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Nanoscale Simulations of Detonation

Andrew Joseph Heim

出版	University of California, Davis, 2007
URL	http://books.google.com.hk/books?id=Nv0ntfur3zIC&hl=&source=gbs_api

註釋

A fundamental study of detonation physics phenomena is presented utilizing Molecular Dynamics (MD) with the popular Reactive Emperical Bond Order (REBO) potential. We explore the effects that varying the strength of the interatomic bonding potentials of the reactive chemical species have on the detonation properties, shock velocity and critical width for sustained detonation. We conduct a much more thorough analysis of the thermodynamic properties of that model than has been done previously in order to quantitatively compare our observations with established theories. During this analysis, we discover some unconventional properties of the model. Using physical reasoning, we track down the cause of these unconventional thermodynamic behaviors and resolve them so that the model behaves more consistently with conventional systems, that is, more molecular ones as organic high explosives tend to be. In clearing up these issues with the model, we introduce into it the phenomenon of detonation instability, whereby transverse waves in the locally subsonic reaction zone influence the detonation propagation. This has never before been seen in MD simulations of detonation but is known well by experimentalists and continuum modelers.