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Theoretical chemical characterization of energetic materials

Published online by Cambridge University Press:  03 March 2011

Betsy M. Rice  and
Edward F.C. Byrd
Betsy M. Rice*
Affiliation:
Ballistics and Weapons Concepts Division, Weapons and Materials Research Directorate, United States Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005-5069
Edward F.C. Byrd
Affiliation:
Ballistics and Weapons Concepts Division, Weapons and Materials Research Directorate, United States Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005-5069
*
a) Address all correspondence to this author. e-mail: betsyr@arl.army.mil This paper was selected as the Outstanding Meeting Paper for the 2005 MRS Fall Meeting Symposium H Proceedings, Vol. 896.
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Abstract

Our research is focused on developing computational capabilities for the prediction of properties of energetic materials associated with performance and sensitivity. Additionally, we want to identify and characterize the dynamic processes that influence conversion of an energetic material to products upon initiation. We are attempting to achieve these goals through the use of standard atomistic simulation methods. In this paper, various theoretical chemistry methods and applications to energetic materials will be described. Current capabilities in predicting structures, thermodynamic properties, and dynamic behavior of these materials will be demonstrated. These are presented to exemplify how information generated from atomistic simulations can be used in the design, development, and testing of new energetic materials. In addition to illustrating current capabilities, we will discuss limitations of the methodologies and needs for advancing the state of the art in this area.

Keywords

Energetic materialSimulation
Type
Outstanding Meeting Papers
Information
Journal of Materials Research , Volume 21 , Issue 10 , October 2006 , pp. 2444 - 2452
Copyright
Copyright © Materials Research Society 2006

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References

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