Molecular Dynamics Modeling of the Grade E Borosilicate Glass Structure Using a Crystal Structural Template

Abstract

A new method for molecular dynamics (MD) modeling of the glass structure using a crystal structural template is proposed. The template is based on the unit cell of the crystalline phase, whose composition is qualitatively similar to the modeled glass. Using this approach and multistage MD simulation, the model of the spatial structure of grade E borosilicate glass, reproducing its physicochemical characteristics, is obtained. The proposed method enables to model the glass structure using classical MD methods with greater productivity and stability.