Fractal dimensions of silica gels generated using reactive molecular dynamics simulations

Sudin Bhattacharya, John Kieffer

Research output: Contribution to journalArticle

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

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: Contribution to journalArticle

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