Molecular Dynamics Simulation of Amorphous SiO2, B2O3, Na2O-SiO2, Na2O-B2O3, Na2O-B2O3-SiO2 Glasses with Variable Composition and with Cs2O and SrO Dopants

Selection of suitable glass composition for vitrification of high-level radioactive wastes (HLWs) is one of the major challenges in nuclear waste reprocessing. Atomic and molecular level understanding of various structural, thermodynamical, and dynamical properties of a glass matrix can help in preliminary screening and thus reduce the dependency to some extent on tedious experimental procedures. In that context, extensive molecular dynamics (MD) simulations have been performed to calculate various microscopic properties of the glass matrix. The present article demonstrates that the “Buckingham potential-included long-ranged Coulomb interaction” can be utilized to simulate the glasses of varied compositions. The proposed simulation model has been validated for a wide range of glass compositions: pure glass matrix—SiO2 and B2O3; binary glass mixtures—SiO2–B2O3, Na2O–SiO2, and Na2O–B2O3; ternary glass—Na2O–SiO2–B2O3; and also the Cs2O- and SrO-doped matrix of sodium borosilicate. Most importantly, the MD re...