Simulation of borosilicate glasses with non-constant force field molecular dynamics

Abstract

In this study the simulation of microscopical behavior of borosilicate glasses was conducted with non-constant force field molecular dynamics. The suggested model consists of classical pair potentials in the Buckingham form, long range Coulomb interaction, intramolecular bonded interactions and possibility of bond breaking and formation. The latter effects are accompanied by changes in the types of the bond-forming particles. The simulated system corresponds to the structure of borosilicate glasses with predominantly four-coordinated boron atoms. Different structure groups are formed due to the dissociation / formation of intramolecular bonds, and the processes of the glass network rearrangement intensifies with temperature increasing.

Hopping conductivity in a system with ZnS crystal lattice by non-constant force field molecular dynamics

“…The method is implemented in "azTotMD" software which is available on website http://ncffmd.ru / [7]. In our previous work we have demonstrated possibilities of the method and the software for simulation of redox processes in liquid media [8]. The aim of the present paper is to study percolation be-havior of a system with polaron hopping between localization centers placed according to ZnS crystal lattice.…”