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A coarse‐grained molecular dynamics model for crystalline solids
Author(s) -
Li Xiantao
Publication year - 2010
Publication title -
international journal for numerical methods in engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.421
H-Index - 168
eISSN - 1097-0207
pISSN - 0029-5981
DOI - 10.1002/nme.2892
Subject(s) - granularity , molecular dynamics , degrees of freedom (physics and chemistry) , projection (relational algebra) , statistical physics , reduction (mathematics) , computer science , dynamics (music) , algorithm , physics , mathematics , computational chemistry , chemistry , thermodynamics , geometry , programming language , acoustics
Abstract A general mathematical framework for coarse‐graining molecular dynamics (MD) model for solid system is presented. The formulation is based directly on the full MD model. The reduction of the atomic degrees of freedom is accomplished using the Mori–Zwanzig projection method. We also demonstrate how to simplify the model under this framework to make the numerical implementation much easier. Copyright © 2010 John Wiley & Sons, Ltd.