Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions
- Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Energetic Materials Center
- 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
Similar Records
Hydrogen initiative: An integrated approach toward rational nanocatalyst design for hydrogen production. Technical Report-Year 1
Novel Optimization Methodology for Welding Process/Consumable Integration