Useful Conservation Sums in Molecular Dynamics and Atomistics

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Configuration forces of an arbitrary molecular dynamics domain are derived in which the energetic characteristics are approximated as those of a non-local gradient elastic field. The configuration forces include not only the effects of the strain gradients but also those of micro-polar energetics. The useful sums represent approximate expressions of translational, expansional and rotational configuration forces. Particular homogenization of the field makes the continuum limits of the sums approximately obey configurational transformation symmetries to satisfy Noether's theorem, and to converge to generalized J integral for static non-local elastic fields of homogeneous media: however, the non-local M and L integrals do not have corresponding conservation laws. Interpolation and projection schemes of a molecular dynamics or atomistics system onto a system of continuum motions and energetics are also derived for elastic as well as non-elastic cases.
Publisher
SAGE PUBLICATIONS LTD
Issue Date
2010
Language
English
Article Type
Article
Keywords

MOMENTUM TENSOR; ELASTICITY; LAWS

Citation

MATHEMATICS AND MECHANICS OF SOLIDS, v.15, no.8, pp.885 - 895

ISSN
1081-2865
DOI
10.1177/1081286509357338
URI
http://hdl.handle.net/10203/97030
Appears in Collection
ME-Journal Papers(저널논문)
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