May 1, 2006

FRONTIERS IN MATERIALS SCIENCE
VINSE COLLOQUIUM SERIES

Dr. Kristen A. Fichthorn
Merrell R. Fenske Professor
The Pennsylvania State University
Department of Chemical Engineering
University Park, Pennsylvania
"Atomic-Scale Simulations in the Nanoscience of Interfaces"

Abstract. With increasing capacity for computation in recent years, along with algorithmic advances, molecular-level simulations can allow for discoveries in nanoscience that yield predictive power for nanotechnology.  In this talk, I will highlight two such examples from our recent work.  In one project, we are using molecular-dynamics and Monte-Carlo simulations to understand the forces and assembly of colloidal nanoparticles.  I will illustrate the complex dependence of nanoparticle solvation forces on particle size and shape and their role in determining the stability and assembly of nanoparticle suspensions.  I will also discuss our work aimed at coarse-grained modeling of assembly in colloidal nanowire suspensions.  In a second project, an ongoing effort in our research has been to develop algorithms for multi-scale modeling of thin-film epitaxy.  I will highlight our recent work on accelerated molecular-dynamics simulations and their application to understanding the growth of Co on Cu surfaces.