非平衡态下斑图粒子的动力学

Dynamics of Patchy Particles in and out of Equilibrium.

作者信息

Tavares J M, Dias C S, Araújo N A M, Telo da Gama M M

机构信息

Centro de Física Teórica e Computacional , Universidade de Lisboa , 1749-016 Lisboa , Portugal.

Instituto Superior de Engenharia de Lisboa, ISEL, Avenida Conselheiro Emídio Navarro, 1 , 1950-062 Lisboa , Portugal.

出版信息

J Phys Chem B. 2018 Apr 5;122(13):3514-3518. doi: 10.1021/acs.jpcb.7b10726. Epub 2018 Jan 3.

DOI:10.1021/acs.jpcb.7b10726

PMID:29251935

Abstract

We combine particle-based simulations, mean-field rate equations, and Wertheim's theory to study the dynamics of patchy particles in and out of equilibrium, at different temperatures and densities. We consider an initial random distribution of nonoverlapping three-patch particles, with no bonds, and analyze the time evolution of the breaking and bonding rates of a single bond. We find that the asymptotic (equilibrium) dynamics differs from the initial (out of equilibrium) one. These differences are expected to depend on the initial conditions, temperature, and density.

摘要

我们结合基于粒子的模拟、平均场速率方程和韦特海姆理论，来研究不同温度和密度下，斑块粒子在平衡态内外的动力学。我们考虑初始时不重叠的三斑块粒子的随机分布，粒子间无键合，并分析单键的断裂和键合速率的时间演化。我们发现渐近（平衡）动力学与初始（非平衡）动力学不同。预计这些差异取决于初始条件、温度和密度。