An atomistic/continuum coupling method using enriched bases

Jingrun Chen, Carlos J. García-Cervera, Xiantao Li

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A common observation from an atomistic to continuum coupling method is that the error is often generated and concentrated near the interface, where the two models are combined. In this paper, a new method is proposed to suppress the error at the interface, and as a consequence, the overall accuracy is improved. The method is motivated by formulating the molecular mechanics model as a two-stage minimization problem. In particular, it is demonstrated that the error at the interface can be considerably reduced when new basis functions are introduced in a Galerkin projection formalism. The improvement of the accuracy is illustrated by two examples. Further, comparison with some quasi-continuum-type methods is provided.

Original languageEnglish (US)
Pages (from-to)766-789
Number of pages24
JournalMultiscale Modeling and Simulation
Volume13
Issue number3
DOIs
StatePublished - Jan 1 2015

Fingerprint

Coupling Method
Continuum
continuums
Molecular Mechanics
Molecular mechanics
Galerkin
Minimization Problem
Basis Functions
projection
Projection
formalism
mechanics
optimization
Model
method

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Modeling and Simulation
  • Ecological Modeling
  • Physics and Astronomy(all)
  • Computer Science Applications

Cite this

Chen, Jingrun ; García-Cervera, Carlos J. ; Li, Xiantao. / An atomistic/continuum coupling method using enriched bases. In: Multiscale Modeling and Simulation. 2015 ; Vol. 13, No. 3. pp. 766-789.
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An atomistic/continuum coupling method using enriched bases. / Chen, Jingrun; García-Cervera, Carlos J.; Li, Xiantao.

In: Multiscale Modeling and Simulation, Vol. 13, No. 3, 01.01.2015, p. 766-789.

Research output: Contribution to journalArticle

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