Controlling particle penetration and depletion at the wall using Dissipative Particle Dynamics
Controlling particle penetration and depletion at the wall using Dissipative Particle Dynamics
复制标题
DOI：
10.1016/j.cpc.2020.107618
复制
发表时间：
2021-01-01
影响因子：
6.3
通讯作者：
Maia, Joao
中科院分区：
文献类型：
--
作者：
Barcelos, Erika, I;Khani, Shaghayegh;Maia, Joao
耗散粒子动力学（DPD）于1993年首次提出，由于其在广泛的中尺度系统（如聚合物，胶体，表面活性剂和许多其他多相系统）中的广泛潜力，在科学界越来越受欢迎。尽管已经在DPD系统中进行了大量研究，但是当存在物理边界（例如墙壁的存在）时，挑战仍然存在。主要问题之一是实现非滑动条件，同时避免壁处的密度畸变。在这项工作中，粒子的穿透和耗尽，分别计算为粒子在第一和第二层的模拟箱的分数，跟踪和控制在一个壁有界的DPD模型通过调整两个参数：壁-粒子的相互作用和壁密度。当采用不同的壁/流体相互作用和密度比时，观察到在壁穿透和耗尽方面的类似响应，尽管发现增加壁密度在保持颗粒远离壁区域方面具有稍微更强的影响。通过量化每层中颗粒的分数，本作者能够跟踪它们在通道中的分布，以及确定能够避免壁穿透同时控制耗尽的壁密度/相互作用的组合。(C)2020爱思唯尔B. V.保留所有权利。
First presented in 1993, Dissipative Particle Dynamics(DPD) has gained increasingly popularity in the scientific community due to its extensive potential to be employed in a broad range of mesoscale systems, such as polymers, colloids, surfactants and many other multi-phase systems. Although much research has been done in DPD systems, a challenge still persists when physical boundaries, such as the presence of walls, are present. One of the main issues is to achieve the non-slip condition while avoiding density distortions at the wall. In this work, particle penetration and depletion, calculated respectively as the fraction of particles in the first and second layer of the simulation box, are tracked and controlled in a wall-bounded DPD model by tuning two parameters: the wall-particle interactions and wall density. A similar response in terms of wall penetration and depletion was observed when different ratios wall/fluid for both interactions and density were employed, although increasing the wall density was found to have a slightly stronger influence in keeping the particles away from the wall region. By quantifying the fraction of particles in each layer the present authors were able to track their distribution across the channel as well as determine the combinations wall-density/interactions capable of avoiding wall penetration while depletion is controlled. (C) 2020 Elsevier B.V. All rights reserved.