TY - JOUR
T1 - Reactive Molecular Dynamics Study on the Effect of H2O on the Thermal Decomposition of Ammonium Dinitramide
AU - Zeng, Tao
AU - Yang, Rongjie
AU - Li, Dinghua
AU - Li, Jianmin
AU - Guo, Xiaoyan
AU - Luo, Peng
N1 - Publisher Copyright:
© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2020/10/1
Y1 - 2020/10/1
N2 - 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 (Formula presented.) NH3(NH4)+HN3O4(N3O4). The H2O 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.
AB - 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 (Formula presented.) NH3(NH4)+HN3O4(N3O4). The H2O 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.
KW - Ammonium dinitramide (ADN)
KW - Reactive molecular dynamics simulations
KW - ReaxFF-lg force field
KW - Water content
UR - http://www.scopus.com/inward/record.url?scp=85088841803&partnerID=8YFLogxK
U2 - 10.1002/prep.201900309
DO - 10.1002/prep.201900309
M3 - Article
AN - SCOPUS:85088841803
SN - 0721-3115
VL - 45
SP - 1590
EP - 1599
JO - Propellants, Explosives, Pyrotechnics
JF - Propellants, Explosives, Pyrotechnics
IS - 10
ER -