Comparison of the Accuracy and the Efficiency among Different Molecular Dynamics Methods for Calculating the Viscosity

Autor: Huang Yanlu, Huang Quandong
Jazyk: English<br />French
Rok vydání: 2016
Předmět:
Zdroj: MATEC Web of Conferences, Vol 77, p 03005 (2016)
Druh dokumentu: article
ISSN: 2261-236X
DOI: 10.1051/matecconf/20167703005
Popis: 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.
Databáze: Directory of Open Access Journals