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

被引:6
|
作者
Qi, Shuanhu [1 ]
Schmid, Friederike [1 ]
机构
[1] Johannes Gutenberg Univ Mainz, Inst Phys, Staudingerweg 7, D-55099 Mainz, Germany
关键词
CONSISTENT-FIELD THEORIES; MONTE-CARLO-SIMULATION; POLYMER BRUSHES; MEAN-FIELD; ADAPTIVE RESOLUTION; MOLECULAR-DYNAMICS; MESOSCOPIC DYNAMICS; COPOLYMER MELTS; COMPLEX FLUIDS; SYSTEMS;
D O I
10.1039/c7sm01749a
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 fieldbased 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.
引用
收藏
页码:7938 / 7947
页数:10
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