0
TECHNICAL BRIEFS

Stability of Computational Algorithms Used in Molecular Dynamics Simulations

[+] Author and Article Information
Akira Satoh

Department of Mechanical Engineering, Chiba University, 1-33, Yayoi-cho, Inage-ku, Chiba 263, Japan

J. Fluids Eng 117(3), 531-534 (Sep 01, 1995) (4 pages) doi:10.1115/1.2817296 History: Received July 11, 1994; Revised January 20, 1995; Online December 04, 2007

Abstract

The present study focuses on a three-dimensional Lennard-Jones system in a thermodynamic equilibrium in order to discuss divergence processes, the relationship between time intervals and divergence times, and the influence of time intervals on thermodynamic quantities and transport coefficients under various number density and temperature. It is found that the velocities of molecules in a system gradually increase with time until the system suddenly diverges exponentially. The time interval-divergence time relationship can be expressed in approximate terms as linear functions if the data are plotted on logarithmic scales, and the system diverges more easily as temperature or number density increases. Thermodynamic quantities show the influence of large time intervals more clearly than do transport coefficients.

Copyright © 1995 by The American Society of Mechanical Engineers
Your Session has timed out. Please sign back in to continue.

References

Figures

Tables

Errata

Discussions

Some tools below are only available to our subscribers or users with an online account.

Related Content

Customize your page view by dragging and repositioning the boxes below.

Related Journal Articles
Related eBook Content
Topic Collections

Sorry! You do not have access to this content. For assistance or to subscribe, please contact us:

  • TELEPHONE: 1-800-843-2763 (Toll-free in the USA)
  • EMAIL: asmedigitalcollection@asme.org
Sign In