On Molecular Dynamics Simulations of Silicate Melt/Glass−Molecular Simulations of Inorganic Compounds−

Abstract

Structural features of inorganic polymer, oxoate compounds like silicate, are described. Then molecular dynamics simulations of sodium silicate melt / glasses were carried out using an empirical inter atomic potential model. The behavior of the energy and structural relaxation were investigated. The Q-species (the most important characters describing structure of silicate) change during an (NPT)-MD, show no obvious systematic change even in the clear energy relaxation. The difficulty of discussing the relation between energy-structure relaxation was shown. The necessity of computational methods of inorganic solids are discussed.