Molecular dynamics simulation of a nuclear waste glass matrix

Complex 5-and 6-oxide glass compositions were simulated using the major components of nuclear containment glasses in the same proportions. The local environmental structures obtained by molecular dynamics using Born-Mayer-Huggins potentials and three-body potentials showed overall agreement with experimental results and the simulated results were on the same order of magnitude with experimental values for the densities, thermal expansion coefficients and viscosities.