Quantum dynamical studies of the decomposition of energetic materials

Herschel Rabitz, Eduardo Vilallonga

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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 decompose the complex reaction dynamics into coupled sequences of few-atom 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.

Original languageEnglish (US)
Title of host publicationStructure and Properties of Energetic Materials
PublisherPubl by Materials Research Society
Number of pages6
ISBN (Print)1558991913
StatePublished - 1993
EventSymposium on Atomic-scale Imaging of Surfaces and Interfaces -
Duration: Nov 30 1992Dec 2 1992

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


OtherSymposium on Atomic-scale Imaging of Surfaces and Interfaces

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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