Evaluation of momentum conservation influence in non-equilibrium molecular dynamics methods to compute thermal conductivity

摘要：

To evaluate momentum conservation influence when using non-equilibrium molecular dynamics (NEMD) methods to compute thermal conductivity, the results of two kinds of NEMD methods, including the system momentum conserved and not, are compared in this work. Using argon crystal and the widely accepted Lennard-Jones interatomic pair potential as a model system, we find that the thermal conductivities calculated by the methods accord with each other within error. Therefore, whether the system momentum is conserved or not does not influence the results, and some unnecessary calculations can be avoided.

关键词： Molecular dynamics simulation: Thermal conductivity: Thin film: Nanoscale: Momentum conservation

作者: ZhengXing Huang ZhenAn Tang

作者单位: Department of Electronic Engineering, Microsystem Research Center, Dalian University of Technology,Dalian City, Liaoning Province 116024, PR China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 260-265

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）