A quantum-based molecular dynamics study of the ICM-102/HNO3 host–guest reaction at high temperatures
Author:
Affiliation:
1. State Key Laboratory of Explosion Science and Technology
2. Beijing Institute of Technology
3. Beijing 100081
4. China
Abstract
The quantum-based MD method is used to investigate the reaction mechanism of a host–guest explosive system for the first time.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04511J
Reference28 articles.
1. Hydrogen Peroxide Solvates of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane
2. Detonation Velocity Measurement of a Hydrogen Peroxide Solvate of CL-20
3. Host–guest energetic materials constructed by incorporating oxidizing gas molecules into an organic lattice cavity toward achieving highly-energetic and low-sensitivity performance
4. Hunting for advanced high-energy-density materials with well-balanced energy and safety through an energetic host–guest inclusion strategy
5. Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach
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