Selection of domains for coarse and fine levels of description in mixed-potential simulations

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2 Citations (Scopus)

Abstract

An example of a mixed-potential molecular dynamics simulation is presented for amorphous silica. Pair potentials are used in the roles of embedding and embedded regions to allow us to study on-the-fly selection of a region for the more accurate description by embedded potentials. Brittle fracture with fast crack growth is the example that we choose to elucidate the characteristics of an amorphous system that lead to reliable prediction of the location of the initial fracture in the unbiased system. We conclude that a properly chosen wavelet analysis will permit such on-the-fly identification of those regions in a multi-scale simulation whose properties need to be described at the highest available accuracy.

Original languageEnglish (US)
Pages (from-to)17-44
Number of pages28
JournalJournal of Computer-Aided Materials Design
Volume13
Issue number1-3
DOIs
StatePublished - Oct 2006

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Wavelet analysis
Brittle fracture
Silicon Dioxide
Molecular dynamics
Crack propagation
Silica
Computer simulation

Keywords

  • Brittle fracture
  • Glass
  • Modeling
  • Molecular dynamics
  • Multiscale
  • Wavelet

ASJC Scopus subject areas

  • Materials Science(all)
  • Computer Science Applications
  • Computational Theory and Mathematics

Cite this

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title = "Selection of domains for coarse and fine levels of description in mixed-potential simulations",
abstract = "An example of a mixed-potential molecular dynamics simulation is presented for amorphous silica. Pair potentials are used in the roles of embedding and embedded regions to allow us to study on-the-fly selection of a region for the more accurate description by embedded potentials. Brittle fracture with fast crack growth is the example that we choose to elucidate the characteristics of an amorphous system that lead to reliable prediction of the location of the initial fracture in the unbiased system. We conclude that a properly chosen wavelet analysis will permit such on-the-fly identification of those regions in a multi-scale simulation whose properties need to be described at the highest available accuracy.",
keywords = "Brittle fracture, Glass, Modeling, Molecular dynamics, Multiscale, Wavelet",
author = "Deymier, {Pierre A} and Kidong Oh and Krishna Muralidharan and Frantziskonis, {George N} and Runge, {Keith A}",
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T1 - Selection of domains for coarse and fine levels of description in mixed-potential simulations

AU - Deymier, Pierre A

AU - Oh, Kidong

AU - Muralidharan, Krishna

AU - Frantziskonis, George N

AU - Runge, Keith A

PY - 2006/10

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N2 - An example of a mixed-potential molecular dynamics simulation is presented for amorphous silica. Pair potentials are used in the roles of embedding and embedded regions to allow us to study on-the-fly selection of a region for the more accurate description by embedded potentials. Brittle fracture with fast crack growth is the example that we choose to elucidate the characteristics of an amorphous system that lead to reliable prediction of the location of the initial fracture in the unbiased system. We conclude that a properly chosen wavelet analysis will permit such on-the-fly identification of those regions in a multi-scale simulation whose properties need to be described at the highest available accuracy.

AB - An example of a mixed-potential molecular dynamics simulation is presented for amorphous silica. Pair potentials are used in the roles of embedding and embedded regions to allow us to study on-the-fly selection of a region for the more accurate description by embedded potentials. Brittle fracture with fast crack growth is the example that we choose to elucidate the characteristics of an amorphous system that lead to reliable prediction of the location of the initial fracture in the unbiased system. We conclude that a properly chosen wavelet analysis will permit such on-the-fly identification of those regions in a multi-scale simulation whose properties need to be described at the highest available accuracy.

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KW - Glass

KW - Modeling

KW - Molecular dynamics

KW - Multiscale

KW - Wavelet

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