Molecular dynamics simulations of amorphous silica surface properties with truncated Coulomb interactions

W Goncalves and J Morthomas and P Chantrenne and M Perez and G Foray and CL Martin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 447, 1-8 (2016).

DOI: 10.1016/j.jnoncrysol.2016.05.024

Molecular Dynamics simulations have been performed to evaluate the capacity of the van Beest, Kramer and van Santen (BKS) 1 potential with truncated Coulomb interactions as proposed by A. Cane et al. 2 to reproduce amorphous silica surface properties. We compare the results obtained with the truncated BKS potential with those obtained from its full-range interaction version. Energies of (SiO2)(n) clusters are computed for both potentials. The energies and structural properties of small aggregates of silica (from approximate to 3.5 nm to 7.6 nm of diameter) are investigated at high temperature. Both potentials lead to the same results for those properties when considering the transition from the core to the shell of aggregates. The significant computation time saved with this cutoff on Coulomb interactions allows for large- scale simulations of silica aerogels. (C) 2016 Elsevier B.V. All rights reserved.

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