Solid State Ionics, Vol.85, No.1-4, 1-7, 1996
Molecular-Dynamics Simulation of the Vanadium Pentoxide Gel Host
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.