Calculation of the detonation state of HN3 with quantum accuracy

Pham, Cong Huy; Lindsey, Rebecca K.; Fried, Laurence E.; Goldman, Nir

doi:10.1063/5.0029011

Title: Calculation of the detonation state of HN₃ with quantum accuracy

Journal Article · Tue Dec 08 00:00:00 EST 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0029011· OSTI ID:1755820

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Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Davis, CA (United States)

HN₃ is a unique liquid energetic material that exhibits ultrafast detonation chemistry and a transition to metallic states during detonation. We combine the Chebyshev interaction model for efficient simulation (ChIMES) many-body reactive force field and the extended-Lagrangian multiscale shock technique molecular dynamics method to calculate the detonation properties of HN₃ with the accuracy of Kohn–Sham density-functional theory. ChIMES is based on a Chebyshev polynomial expansion and can accurately reproduce density-functional theory molecular dynamics (DFT-MD) simulations for a wide range of unreactive and decomposition conditions of liquid HN₃. We show that addition of random displacement configurations and the energies of gas-phase equilibrium products in the training set allows ChIMES to efficiently explore the complex potential energy surface. Schemes for selecting force field parameters and the inclusion of stress tensor and energy data in the training set are examined. Structural and dynamical properties and chemistry predictions for the resulting models are benchmarked against DFT-MD. We demonstrate that the inclusion of explicit four-body energy terms is necessary to capture the potential energy surface across a wide range of conditions. Our results generally retain the accuracy of DFT-MD while yielding a high degree of computational efficiency, allowing simulations to approach orders of magnitude larger time and spatial scales. The techniques and recipes for MD model creation we present allow for direct simulation of nanosecond shock compression experiments and calculation of the detonation properties of materials with the accuracy of Kohn–Sham density-functional theory.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1755820

Report Number(s):: LLNL-JRNL-812494; 1019554; TRN: US2205998

Journal Information:: Journal of Chemical Physics, Vol. 153, Issue 22; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Calculation of the detonation state of HN3 with quantum accuracy

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Title: Calculation of the detonation state of HN₃ with quantum accuracy