Lees-Edwards boundary condition for simulation of polymer suspension with dissipative particle dynamics method
Lees-Edwards boundary condition for simulation of polymer suspension with dissipative particle dynamics method
复制标题
耗散粒子动力学方法模拟聚合物悬浮液的 Lees-Edwards 边界条件
DOI：
10.1080/08927022.2015.1044455
复制
发表时间：
2016
影响因子：
2.1
通讯作者：
Shao Xueming
中科院分区：
文献类型：
--
作者：
Pan Dingyi;Hu Jianxin;Shao Xueming
Lees-Edwards边界条件（LEbc）是粒子模拟中产生剪切流的一种常用边界条件。在耗散粒子动力学（DPD）方法中应用传统的LEbc方法可能会遇到一些问题，如在近边界区域会破坏动量守恒定律，以及坐标系给出了不正确的聚合物珠的端到端矢量。本文介绍了DPD方法中LEbc实现的特殊处理。为了保证动量守恒，采用了单侧鬼层结构，并采用全局坐标系对聚合物微球间的弹簧力进行了精确计算。模拟结果给出了较好的速度分布和系统温度的预测，弹性哑铃模型可以很好地代表Oldrophil-B流体。
The Lees–Edwards boundary condition (LEbc) is widely used in particle-based simulation for producing shear flow. Application of traditional LEbc in dissipative particle dynamics (DPD) method may encounter certain problems, e.g. it will destroy the momentum conservation law at the near boundary region, and the coordinate system gives an incorrect end-to-end vector for polymer beads. Special treatments of the implementation of LEbc in DPD method are introduced in this paper. A single side ghost layer is used to keep the momentum conservation, and the global coordinate system is employed to obtain a correct calculation of the spring force between polymer beads. The simulation results give a good prediction of velocity profile and system temperature, and the elastic dumbbell model for current method can well represent the Oldroyd-B fluid.