Molecular Dynamics Simulation of Graphene Water-Based Accelerated by GPU
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 mol-ecule 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 gra-phene liquid-phase exfoliation,especially in the case of potential kinetic energy traps.
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