Comprehensive End-to-End Design of Novel High Energy
Density Materials: II. Computational Modeling and Predictions
Roman Tsyshevsky
Philip Pagoria
Aleksandr S. Smirnov
Maija M. Kuklja
10.1021/acs.jpcc.7b07585.s001
https://acs.figshare.com/articles/journal_contribution/Comprehensive_End-to-End_Design_of_Novel_High_Energy_Density_Materials_II_Computational_Modeling_and_Predictions/5513119
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.
2017-10-02 00:00:00
heterocyclic energetics
Novel High Energy Density Materials
materials design
PHE
modeling
design novel
Molecular mechanisms
II
Computational Modeling
first-principles calculations
chemical composition
Comprehensive End-to-End Design