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research article

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

Ramisetti, Srinivasa Babu  
•
Anciaux, Guillaume  
•
Molinari, Jean-François  
2013
Computer Methods in Applied Mechanics and Engineering

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.

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Type
research article
DOI
10.1016/j.cma.2012.09.008
Web of Science ID

WOS:000313134600003

Author(s)
Ramisetti, Srinivasa Babu  
Anciaux, Guillaume  
Molinari, Jean-François  
Date Issued

2013

Publisher

Elsevier

Published in
Computer Methods in Applied Mechanics and Engineering
Volume

253

Start page

28

End page

38

Subjects

Spatial filters

•

Multiscale methods

•

Molecular dynamics

•

Generalized Langevin Equation

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMS  
Available on Infoscience
October 12, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/86073
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