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.
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ASME 2003 Pressure Vessels and Piping Conference
July 20–24, 2003
Cleveland, Ohio, USA
Conference Sponsors:
- Pressure Vessels and Piping Division
ISBN:
0-7918-1699-0
PROCEEDINGS PAPER
Generalized Application of Periodic Symmetry in Molecular Simulations Available to Purchase
Don Metzger,
Don Metzger
McMaster University, Hamilton, Canada
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Marek Niewczas
Marek Niewczas
McMaster University, Hamilton, Canada
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Li Pan
McMaster University, Hamilton, Canada
Don Metzger
McMaster University, Hamilton, Canada
Marek Niewczas
McMaster University, Hamilton, Canada
Paper No:
PVP2003-1912, pp. 269-274; 6 pages
Published Online:
August 13, 2008
Citation
Pan, L, Metzger, D, & Niewczas, M. "Generalized Application of Periodic Symmetry in Molecular Simulations." Proceedings of the ASME 2003 Pressure Vessels and Piping Conference. Computer Technology and Applications. Cleveland, Ohio, USA. July 20–24, 2003. pp. 269-274. ASME. https://doi.org/10.1115/PVP2003-1912
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