Strachan, Alejandro and van Duin, Adri C. T. and Goddard, William A., III (2004) Initial Chemical Events in the Energetic Material RDX under Shock Loading: Role of Defects. In: SHOCK COMPRESSION OF CONDENSED MATTER - 2003: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, Portland, Oregon, 20-25 July 2003. American Institute of Physics Conference Proceedings. No.706. American Institute of Physics , Melville, NY, pp. 895-898. ISBN 0-7354-0181-0 http://resolver.caltech.edu/CaltechAUTHORS:STRAaipcp04
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We use the recently developed reactive force field ReaxFF with molecular dynamics (MD) to study the role of voids on the initial chemical events in the high-energy material RDX under shock loading. We find that for strong shocks (particles velocity of 3 km/s) very small gaps (2 nm) lead to important over-heating (~ 1000 K). This over-heating facilitates chemical reactions and leads to a larger production of small molecules (such as NO2, NO, OH) than in perfect crystals shocked with the same strength. The chemical reactions occur after the void has collapsed and the ejected material re-compressed rather than when hot molecules are ejected out of the downstream surface.
|Item Type:||Book Section|
|Additional Information:||Copyright © 2004 American Institute of Physics. Issue Date: 20 July 2004. A.S. thanks B.L. Holian, T.C. Germann and E.M. Kober for helpful discussions. Work at Los Alamos was supported by the ASC Materials and Physics Modeling program. Work at Caltech was supported by DOE-ASC-ASAP and ONR (Judah Goldwasser).|
|Subject Keywords:||explosions, chemical reactions, shock wave effects, reaction kinetics, voids (solid), impact (mechanical), molecular dynamics method, temperature, velocity|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Archive Administrator|
|Deposited On:||13 Nov 2008 03:51|
|Last Modified:||26 Dec 2012 10:30|
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