37):12085-95. doi: 10.1021/jp105145x.

DOI:10.1021/jp105145x
PMID:20804158
Abstract

We derive an analytical expression for the effective force between a pair of macrospheres immersed in a sea of microspheres, in the case where the interaction between the two unlike species is assumed to be a square well or a square shoulder of given range and depth (or height). This formula extends a similar one developed in the case of hard core interactions only. Qualitative features of such effective force and the resulting phase diagrams are then analyzed in the limit of no interaction between the small particles. Approximate force profiles are then obtained by means of integral equation theories (PY and HNC) combined with the superposition approximation and compared with exact ones from direct Monte Carlo simulations.

摘要

我们推导出了一对大球体在微球体海洋中相互作用的有效力的解析表达式,其中假设两种不同物种之间的相互作用是具有给定范围和深度(或高度)的方阱或方肩。这个公式扩展了仅在硬芯相互作用情况下开发的类似公式。然后在小颗粒之间没有相互作用的极限下分析了这种有效力的定性特征和由此产生的相图。然后通过结合叠加近似的积分方程理论(PY 和 HNC)获得近似的力分布,并将其与直接蒙特卡罗模拟的精确分布进行比较。

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