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Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump

Çağin, T. and Jaramillo-Botero, A. and Gao, G. and Goddard, W. A., III (1998) Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump. Nanotechnology, 9 (3). pp. 143-152. ISSN 0957-4484.

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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 involve up to 10 000 atoms. With the Dreiding and universal force fields, we have optimized the structures of the two planetary gear designs and the 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.

Item Type:Article
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URLURL TypeDescription
Çağin, T.0000-0002-3665-0932
Jaramillo-Botero, A.0000-0003-2844-0756
Goddard, W. A., III0000-0003-0097-5716
Additional Information:© 1998 IOP Publishing Ltd. Received 6 January 1998, Print publication: Issue 3 (September 1998).
Issue or Number:3
Record Number:CaltechAUTHORS:CAGnanotech98
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:526
Deposited By: Archive Administrator
Deposited On:12 Jul 2005
Last Modified:12 Jul 2022 19:40

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