@inproceedings{51a6fa03157243759a60b8227caed523,
title = "Geometrical and thermal characterization of silica aerogel using classical molecular dynamics",
abstract = "Molecular dynamics with a re-parameterized Tersoff potential are used for the first time to investigate the structure and solid thermal conductivity of silica aerogel. Aerogel samples of densities from 0.3 to 1.0g/cm3 are obtained by expanding and quenching samples of β-cristobalite. Total radial distribution functions are calculated to determine the fractal dimension of the resulting samples. Reverse non-equilibrium molecular dynamics is employed to determine the thermal conductivities of each sample. Our results indicate that fractal properties of the generated samples agree very well with previous studies using different potentials and methods of modeling aerogel samples. Also, our results indicate that the thermal conductivity obtained varies with a power-law relation where the exponent, α, is 1.56, in good agreement with experimental values of 1.6. The thermal conductivities found are also of the same order of magnitude as experimental values. These results show that the reparameterized Tersoff potential with the quenching method can adequately reproduce the fractal nature and the wide range of pore sizes present in silica aerogels, within size limitations. It is also quite suitable to be used for thermal characterization of silica aerogel.",
keywords = "Molecular dynamics, Porous, Reverse non-equilibrium molecular dynamics, Silica aerogel, Tersoff potential, Thermal conductivity",
author = "Yeo, \{J. J.\} and Ng, \{T. Y.\} and Liu, \{Z. S.\}",
year = "2012",
language = "英语",
isbn = "9783950353709",
series = "ECCOMAS 2012 - European Congress on Computational Methods in Applied Sciences and Engineering, e-Book Full Papers",
pages = "277--285",
booktitle = "ECCOMAS 2012 - European Congress on Computational Methods in Applied Sciences and Engineering, e-Book Full Papers",
note = "6th European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2012 ; Conference date: 10-09-2012 Through 14-09-2012",
}