Li Zhan-Wei, Zhu You-Liang, Lu Zhong-Yuan, Sun Zhao-Yan
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China.
Soft Matter. 2016 Jan 21;12(3):741-9. doi: 10.1039/c5sm02125a. Epub 2015 Oct 29.
We propose a simple and general mesoscale soft patchy particle model, which can felicitously describe the deformable and surface-anisotropic characteristics of soft patchy particles. This model can be used in dynamics simulations to investigate the aggregation behavior and mechanism of various types of soft patchy particles with tunable number, size, direction, and geometrical arrangement of the patches. To improve the computational efficiency of this mesoscale model in dynamics simulations, we give the simulation algorithm that fits the compute unified device architecture (CUDA) framework of NVIDIA graphics processing units (GPUs). The validation of the model and the performance of the simulations using GPUs are demonstrated by simulating several benchmark systems of soft patchy particles with 1 to 4 patches in a regular geometrical arrangement. Because of its simplicity and computational efficiency, the soft patchy particle model will provide a powerful tool to investigate the aggregation behavior of soft patchy particles, such as patchy micelles, patchy microgels, and patchy dendrimers, over larger spatial and temporal scales.
我们提出了一种简单通用的中尺度软斑粒子模型，该模型能够恰当地描述软斑粒子的可变形性和表面各向异性特征。此模型可用于动力学模拟，以研究具有可调补丁数量、尺寸、方向和几何排列的各类软斑粒子的聚集行为及机制。为提高该中尺度模型在动力学模拟中的计算效率，我们给出了适用于英伟达图形处理器（GPU）计算统一设备架构（CUDA）框架的模拟算法。通过模拟几个补丁呈规则几何排列的1至4个补丁的软斑粒子基准系统，验证了该模型以及使用GPU进行模拟的性能。由于其简单性和计算效率，软斑粒子模型将为在更大的空间和时间尺度上研究软斑粒子（如斑状胶束、斑状微凝胶和斑状树枝状大分子）的聚集行为提供一个强大的工具。
