New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Kroonblawd, Matthew P.; Lafourcade, Paul; Fried, Laurence E.; Maillet, Jean-Bernard; Sewell, Tommy

doi:10.1021/acs.jced.3c00756

Title: New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Journal Article · 06 March 2024 · Journal of Chemical and Engineering Data

DOI: https://doi.org/10.1021/acs.jced.3c00756 · OSTI ID:2337585

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Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
French Alternative Energies and Atomic Energy Commission, Arpajon (France); Université Paris-Saclay, Bruyeres-le-Chatel (France)
University of Missouri, Columbia, MO (United States)

Insensitive high explosives based on TATB (1,3,5-triamino-2,4,6-trinitrobenzene) are needed in applications when safety is of paramount importance, but the basic material properties that give rise to its insensitivity are not fully understood. Molecular dynamics modeling using empirical force fields (FFs) has been the main route to characterize many complicated dynamical properties of TATB single crystal, but these FFs have not been comprehensively tested at extreme conditions typical of detonation. We collect a benchmark data set of (quasi)static TATB physical properties as determined by experiments and electronic structure calculations and apply this data set to validate four existing TATB FFs along with a new TATB FF that we develop here and denote as the CEA-LLNL-Missouri (CLM) FF. Benchmark data include vibrational spectra, the TATB crystal temperature–pressure–volume equation of state and lattice parameters, properties of TATB crystal polymorphs and transitions to the gaseous and liquid states, dimer energy landscapes, the pressure-dependent elastic tensor, and the energy landscape for inelastic deformation via sliding of TATB crystal layers. As a general assessment, we find that the two existing nonreactive FFs are more accurate in describing TATB’s physical properties compared to the two variants of the ReaxFF reactive FF considered. The new CLM FF is found to consistently yield similar or better agreement with experiments and electronic structure theory than any of the existing FF models, and it presents a distinct improvement in accurately modeling TATB elasticity and equation of state. So this work is expected to help improve the accuracy of FF-based modeling of complicated dynamic responses that ultimately govern the safety and performance characteristics of this material.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2337585

Report Number(s):: LLNL-JRNL-857938; {"Journal ID: ISSN 0021-9568",1085741}

Journal Information:: Journal of Chemical and Engineering Data, Journal Name: Journal of Chemical and Engineering Data Journal Issue: 4 Vol. 69; ISSN 0021-9568

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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