Abstract
Despite decades of research, the microscopic details and extreme states of matter found within a detonating high explosive have yet to be elucidated. Here we present the first quantum molecular-dynamics simulation of a shocked explosive near detonation conditions. We discover that the wide-bandgap insulator nitromethane (CH3NO2) undergoes chemical decomposition and a transformation into a semimetallic state for a limited distance behind the detonation front. We find that this transformation is associated with the production of charged decomposition species and provides a mechanism to explain recent experimental observations.
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Acknowledgements
This work was carried out in part under the auspices of the US Department of Energy by the University of California, Lawrence Livermore National Laboratory (LLNL), under contract number W-7405-Eng-48. Project 06-SI-005 was funded by the Laboratory Directed Research and Development Program at LLNL.
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Contributions to this work: E.J.R., code development, simulations, data analysis; M.R.M., data analysis; L.E.F., data analysis, code development; K.G., code development; J.D.J., data analysis.
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Reed, E., Riad Manaa, M., Fried, L. et al. A transient semimetallic layer in detonating nitromethane. Nature Phys 4, 72–76 (2008). https://doi.org/10.1038/nphys806
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DOI: https://doi.org/10.1038/nphys806
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