A coarse-grained molecular dynamics model for crystalline solids

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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.

Original languageEnglish (US)
Pages (from-to)986-997
Number of pages12
JournalInternational Journal for Numerical Methods in Engineering
Volume83
Issue number8-9
DOIs
StatePublished - Aug 20 2010

All Science Journal Classification (ASJC) codes

  • Numerical Analysis
  • Engineering(all)
  • Applied Mathematics

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