Molecular dynamics simulation of single-walled carbon nanotubes based on GPU

Abstract

A graphics processing unit (GPU)-based molecular dynamics simulation of single-walled carbon nanotube (SWCNT) molecules is proposed. Under the background of GPU technology, the differential unit and stress of an SWCNT molecule are analyzed first. The stress of the SWCNT molecule at a distance from the end of the SWCNT molecule is obtained by integration, and the calculation of the critical length of stress transfer at the interface of the SWCNT molecule is completed. The SWCNT molecule is divided into two steps by temperature control and using a molecular dynamics simulation program. In this paper, GPU technology is used to derive the velocity Verlet algorithm on the basis of the Verlet algorithm, which completes the optimization design of the numerical algorithm of the differential equation of motion of SWCNTs. Finally, through the SWCNTs, the optimization design of the numerical algorithm of the differential equation of motion of SWCNTs is completed. The molecular dynamics simulation of SWCNTs based on GPU is realized by the equilibrium molecular dynamics simulation of nanotubes and the non-equilibrium molecular dynamics simulation of SWCNTs. The simulation results show that the molecular dynamics simulation method based on GPU can reduce the eccentricity of SWCNT molecules.