Simulation Algorithm That Conserves Energy and Momentum for Molecular Dynamics of Systems Driven by Switching Potentials

Christopher G. Jesudason

Mathematical Problems in Engineering, 2009, vol. 2009, 1-14

Abstract:

Whenever there exists a crossover from one potential to another, computational problems are introduced in Molecular Dynamics (MD) simulation. These problem are overcome here by an algorithm, described in detail. The algorithm is applied to a 2-body particle potential for a hysteresis loop reaction model. Extreme temperature conditions were applied to test for algorithm effectiveness by monitoring global energy, pressure and temperature discrepancies in an equilibrium system. No net rate of energy and other flows within experimental error should be observed, in addition to invariance of temperature and pressure along the MD cell for the said system. It is found that all these conditions are met only when the algorithm is applied. It is concluded that the method can easily be extended to Nonequilibrium MD (NEMD) simulations and to reactive systems with reversible, non-hysteresis loops.

Date: 2009
References: Add references at CitEc
Citations:

Downloads: (external link)
http://downloads.hindawi.com/journals/MPE/2009/215815.pdf (application/pdf)
http://downloads.hindawi.com/journals/MPE/2009/215815.xml (text/xml)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:hin:jnlmpe:215815

DOI: 10.1155/2009/215815

Access Statistics for this article

More articles in Mathematical Problems in Engineering from Hindawi
Bibliographic data for series maintained by Mohamed Abdelhakeem ().