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无规多面体粒子自组装成链状和环状结构的定量描述。

Quantitative description of the self-assembly of patchy particles into chains and rings.

机构信息

Instituto Superior de Engenharia de Lisboa, Rua Conselheiro Emídio Navarro 1, P-1950-062 Lisbon, Portugal.

出版信息

J Chem Phys. 2012 Jul 28;137(4):044901. doi: 10.1063/1.4737930.

Abstract

We numerically study a simple fluid composed of particles having a hard-core repulsion complemented by two patchy attractive sites on the particle poles. An appropriate choice of the patch angular width allows for the formation of ring structures which, at low temperatures and low densities, compete with the growth of linear aggregates. The simplicity of the model makes it possible to compare simulation results and theoretical predictions based on the Wertheim perturbation theory, specialized to the case in which ring formation is allowed. Such a comparison offers a unique framework for establishing the quality of the analytic predictions. We find that the Wertheim theory describes remarkably well the simulation results.

摘要

我们通过数值模拟研究了一种由具有硬芯排斥作用的粒子组成的简单流体,这些粒子的极区还有两个有吸引力的斑块。斑块角宽度的适当选择允许形成环形结构,在低温和低密度下,这些环形结构与线性聚集体的生长竞争。该模型的简单性使得比较模拟结果和基于 Wertheim 微扰理论的理论预测成为可能,该理论专门针对允许形成环形结构的情况。这种比较为确定分析预测的质量提供了一个独特的框架。我们发现,Wertheim 理论非常好地描述了模拟结果。

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