Computational simulation and modeling
of molecular-based materials

B.G. Sumpter*, R.E. Tuzun, D.W. Noid, K. Solhberg

Oak Ridge National Laboratory

This is an abstract for a poster to be presented at the
Fifth Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is available on the web.


Computer simulation and modeling have become powerful tools for understanding the structure and properties of a broad range of materials. Simulations, both atomistic and continuum, are playing an increasingly prominent role in materials science, chemistry, engineering, molecular biology, and nanotechnology. Beyond the relatively conventional studies of point and planar defects or simply providing more detailed and better understanding of experimental data, modern computational chemistry provides tools for studying complex processes involving fracture, fatigue, machining and for examining and extending analytic theories. In this poster we present an overview of a number of novel computational techniques that can be used to examine the structure and properties of materials (ranging from small molecules to polymers) and demonstrate their application to molecular nanotechnology: dynamics of nano-structured materials, nano- fluidics, nano-tribology, control dynamics of nano-sized objects, and property prediction/modeling. A number of provocative results demonstrating the unique behavior of matter at the nanometer scale will be discussed.

Research sponsored by the Division of Materials Sciences, Office of Basic Energy Sciences, U.S. Department of Energy under contract DE-AC05-96OR22464 with Lockheed-Martin Energy Research Corp.

*Corresponding Address:
Bobby G. Sumpter, Oak Ridge National Laboratory, Chemical and Analytical Sciences Division, P. O. Box 2008, Oak Ridge, TN 37831-6197, ph: 423-574-4973, fax: 423-576-5235, email: