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Hydrogen Promoted Decomposition of Ammonium Dinitramide: an ab initio Molecular Dynamics Study
Ling-hua Tan*,Jian-hua Xu,Lei Shi,Xu-ran Xu,Gui-xiang Wang,Wei Jiang
Author NameAffiliationE-mail
Ling-hua Tan* National Special Superfine Power Engineering Research Center, Nanjing University of Science and Technology, Nanjing 210094, China tanlh@njust.edu.cn 
Jian-hua Xu School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
Lei Shi School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
Xu-ran Xu School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
Gui-xiang Wang School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
Wei Jiang National Special Superfine Power Engineering Research Center, Nanjing University of Science and Technology, Nanjing 210094, China  
Abstract:
Thermal decomposition of a famous high oxidizer ammonium dinitramide (ADN) under high temperatures (2000 and 3000 K) was studied by using the ab initio molecular dynamics method.Two different temperature-dependent initial decomposition mechanisms were observed in the unimolecular decomposition of ADN,which were the intramolecular hydrogen transfer and N-NO2 cleavage in N (NO2)-.They were competitive at 2000 K,whereas the former one was predominant at 3000 K.As for the multimolecular decomposition of ADN,four different initial decomposition reactions that were also temperature-dependent were observed.Apart from the aforementioned mechanisms,another two new reactions were the intermolecular hydrogen transfer and direct N-H cleavage in NH4+.At the temperature of 2000 K,the N-NO2 cleavage competed with the rest three hydrogen-related decomposition reactions,while the direct N-H cleavage in NH4+ was predominant at 3000 K.After the initial decomposition,it was found that the temperature increase could facilitate the decomposition of ADN,and would not change the key decomposition events.ADN decomposed into small molecules by hydrogen-promoted simple,fast and direct chemical bonds cleavage without forming any large intermediates that may impede the decomposition.The main decomposition products at 2000 and 3000 K were the same,which were NH3,NO2,NO,N2O,N2,H2O,and HNO2.
Key words:  Ammonium dinitramide  High temeprature  ab initio molecular dynamics  Hydrogen transfer
FundProject:This work was supported by the Fundamental Research Funds for the Central Universities (No.30916011315), the Priority Academic Program Development of Jiangsu Higher Education Institutions, and the Fundamental Research Funds for the Central Universities (No.30916011317).
氢催化的二硝酰胺铵热分解的从头算分子动力学研究
谈玲华*,徐建华,石磊,徐旭冉,王桂香,姜炜
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DOI:10.1063/1674-0068/31/cjcp1708161
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