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Generalized Application of Periodic Symmetry in Molecular Simulations

[+] Author Affiliations
Li Pan, Don Metzger, Marek Niewczas

McMaster University, Hamilton, Canada

Paper No. PVP2003-1912, pp. 269-274; 6 pages
doi:10.1115/PVP2003-1912
From:
  • ASME 2003 Pressure Vessels and Piping Conference
  • Computer Technology and Applications
  • Cleveland, Ohio, USA, July 20–24, 2003
  • Conference Sponsors: Pressure Vessels and Piping Division
  • ISBN: 0-7918-1699-0
  • Copyright © 2003 by ASME

abstract

Periodic symmetry is widely used in molecular simulations to mimic the presence of an infinite bulk surrounding an N-atom model system. However, the traditional methods of applying periodic symmetry end up enforcing over-restrictive kinematic constraints between the periodic boundaries. After a brief overview of the periodic symmetry, the nature of the constraint is discussed briefly in this paper. Thereafter, the objective is to provide a means to ensure that periodicity is upheld while avoiding unnecessary constraint of the repeating cell boundaries. This paper demonstrates the usual application of periodic symmetry into a molecular simulation algorithm through a typical example. Meanwhile, a novel method is introduced, which uses equivalent external forces applied to physical boundary atoms. Comparisons between the classic treatment and the new method using one-dimensional and two-dimensional models are made. Moreover, the potential application of the new method in regular Finite Element Analysis is discussed.

Copyright © 2003 by ASME

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