Molecular Dynamics Simulations of Oxide Glasses

Abstract

Molecular dynamics (molecular dynamics (MD)), one of the most important atomistic computer simulation methods, and its applications in glass simulations is introduced in this chapter. Essential ingredients of MD simulations such as empirical potentials, thermodynamic ensembles, integration algorithms, and procedures for glass structure generation, as well as structure analysis and property calculations, are covered. MD simulations of silicate-based glasses including silica glass, sodium silicate, soda lime silicate and sodium aluminosilicate glasses, silica glass/water interfaces are given as examples. Issues such as validation of simulated structure models, empirical potential development, and extending time and length scale of simulations are discussed. The chapter concludes with an outlook on future directions of MD simulations of glasses.