Application of Berendsen barostat in dissipative particle dynamics for nonequilibrium dynamic simulation
Application of Berendsen barostat in dissipative particle dynamics for nonequilibrium dynamic simulation
复制标题
Berendsen恒压器在耗散粒子动力学非平衡动力学模拟中的应用
DOI：
10.1063/1.4978807
复制
发表时间：
2017-03-28
影响因子：
4.4
通讯作者：
Shao, Xueming
中科院分区：
文献类型：
--
作者：
Lin, Yuqing;Pan, Dingyi;Shao, Xueming
将分子动力学模拟中的Berendsen恒压器应用于标准耗散粒子动力学（DPD）和多体耗散粒子动力学（MDPD）模拟。在恒压和非平衡动力学过程的单组分系统（M）DPD模拟中，原Berendsen恒压器取得了较好的效果。提出了部分Berendsen恒压器用于多组分体系的（M）DPD模拟。Berendsen恒压器的位移重标度过程仅作用于中心区域以外的粒子，作为压力边界条件。中心部分形成自由区，在自由区中可以适当地捕获不同相之间的界面形状和非平衡动力学行为。研究了恒压条件下第二流体中的不互溶气泡，利用恒流恒压器获得了气泡半径的振荡和系统压力的波动。本文还提出了方波压力作用下气泡生长和破裂的初步模型以及谐波压力作用下气泡振荡的初步模型。结果表明，部分Berendsen恒压器适用于模拟多组分体系中单个或少量液滴/气泡的非平衡过程。出版社：AIP Publishing
The Berendsen barostat from molecular dynamics simulation is applied in both standard dissipative particle dynamics (DPD) and many-body dissipative particle dynamics (MDPD) simulations. The original Berendsen barostat works well in (M) DPD simulation of a single-component system under constant pressure condition and in nonequilibrium dynamic processes. The partial Berendsen barostat is proposed for multi-component system simulation with (M) DPD. The displacement rescaling process of the Berendsen barostat is only applied on the particles outside the center region, acting as a pressure "boundary condition." The center part forms the free zone, in which the interface shape and nonequilibrium dynamic behavior between different phases can be captured properly. An immiscible bubble in the second fluid under constant pressure condition is studied, and the oscillation of the bubble radius and fluctuation of system pressure can be obtained by the current barostat. Preliminary models for bubble growing and collapsing under square pressure wave and bubble oscillation under harmonic pressure wave are also reported in the current simulation. It shows that the partial Berendsen barostat is suitable for the modeling of nonequilibrium process of single or few droplets/bubbles in multi-component systems. Published by AIP Publishing.