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Molecular Mechanics and Molecular Dynamics Analysis of Drexler-Merkle Gears and Neon Pump

T. Cagin*, A. Jaramillo-Botero, G. Gao, and W. A. Goddard, III

California Institute of Technology

This is an abstract for a talk to be given at the Fifth Foresight Conference on Molecular Nanotechnology. The full paper is available at http://www.wag.caltech.edu/foresight/foresight_1.html

Over the past two years at the Materials and Process Simulation Center we have been developing simulation approaches for studying the molecular nanomachine designs pioneered by Drexler and Merkle. These nanomachine designs such as planetary gears and neon pump are described with atomistic details and involves up to 10000 atoms.

With the Dreiding and Universal Force Fields we have optimized the structures of the two Planetary Gear design and Neon Pump. At the Fourth Foresight conference we reported rotational impulse dynamics studies of the first and second generation designs of Planetary Gears undergoing very high frequency rotational motions. We will explore stability of these designs in the lower frequency regimes which require long time simulations. We will report the molecular mechanics and molecular dynamics simulations performed on these model systems. We explore the following modes in these studies:

  1. Impulse mode
  2. Constant angular velocity -Perpetual rotation -
  3. Constant torque -Acceleration from rest-



*Corresponding Address:
Dr. Tahir Cagin, Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125, ph: 818-395-2728, fax: 818-585-0918, email: tahir@wag.caltech.edu
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