Multiscale coupling in function space-weak coupling between molecular dynamics and continuum mechanics

Konstantin Fackeldey*, Rolf Krause

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

We present a function space-oriented coupling approach for the multiscale simulation of non-linear processes in mechanics using finite elements and molecular dynamics concurrently. The key idea is to construct a transfer operator between the different scales on the basis of weighted local averaging instead of using point wise taken values. The local weight functions are constructed by assigning a partition of unity to the molecular degrees of freedom (Shepard's approach). This allows for decomposing the micro scale displacements into a low-frequency and a high-frequency part by means of a weighted L2-projection. Numerical experiments illustrating the stabilizing effect of our coupling approach are given.

Original languageEnglish (US)
Pages (from-to)1517-1535
Number of pages19
JournalInternational Journal for Numerical Methods in Engineering
Volume79
Issue number12
DOIs
StatePublished - Sep 17 2009

Keywords

  • Molecular dynamics
  • Mortar
  • Multiscale
  • Partition of unity method
  • Weak coupling

ASJC Scopus subject areas

  • Numerical Analysis
  • General Engineering
  • Applied Mathematics

Fingerprint

Dive into the research topics of 'Multiscale coupling in function space-weak coupling between molecular dynamics and continuum mechanics'. Together they form a unique fingerprint.

Cite this