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Molecular modelling of dendrimers for nanoscale applications

Çağin, Tahir and Wang, Guofeng and Martin, Ryan and Breen, Nicholas and Goddard, William A., III (2000) Molecular modelling of dendrimers for nanoscale applications. Nanotechnology, 11 (2). pp. 77-84. ISSN 0957-4484. doi:10.1088/0957-4484/11/2/307.

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Dendrimers are well defined, highly branched macromolecules that radiate from a central core and are synthesized through a stepwise, repetitive reaction sequence that guarantees complete shells for each generation, leading to polymers that are monodisperse. The synthetic procedures developed for dendrimer preparation permit nearly complete control over the critical molecular design parameters, such as size, shape, surface/interior chemistry, flexibility, and topology. Recent results suggest that dendritic polymers may provide the key to developing a reliable and economical fabrication and manufacturing route to functional nanoscale materials that would have unique properties (electronic, optical, opto-electronic, magnetic, chemical, or biological). In turn, these could be used in designing new nanoscale devices. In this paper, we determine the 3D molecular structure of various dendrimers with continuous configurational Boltzmann biased direct Monte Carlo method and study their energetic and structural properties using molecular dynamics after annealing these molecular representations.

Item Type:Article
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URLURL TypeDescription
Çağin, Tahir0000-0002-3665-0932
Wang, Guofeng0000-0001-8249-4101
Goddard, William A., III0000-0003-0097-5716
Additional Information:© Institute of Physics and IOP Publishing Limited 2000. Received 2 March 2000; Print publication: Issue 2 (June 2000) SPECIAL ISSUE FEATURING PAPERS FROM THE 7TH FORESIGHT CONFERENCE ON MOLECULAR NANOTECHNOLOGY The research projects reported in this paper are supported by grants ARO-MURI, ARO-AASERT and ARO-DURIP. The facilities of MSC is also supported by funds from NSF (CHE 95-22179), DOE-ASCI, NASA/Ames, Avery Dennison, BP Chemical, Beckman Institute, Chevron Petroleum Technology Co, Chevron Chemical Co, Dow Chemical, Exxon, and Seiko-Epson.
Funding AgencyGrant Number
Army Research Office (ARO)UNSPECIFIED
NSFCHE 95-22179
Department of Energy (DOE)UNSPECIFIED
NASA Ames Research CenterUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
Chevron Chemical Co.UNSPECIFIED
Dow Chemical CompanyUNSPECIFIED
Issue or Number:2
Record Number:CaltechAUTHORS:CAGnano00
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ID Code:1748
Deposited By: Archive Administrator
Deposited On:15 Feb 2006
Last Modified:12 Jul 2022 19:50

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