Molecular dynamics simulation of lead borate and related glasses in multicomponent systems for low melting vitrification of nuclear wastes

Glasses based on lead oxide have excellent properties in general such as low melting point, high chemical durability and high stability of glassy form, which are suitable for the preservation of volatile nuclear wastes in a permanent vitrified form. In order to confirm the long-term performance of lead borate based glasses it is necessary to establish dissolution and diffusion processes based on a reliable model of the glass structure. In the present study molecular dynamics (MD) simulation of lead borate based glasses was carried out introducing a dummy negative point charge to reproduce asymmetric PbO _n units. Parameters for the dummy charge were optimized based on the comparison between calculated radial distribution function and experimental one. Asymmetric coordination around Pb, for example trigonal bipyramid, was successfully reproduced in the MD simulated binary and ternary glass models. The simple model using the dummy charge was confirmed to be valid for further simulations of multicomponent glasses containing nuclear wastes and heavy elements.