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A parallel algorithm for implicit depletant simulations

机译:隐式耗尽模拟的并行算法

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We present an algorithm to simulate the many-body depletion interaction between anisotropic colloids in an implicit way, integrating out the degrees of freedom of the depletants, which we treat as an ideal gas. Because the depletant particles are statistically independent and the depletion interaction is short-ranged, depletants are randomly inserted in parallel into the excluded volume surrounding a single translated and/or rotated colloid. A configurational bias scheme is used to enhance the acceptance rate. The method is validated and benchmarked both on multi-core processors and graphics processing units for the case of hard spheres, hemispheres, and discoids. With depletants, we report novel cluster phases in which hemispheres first assemble into spheres, which then form ordered hcp/fcc lattices. The method is significantly faster than any method without cluster moves and that tracks depletants explicitly, for systems of colloid packing fraction phi(c) < 0.50, and additionally enables simulation of the fluid-solid transition. (C) 2015 AIP Publishing LLC.
机译:我们提出了一种算法,以隐式方式模拟各向异性胶体之间的多体耗竭相互作用,整合了耗竭剂的自由度,我们将其视为理想气体。因为耗尽颗粒在统计上是独立的,并且耗尽相互作用是近距离的,所以将耗尽剂平行地随机插入包围单个平移和/或旋转的胶体的排除体积中。配置偏差方案用于提高接受率。对于硬球体,半球体和盘状体,该方法已在多核处理器和图形处理单元上进行了验证和基准测试。随着耗尽,我们报告了新颖的簇相,其中半球首先组装成球体,然后形成有序的hcp / fcc晶格。对于胶体填充分数phi(c)<0.50的系统,该方法比没有簇移动且显式跟踪耗尽的任何方法快得多,并且还可以模拟流固转换。 (C)2015 AIP Publishing LLC。

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