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Title: Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects

Journal Article · · Journal of Physical Chemistry. C
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1];  [1]
  1. Purdue Univ., West Lafayette, IN (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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Approximating the dynamics of atomic nuclei with classical equations of motion in molecular dynamics (MD) simulations causes an overprediction of the specific heat and omits zero-point energy which can have a crucial effect on predictions of the response of materials under dynamical loading. We use quantum and classical thermostats in reactive MD simulations to characterize the effect of energy distribution on the initiation and decomposition of the explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) under shock and thermal loading. Shock simulations using the multiscale shock technique (MSST) show that nuclear quantum effects not only increase the temperature rise during dynamical loading but also lower the shock temperature corresponding to the threshold for initiation of chemical reactions. The lower specific heat and presence of zero point energy contribute approximately equally to these effects. Thermal decomposition simulations show that nuclear quantum effects lower the activation barrier associated with reaction compared to classical simulations. Here, comparing quantum and classical simulations as a function of average kinetic energy shows that classical baths result in faster kinetics as compared with quantum ones; we explore the molecular origins of this observation.

Research Organization:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); US Department of the Navy, Office of Naval Research (ONR)
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1562371
Report Number(s):
LLNL-JRNL-772406; 962688; TRN: US2000690
Journal Information:
Journal of Physical Chemistry. C, Vol. 123, Issue 36; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 21 works
Citation information provided by
Web of Science

Figures / Tables (17)

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Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY