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Title: Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [3]; ORCiD logo [1]
  1. Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Energetic Materials Center
  3. Bakhirev Scientific Research Inst. of Mechanical Engineering, Dzerzhinsk, Nizhny Novgorod (Russia)

In this work, we have proposed a holistic approach to design novel energetic materials by bridging synthesis, experimental characterization, computational modeling, and validation. Multiscale computational modeling that combines first-principles calculations, analytical theory, and empirical statistical analysis served to further advance the proposed methodology. The established materials design guiding principles led to development of a set of new energetic molecules, PHE-1, PHE-2, and PHE-3, that represent improved variations of the heterocyclic energetics and are predicted to be superior to the existing conventional energetic materials. Molecular mechanisms of the enhanced performance and sensitivity of the proposed energetic materials as a function of their chemical composition and structure are discussed.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344; AC02-05CH11231
OSTI ID:
1483297
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 43 Vol. 121; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Azasydnone – novel “green” building block for designing high energetic compounds journal January 2018
Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach journal June 2018