Computational simulation and modeling
of molecular-based materials
Oak Ridge National Laboratory
This is an abstract
for a poster to be presented at the
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
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: firstname.lastname@example.org