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Recently high quality structures have become available for the M1 and M2 phases of the MoVNbTeO multi-metal oxide (MMO) catalysts capable of selectively activating propane to form acrylonitrile and other important monomers for modern polymer materials. However the details of the chemical mechanisms controlling selectivity and activity have remained elusive because important sites in these structures...
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...
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