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Fractal dimensions of silica gels generated using reactive molecular dynamics simulations
Journal of Chemical Physics
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 bydoi:10.1063/1.1857522 pmid:15836170 fatcat:w5vmnnd6lzfrznosovgodp5imu