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Molecular Dynamics Simulations of Energetic Solids

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A continuing objective in the area of energetic materials is to reduce sensitivity toward impact and shock. One approach is to develop a better understanding of how factors related to the crystal lattice, e.g., defects, influence the initiation and propagation of detonation. Molecular dynamics is a useful tool for this purpose. This paper presents an overview of molecular dynamics treatments of energetic solids. Some of these have simulated initiation and propagation in idealized systems; others have focused on developing a satisfactory procedure for describing molecular crystals of practical significance. Our emphasis in this discussion is on the progress that has been made along the second lines.

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  1. Department of Chemistry, University of New Orleans, New Orleans, Louisiana, 70148

    Peter Politzer & Sylke Boyd

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Politzer, P., Boyd, S. Molecular Dynamics Simulations of Energetic Solids. Structural Chemistry 13, 105–113 (2002). https://doi.org/10.1023/A:1015748330357

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