Computational Approaches
to Nanotechnology
California Institute of Technology
This is an abstract
for a talk to be given 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.
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:
- arrays of single wall nanotubes
- dendritic polymers designed for self-assembly into
interesting structures
- design and simulation of nanoscale machines
- 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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