Classical molecular dynamics simulations of amorphous silica surfaces

Details Classical molecular dynamics simulations of amorphous silica surfaces Classical molecular dynamics simulations of amorphous silica surfaces

2001-06-25

arxiv.org/abs/cond-mat/0106497v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

7 pages,5 figures - To be published in J. Phys. C.M

Scientific paper

10.1088/0953-8984/13/31/310

We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in liquid metal surfaces and the pair correlation functions as well as the angle distributions show features (absent in the interior of the films) that can be attributed to the presence of 2-fold rings which are perpendicular to the surface. From the mean-squared displacement of the non bridging oxygen atoms we find that in the interior region they move perpendicular to the surface while they move parallel to it in the surface region.

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