Insight into the roles of small molecules in CL-20 based host–guest crystals: a comparative DFT-D study
Author:
Affiliation:
1. Institute for Computation in Molecular and Materials Science
2. School of Chemical Engineering
3. Nanjing University of Science and Technology
4. Nanjing 210094
5. China
Abstract
The host–guest inclusion strategy has emerged as a promising method for developing advanced energetic materials and has been successfully applied to a CL-20 crystal.
Funder
National Natural Science Foundation of China
Science Challenge Project
Publisher
Royal Society of Chemistry (RSC)
Subject
Condensed Matter Physics,General Materials Science,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CE/D0CE00853B
Reference42 articles.
1. A review of advanced high performance, insensitive and thermally stable energetic materials emerging for military and space applications
2. DFT Studies on the Four Polymorphs of Crystalline CL-20 and the Influences of Hydrostatic Pressure on ε-CL-20 Crystal
3. Synthesis of polyazapolycyclic caged polynitramines
4. The Solubility of ?-CL-20 in Selected Materials
5. Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity
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1. Comparative Study of Experiments and Calculations on the Guest Molecules’ Escaping Mechanism of CL-20-Based Host–Guest Energetic Materials;The Journal of Physical Chemistry C;2023-06-12
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