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软核与硬核布朗流体之间的动态等效性。

Dynamic equivalence between soft- and hard-core Brownian fluids.

作者信息

Guevara-Rodríguez F de J, Medina-Noyola Magdaleno

机构信息

Instituto Mexicano del Petróleo, Programa de Ingeniería Molecular, Eje Central Lázaro Cárdenas 152, 07730 México, Distrito Federal, Mexico.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Jul;68(1 Pt 1):011405. doi: 10.1103/PhysRevE.68.011405. Epub 2003 Jul 21.

Abstract

In this work, we demonstrate the dynamic equivalence between the members of the family of Brownian fluids whose particles interact through strongly repulsive radially symmetric soft-core potentials. We specifically consider pair potentials proportional to inverse powers of (r/sigma). This equivalence is the dynamic extension of the static equivalence between all these pair potentials and the hard-sphere fluid, assumed in the treatment of soft-core reference potentials in the classical (Weeks-Chandler-Andersen or Barker-Henderson) perturbation theories of simple liquids. In contrast with the strict hard-sphere Brownian system, in the case of soft-sphere potentials the conventional Brownian dynamics algorithm is indeed well defined. We find that, except for small values of nu, and/or very short times, the dynamic properties of all these systems collapse into a single universal curve, upon a well-defined rescaling of the time and distance variables. This family of systems includes the hard-sphere limit. This observation permits a conceptually simple, new, and accurate Brownian dynamics algorithm to simulate the dynamic properties of the hard-sphere model dispersion without hydrodynamic interactions. Such an algorithm consists of the straightforward rescaling of the Brownian-dynamics simulated properties of any of the dynamically equivalent soft-sphere systems.

摘要

在这项工作中,我们展示了布朗流体家族成员之间的动态等效性,这些流体的粒子通过强排斥性径向对称软核势相互作用。我们特别考虑与(r/σ)的逆幂成正比的对势。这种等效性是所有这些对势与硬球流体之间静态等效性的动态扩展,在简单液体的经典(威克斯 - 钱德勒 - 安德森或巴克 - 亨德森)微扰理论中处理软核参考势时被假定。与严格的硬球布朗系统不同,在软球势的情况下,传统的布朗动力学算法确实定义良好。我们发现,除了ν值较小和/或时间非常短的情况外,在对时间和距离变量进行明确的重新标度后,所有这些系统的动态性质都汇聚到一条单一的通用曲线上。这个系统家族包括硬球极限情况。这一观察结果使得能够通过一种概念上简单、新颖且准确的布朗动力学算法来模拟无流体动力学相互作用的硬球模型分散体系的动态性质。这样一种算法包括对任何动态等效软球系统的布朗动力学模拟性质进行直接的重新标度。

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