Molecular Dynamics Computation of the Properties and Growth Kinetics of Metal-Oxide Nanoparticles

University Of Maryland, College Park, College Park MD

Investigators

Abstract

Abstract CTS-0083062 M. Zachariah, University of Minnesota The proposal is an extension of the PI's ongoing work, trying to establish the relationship between the bulk properties of metal oxides and the underlying processes which take place between their component nanoscale particles. The latter are characterized by such thermophysical properties as surface tension, viscosity and diffusion coefficients. The collision dynamics of such particles will be computed by classical molecular dynamics, and their properties chosen so that the calculated bulk (continuum) properties coincide with their corresponding experimental value. In this manner, it is possible to predict the properties of metal oxides through reliable microscopic models, at ever decreasing sizes. It is proposed in particular, to study silica clusters with 2- or 3 body potentials. Similarly, it is planned to model the coalescence process (i.e. sintering) with an atomistic simulation of particle-particle impact.