Spatial filters for bridging molecular dynamics with finite elements at finite temperatures

S. B. Ramisetti, G. Anciaux*, J. F. Molinari

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We present the application of digital filters to split the energy spectrum of an atomistic zone simulated with molecular dynamics into low and high energy components. After a brief background on digital filters, we describe the procedure used to select a cutoff frequency for the filters. Then, a one dimensional numerical model based on the generalized Langevin equation (GLE) is used to study the system dynamics. We tested both time and spatial filters for the frictional term in GLE. Our results demonstrate that spatial filters are better than time filters to perform a selective damping within a molecular dynamics zone. Two dimensional examples validating our approach are also presented. Spatial filters should thus be favored in finite-temperature direct-coupling methods between molecular dynamics and finite elements. (c) 2012 Published by Elsevier B.V.

Original languageEnglish
Pages (from-to)28-38
Number of pages11
JournalComputer Methods in Applied Mechanics and Engineering
Volume253
DOIs
Publication statusPublished - 1 Jan 2013

Keywords

  • Spatial filters
  • Multiscale methods
  • Molecular dynamics
  • Generalized Langevin equation
  • LANGEVIN EQUATION APPROACH
  • SURFACE SCATTERING
  • SCALE ANALYSIS
  • LENGTH SCALES
  • HEAT-TRANSFER
  • SOLIDS
  • SIMULATIONS
  • FRACTURE
  • MODELS

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