Reactive Molecular Dynamics Study on the Effect of H2O on the Thermal Decomposition of Ammonium Dinitramide. Issue 10 (31st July 2020)

• Record Type: Journal Article
• Authors: Zeng, Tao; Yang, Rongjie; Li, Dinghua; Li, Jianmin; Guo, Xiaoyan; Luo, Peng
• Is Part Of: Propellants, explosives, pyrotechnics. Volume 45:Issue 10(2020)
• Page Start: 1590
• Page End: 1599
• Publication Date: 2020-07-31
• Subjects: Ammonium dinitramide (ADN) -- Water content -- Reactive molecular dynamics simulations -- ReaxFF-lg force field; Propellants -- Periodicals; Explosives -- Periodicals; 662.2
• DOI: 10.1002/prep.201900309
• Languages: English
• ISSNs: 0721-3115

Abstract

Abstract: Ammonium dinitramide (ADN) is a halogen‐free green oxidizer, which is widely used in energetic materials because of its positive oxygen balance and low characteristic signal. However, ADN is easy to absorb moisture, which affects its storage and safety performances. It is of great significance to study the effect of water on its thermal decomposition mechanism. In this paper, the thermal decomposition processes of the ADN with water contents of 0 %, 1 %, 2 %, 5 %, and 10 % are simulated by large‐scale reactive molecular dynamics simulations. The reaction pathway and the evolution of the main products are analyzed in detail. The results show that the ADN is not stable and decompose easily, namely ADN → NH3 (NH4 )+HN3 O4 (N3 O4 ). The H2 O has a significant effect on the thermal decomposition of the ADN. The water contents of 2 % and 5 % can better promote the decomposition of the ADN and the degree of decomposition is also more thorough. Abstract :