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Theoretical Chemical Characterization of Energetic Materials

Published online by Cambridge University Press:  26 February 2011

Betsy Mavity Rice  and
Edward F. C. Byrd
Betsy Mavity Rice
Affiliation:
betsyr@arl.army.mil, U. S. Army Research Laboratory, AMSRD-ARL-WM-BD, US ARL, AMSRD-ARL-WM-BD, Bldg. 4600, Aberdeen Proving Ground, MD, 21005-5069, United States, 410-306-1904, 410-306-1909
Edward F. C. Byrd
Affiliation:
Ballistics and Weapons Concepts DivisionWeapons and Materials Research DirectorateU. S. Army Research LaboratoryAberdeen Proving Ground, Maryland 21005-5069
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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 materialsimulationcrystallographic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 896: Symposium H – Multifunctional Energetic Materials , 2005 , 0896-H07-01
Copyright
Copyright © Materials Research Society 2006

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References

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