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Computational Approaches to Nanotechnology

William A. Goddard*

California Institute of Technology

This is an abstract for a talk to be given at the Fifth Foresight Conference on Molecular Nanotechnology.

Critical to rapid progress in synthesizing and characterizing nanoscale structures with unique properties are accurate simulations. Since a 100 nanometer cube might contain 64 million atoms, there are significant challenges in using atomistic techniques to predict the structures and properties. We will summarize some of the advances in quantum chemical, force field, molecular dynamics, nonequilibrium molecular dynamics, and Monte Carlo techniques now being developed to address these problems.

We will apply these methods to several systems of current interests including:

1. arrays of single wall nanotubes
2. dendritic polymers designed for self-assembly into interesting structures
3. design and simulation of nanoscale machines
4. microelectromechanical sensors (MEMS) based on silicon and polycrystalline diamond (PCD)

*Corresponding Address:
Prof. William A. Goddard, Charles and Mary Ferkel Professor of Chemistry and Applied Physics, Beckman Institute 139-74, California Institute of Technology, Pasadena, CA 91125, email: wag@www.wag.caltech.edu
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