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Computational Materials Chemistry at the Nanoscale

Çağin, Tahir and Che, Jianwei and Qi, Yue and Zhou, Yanhua and Demiralp, Ersan and Gao, Guanghua and Goddard, William A., III (1999) Computational Materials Chemistry at the Nanoscale. Journal of Nanoparticle Research, 1 (1). pp. 51-69. ISSN 1388-0764. doi:10.1023/A:1010009630519.

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In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular dynamics (MD) simulations on nanoscale assemblies of such materials as carbon nanotubes, diamond surfaces, metal alloy nanowires, and ceramics. We also include here the results of nonequilibrium MD simulations on the nanorheology of a monolayer of wear inhibitor self-assembled on two metal oxide surfaces, separated by hexadecane lubricant, and subjected to steady state shear. We also present recent developments in force fields (FF) required to describe bond breaking and phase transformations in such systems. We apply these to study of plasticity in metal alloy nanowires where we find that depending on the strain rate, the wire may deform plastically (forming twins), neck and fracture, or transition to the amorphous phase.

Item Type:Article
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URLURL TypeDescription ReadCube access
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© Kluwer Academic Publishers 1999. Received 17 July 1998; accepted 9 November 1998. The research projects reported in this paper are supported by grants from DOE-ASCI, NASA/Ames (Computational Nanotechnology grant), NASA-JPL, Owens Corning, and Chevron Research Technology Co. We thank Drs. Yungchan Tang, N. Tom Huff, and Mike Gardos for helpful discussions. The facilities of MSC is also supported by funds from NSF (CHE 95-22179), ARO/DURIP, ARO-MURI, ONR; Asahi Chemical, Avery Dennison, BP Chemical, Beckman Institute, Chevron Petroleum Technology Co., Chevron Chemical Co., Exxon, and Seiko-Epson. We acknowledge the significant contributions of computer time provided by NCSA (Larry Smarr).
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Chevron Research and Technology Co.UNSPECIFIED
NSFCHE 95-22179
Army Research Office (ARO)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Chevron Chemical Co.UNSPECIFIED
Subject Keywords:multiscale simulations, nanoscale applications, molecular dynamics, force fields, nanorheology, nanowires
Issue or Number:1
Record Number:CaltechAUTHORS:20170408-171509848
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Official Citation:Çağın, T., Che, J., Qi, Y. et al. Journal of Nanoparticle Research (1999) 1: 51. doi:10.1023/A:1010009630519
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76312
Deposited By: 1Science Import
Deposited On:24 May 2017 21:56
Last Modified:15 Nov 2021 16:59

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