基于GPU加速的石墨烯水基分散液的分子动力学模拟  

Molecular Dynamics Simulation of Graphene Water-Based Accelerated by GPU

作　　者：黄天浩 万茜 HUANG Tianhao;WAN Qian(School of Internet of Things Engineering,Jiangnan University,Wuxi,Jiangsu Province,214122 China)

机构地区：[1]江南大学物联网工程学院,江苏无锡214122

出　　处：《科技资讯》2024年第13期87-90,共4页Science & Technology Information

摘　　要：随着GROMACS软件版本的更新,图形处理单元(Graphics Processing Unit,GPU)对分子动力学模拟的性能影响越来越大。通过比较中央处理器(Central Processing Unit,CPU)和GPU在两种不同硬件设置中的性能,清楚地显示了GPU具有更快、更高效的计算优势。采用芘磺酸钠盐(一种小分子分散剂)制备了石墨烯水基分散液,并采用GPU加速进行了高效率的分子动力学模拟。同时,还利用NVT(常数、体积、温度)系综进行初始系统平衡,节省了达到总体平衡的时间。研究结果是通过对分子如何运动以及它们所经历的平均力详细分析得出的,这些分析通过牵引模拟和伞形采样等特定模拟技术获得。这些发现揭示了各种分散剂在石墨烯液相剥离中,特别是在潜在动能陷阱的情况下的独特行为。With the update of GROMACS software,Graphics Processing Unit(GPU)are increasingly affecting the performance of molecular dynamics simulations.By comparing the performance of the Central Processing Unit(CPU)and GPU in two different hardware settings,it is clearly demonstrated that GPU has faster and more efficient computing advantages.Graphene water-based dispersion was prepared using sodium pyrene sulfonate(a small molecule dispersant),and efficient molecular dynamics simulations were performed using GPU acceleration.At the same time,the NVT(constant,volume,temperature)ensemble is also utilized for initial system equilibrium,saving time in achieving overall equilibrium.The results of this study were obtained through a detailed analysis of how molecules move and the average forces they experience,obtained through specific simulation techniques such as traction simulation and umbrella sampling.These findings reveal the unique behavior of various dispersants in graphene liquid-phase exfoliation,especially in the case of potential kinetic energy traps.

关 键 词：分子动力学模拟 图形处理单元 石墨烯水溶液 芘磺酸钠盐 

分 类 号：O647[理学—物理化学]