MOLECULAR DYNAMICS SIMULATION OF THE VANADIUM PENTOXIDE GEL HOST

摘要

A model for subsequent use in molecular dynamics simulation of the V2O5 gel host is derived by reproducing the observed crystal structure. The band-like gel structure is then mimicked through a strategy whereby space is introduced between the layers of corner- and edge-sharing VO5 pyramids; the extent of these layers is then delimited in a second direction. Structural and dynamic properties of this somewhat simplistic gel model are analyzed. [References: 16]