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Molecular Dynamics and Ab Initio SCF-MO Modeling of Nanogenerator and Nanologic Circuit Molecules

J.A. Darsey1, B.K. Rao2, B.G. Sumpter3a, and D.W. Noid3b

1Department of Chemistry, University of Arkansas at Little Rock, Little Rock, AR 72204; email:
2Department of Physics, Virginia Commonwealth University, Richmond, VA 23284; email:
3Chemical and Analytical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831; email: [a] or [b]

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

Nanomolecules represent the ultimate in miniaturization and will facilitate a revolution in engineering, chemistry, medicine, computer technology, and many other fields. The specific molecules we have studied are various substituted poly(phenylene vinylenes) and modifications to these molecules. We have simulated these molecules to determine the best candidate for synthesis. We also modeled several different molecules which can be "coupled" to our nanogenerator molecule for the extraction of useful energy. Studies of several conductive polymers have been conducted including poly(phenylene vinylene), polyaniline and polycroconaine. Successfully coupling several nanogenerator molecules in a particular architecture, can lead to a design of the ultimate computer using these"logic circuits molecules". By tailoring the composition and geometry of these nanogenerator molecules, different excitation frequencies can be used to excite different parts of the CPU of a nanocomputer, similar to the way different stimuli excite different parts of a human brain. The possibilities are enormous because we would have a totally different way to program a "nanocomputer" relative to the traditional way current computers are programmed.

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