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  • 标题:Comparison of the Accuracy and the Efficiency among Different Molecular Dynamics Methods for Calculating the Viscosity
  • 本地全文:下载
  • 作者:Yanlu Huang ; Yanlu Huang ; Quandong Huang
  • 期刊名称:MATEC Web of Conferences
  • 电子版ISSN:2261-236X
  • 出版年度:2016
  • 卷号:77
  • 页码:1-4
  • DOI:10.1051/matecconf/20167703005
  • 语种:English
  • 出版社:EDP Sciences
  • 摘要:The viscosity is one of the important parameters which determine the characteristics of the fluid flow. In this paper, we employed three molecular dynamics methods so-called the periodic poiseuille flow method, the shear flow method and the stress autocorrelation method to calculate the viscosity of the Lennard-Jones fluid. We have found that, among the three, the periodic poiseuille flow method has the greatest convergent speed and the highest accuracy; the shear flow method with a small shear rate has the smallest convergent speed. The accuracy of the stress autocorrelation method evidently depends on the computational time. With 105 time-steps it is as accurate as the shear flow method, but with double time-steps it is more accurate than the shear flow method.
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