NDLI: Reactive Molecular Dynamics of Shock- and Shear-Induced Chemistry in Energetic Materials for Future Force Insensitive Munitions

Content Provider	IEEE Xplore Digital Library
Author	Zybin, S.V. Goddard, W.A. Peng Xu Budzien, J. Thompson, A.
Copyright Year	2009
Abstract	We report an approach to large-scale atomistic simulations of chemical initiation processes in shocked energetic materials based on parallel implementation of the ReaxFF reactive force field. Here, we present results of reactive molecular dynamics (MD) simulations of shocked Pentaerythritol Tetranitrate (PETN) single crystal, a conventional high explosive. We study a planar wall impact to compare mechanical and chemical response at different speeds. The dominant initiation reactions in both systems lead to the formation of NO2. The lagging secondary reactions lead to a formation of water, nitrogen, and other products. By tracking the position of the shock front as a function of time, we have been able to observe how the shock velocity changes in response to the storage and release of chemical energy behind the shock front. We also investigate the effect of shear along different slip systems on chemical initiation. All calculations are performed with massively parallel MD code GRASP enabling multi-million atom reactive MD simulations of chemical processes in many important stockpile materials.
Starting Page	230
Ending Page	236
File Size	1368635
Page Count	7
File Format	PDF
ISBN	9781424457687
e-ISBN	9781424457694
DOI	10.1109/HPCMP-UGC.2009.39
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2009-06-15
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Program processors Sensitivity Electric shock Force Crystals Chemicals
Content Type	Text
Resource Type	Article

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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