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Quantum Dynamical Studies of the Decomposition of Energetic Materials

Published online by Cambridge University Press:  15 February 2011

Herschel Rabitz  and
Eduardo Vilallonga
Eduardo Vilallonga
Affiliation:
Department of Chemistry, Princeton University, Princeton, New Jersey 08544.
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Abstract

We present a theoretical approach aimed at elucidating the microscopic dynamics of energetic materials fragmentation. Two interdependent components are combined to bridge the atomic and bulk realms. A hierarchy of quantal multiple-scattering expansions is first introduced to decompoce the complex reaction dynamics into coupled sequences of fewatom interactions, each of which is more amenable to calculation. This microscopic component is complemented by a continuum-mechanical process to account for energy flow into the as yet unreacted bulk material. Such a dual approach allows for quantum-mechanical treatment of coupled atomic-bulk dynamics in a self-consistent way that incorporates large thermal gradients. The analysis, in terms of coupled few-atom interactions, also yields additional insight into the various pathways for reactivity and energy transfer.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 296: Symposium Y – Structure and Properties of Energetic Materials , 1992 , 281
Copyright
Copyright © Materials Research Society 1993

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References

1. Karo, A.in ONR Workshop on Energetic Material Initiation Fundamentals, Chemical Propulsion Information Agency Publication 406, 1984.Google Scholar
2. Zel'dovich, Y. B. and Raiser, Y. P., Physics of Shockwaves and High Temperature Hydrodynamics Phenomena (Academic Press, New York, 1966).Google Scholar
3. Elert, M. L., Deaven, D. M., Brenner, D. W. and White, C. T., Phys. Rev. B 39, 1453 (1989);CrossRefGoogle Scholar
Lambrakos, S. G., Peyrard, M., Oran, E. S and Boris, J. P., Phys. Rev. B 39, 993 (1989).CrossRefGoogle Scholar
4. Cheng, H., Vilallonga, E. and Rabitz, H., to be published; Glöckle, W., The Quantum-Mechanical Few-Body Problem (Springer-Verlag, Berlin, 1983).Google Scholar
5. Vilallonga, E. and Rabitz, H., J. Chem. Phys. 97, 1576 (1992); 92, 3957 (1990).CrossRefGoogle Scholar
6. Askar, A. and Rabitz, H. A., Surf. Sci. 245, 411 and 425 (1991).CrossRefGoogle Scholar
7. Thacher, T., Rabitz, H. A. and Askar, A., J. Chem. Phys. 93, 4673, (1990);CrossRefGoogle Scholar
Thacher, T., Ganesan, S., Askar, A., and Rabitz, H., J. Chem. Phys. 85, 3655, (1986).CrossRefGoogle Scholar