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Journal of Chemical Physics / Volume 122 / Issue 9 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 122, 094715 (2005); doi:10.1063/1.1857522 (8 pages)

Fractal dimensions of silica gels generated using reactive molecular dynamics simulations

Sudin Bhattacharya1 and John Kieffer2

1Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2158
2Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109-2136

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(Received 17 September 2004; accepted 15 December 2004; published online 1 March 2005)

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.

© 2005 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. POTENTIAL MODEL AND COMPUTATIONS
  3. RESULTS AND DISCUSSION
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

fractals, gels, sol-gel processing, nanoporous materials, porosity, silicon compounds, condensation, charge exchange, potential energy functions, aerogels, molecular dynamics method

PACS

  • 05.45.Df

    Fractals

  • 82.70.Gg

    Gels and sols

  • 61.43.Gt

    Powders, porous materials

  • 61.46.-w

    Structure of nanoscale materials

  • 61.20.Ja

    Computer simulation of liquid structure

  • 82.30.Fi

    Ion-molecule, ion-ion, and charge-transfer reactions

  • 82.33.Ln

    Reactions in sol gels, aerogels, porous media

ARTICLE DATA

Permalink
http://link.aip.org/link/doi/10.1063/1.1857522

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

Publisher:

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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