Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation

Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation

High-energy-density materials (HEDMs) have a wide range of applications in many usages. Recently synthesized 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan (BFTF-1), composed of furoxan rings and fluorodinitromethyl groups, has shown advanced properties comparing to other existed HEDMs, such as...

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Bibliographic Details
Main Authors: Jianxin Li, Panpan Heng, Baoshan Wang, Bozhou Wang, Ning Liu, Xiaocong Wang
Format: Article
Language:English
Published: KeAi Communications Co. Ltd. 2023-06-01
Series:FirePhysChem
Subjects:
Thermal decomposition
Initial steps
BFTF-1
Fluorodinitromethyl
Furoxan
Online Access:http://www.sciencedirect.com/science/article/pii/S2667134422000682

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http://www.sciencedirect.com/science/article/pii/S2667134422000682

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