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Molecular Dynamics Studies of Nanoparticles of Energetic Materials

Published online by Cambridge University Press:  01 February 2011

Saman Alavi ,
Gustavo F. Velardez  and
Donald L. Thompson
Saman Alavi
Affiliation:
Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, USA
Gustavo F. Velardez
Affiliation:
Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, USA
Donald L. Thompson
Affiliation:
Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, USA
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Abstract

The structural properties of several nanoparticles of 2,4,6,8,10,12-hexanitrohexaazaiso-wurtzitane, HNIW or CL-20, are studied by using molecular dynamics simulations. The internal structure of the CL-20 molecule is held rigid and the intermolecular interactions in the nanoparticles are taken from a previously developed force field. [Sorescu et al., J. Phys. Chem. B, 102, 948 (1998)] Molecular dynamics simulations of solid-like and annealed nanoparticles with 48 and 88 CL-20 molecules have been carried out in the solid-state range of temperatures from 50 to 500 K. The center-of-mass to center-of-mass radial distribution functions, dipole-dipole correlation function, the orientations of the surface dipoles, and the density of the nanoparticles were calculated at fixed temperatures for the nanoparticles.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 800: Symposium AA – Synthesis, Characterization, and Properties of Energetic/Reactive Nanomaterials , 2003 , AA8.5
Copyright
Copyright © Materials Research Society 2004

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