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布朗动力学和局域动理学密度泛函理论的混合粒子-连续体模拟。

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory.

机构信息

Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 7, D-55099 Mainz, Germany.

出版信息

Soft Matter. 2017 Nov 8;13(43):7938-7947. doi: 10.1039/c7sm01749a.

Abstract

We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense such that particles can switch their level of resolution on the fly. The switching of resolution is controlled by a tuning function which can be chosen at will according to the geometry of the system. As an application, the hybrid scheme is used to study the kinetics of interfacial broadening of a polymer blend, and is validated by comparing the results to the predictions from pure Brownian dynamics and pure local dynamics calculations.

摘要

我们提出了一种多尺度混合粒子-场方法,用于模拟软凝聚态物质系统的弛豫和扩散行为。它将基于粒子的布朗动力学和基于场的局部动力学结合在一起,具有自适应的意义,使得粒子可以在飞行中切换其分辨率水平。分辨率的切换由一个调谐函数控制,该函数可以根据系统的几何形状随意选择。作为应用,该混合方案用于研究聚合物共混物界面展宽的动力学,并通过将结果与纯布朗动力学和纯局部动力学计算的预测进行比较来验证。

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