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New Derivation of a Particle Wall Boundary Condition in Molecular Dynamics

[+] Author Affiliations
Peter Spijker, Albert J. Markvoort, Huub M. M. ten Eikelder, Silvia V. Nedea, Peter A. J. Hilbers

Eindhoven University of Technology, Eindhoven, The Netherlands

Paper No. ICNMM2007-30094, pp. 767-776; 10 pages
  • ASME 2007 5th International Conference on Nanochannels, Microchannels, and Minichannels
  • ASME 5th International Conference on Nanochannels, Microchannels, and Minichannels
  • Puebla, Mexico, June 18–20, 2007
  • Conference Sponsors: Nanotechnology Institute
  • ISBN: 0-7918-4272-X | eISBN: 0-7918-3800-5
  • Copyright © 2007 by ASME


In this paper a new particle wall boundary condition to replace explicit solid walls in molecular dynamics (MD) simulations is proposed. This new wall potential reduces the computational complexity considerably and allows the investigation of larger channels without compromising macroscopic quantities, such as density, temperature, pressure and heat flux. Since it is common practice in MD to truncate pair interaction potentials, an alternative and explicit derivation of the wall potential is possible, which is in contrast to previous work. Moreover, different types of crystal lattices can be included in the new potential. To demonstrate the applicablity of the method, MD simulations of a gas between two parallel plates at different temperatures and densities have been performed. The results of these simulations are compared to explicit wall simulations and previously proposed wall potentials. Although differences with other wall potentials are minor, some superior aspects of the new potential are addressed.

Copyright © 2007 by ASME



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