Abstract 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.

中文翻译：

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使用耗散粒子动力学控制壁上的粒子穿透和消耗

摘要 耗散粒子动力学 (DPD) 于 1993 年首次提出，由于其广泛的潜力可用于广泛的中尺度系统，例如聚合物、胶体、表面活性剂和许多其他多相系统，因此在科学界越来越受欢迎。 . 尽管已经对 DPD 系统进行了大量研究，但当存在物理边界（例如墙的存在）时，挑战仍然存在。主要问题之一是实现防滑条件，同时避免壁上的密度扭曲。在这项工作中，粒子穿透和消耗分别计算为模拟框第一层和第二层中粒子的分数，通过调整两个参数在壁面 DPD 模型中进行跟踪和控制：壁-粒子相互作用和壁面密度。当对相互作用和密度采用不同的壁/流体比率时，观察到在壁渗透和消耗方面的类似响应，尽管发现增加壁密度对保持颗粒远离壁区域具有稍强的影响。通过量化每层中粒子的分数，本作者能够跟踪它们在通道中的分布，并确定能够在控制耗尽的同时避免壁穿透的壁密度/相互作用的组合。