A coarse-grained molecular dynamics model for crystalline solids

Research output: Contribution to journalArticle

30 Citations (Scopus)

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

Fingerprint

Molecular Dynamics
Molecular dynamics
Dynamic models
Dynamic Model
Crystalline materials
Coarse-graining
Projection Method
Simplify
Degree of freedom
Formulation
Demonstrate
Framework
Model

All Science Journal Classification (ASJC) codes

  • Numerical Analysis
  • Engineering(all)
  • Applied Mathematics

Cite this

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A coarse-grained molecular dynamics model for crystalline solids. / Li, Xiantao.

In: International Journal for Numerical Methods in Engineering, Vol. 83, No. 8-9, 20.08.2010, p. 986-997.

Research output: Contribution to journalArticle

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