Fractal dimensions of silica gels generated using reactive molecular dynamics simulations

Sudin Bhattacharya, John Kieffer

Research output: Research - peer-reviewArticle

  • 23 Citations

Abstract

We have used molecular dynamics simulations based on a three-body potential with charge transfer to generate nanoporous silica aerogels. Care was taken to reproduce the sol-gel condensation reaction that forms the gel backbone as realistically as possible and to thereby produce credible gel structures. The self-similarity of aerogel structures was investigated by evaluating their fractal dimension from geometric correlations. For comparison, we have also generated porous silica glasses by rupturing dense silica and computed their fractal dimension. The fractal dimension of the porous silica structures was found to be process dependent. Finally, we have determined that the effect of supercritical drying on the fractal nature of condensed silica gels is not appreciable.

LanguageEnglish (US)
Article number094715
JournalJournal of Chemical Physics
Volume122
Issue number9
DOIs
StatePublished - 2005
Externally publishedYes

Profile

Silica Gel
Fractal dimension
Silicon Dioxide
Molecular dynamics
Computer simulation
silica gel
fractals
molecular dynamics
simulation
gels
silicon dioxide
Aerogels
Gels
aerogels
Condensation reactions
Fused silica
Fractals
Sol-gels
Charge transfer
Drying

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Fractal dimensions of silica gels generated using reactive molecular dynamics simulations. / Bhattacharya, Sudin; Kieffer, John.

In: Journal of Chemical Physics, Vol. 122, No. 9, 094715, 2005.

Research output: Research - peer-reviewArticle

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