Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity

doi:10.1016/j.cjche.2024.01.026

中国化学工程学报 ›› 2024, Vol. 74 ›› Issue (10): 249-258.DOI: 10.1016/j.cjche.2024.01.026

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Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity

Shuai Zheng¹, Yinglei Wang², Dongdong Hu¹, Zhiyong Zhou³, Chuan Xiao⁴, Shichao Tian³, Zhongqi Ren^1,4

1 State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China;
2 Xi'an Modern Chemistry Research Institute, Xi'an 710065, China;
3 Engineering Research Center of Preparation Technology of Ultra-Pure Chemicals for Integrated Circuits, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China;
4 China North Industries Group Corporation Limited, Beijing 100000, China

收稿日期:2023-10-12 修回日期:2023-12-21 接受日期:2024-01-10 出版日期:2024-10-28 发布日期:2024-08-13
通讯作者: Chuan Xiao,E-mail:18519922926@139.com;Shichao Tian,E-mail:tianshichao@mail.buct.edu.cn;Zhongqi Ren,E-mail:renzq@mail.buct.edu.cn
基金资助:
This work was supported by the National Natural Science Foundation of China (22125802).

Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity

Shuai Zheng¹, Yinglei Wang², Dongdong Hu¹, Zhiyong Zhou³, Chuan Xiao⁴, Shichao Tian³, Zhongqi Ren^1,4

1 State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China;
2 Xi'an Modern Chemistry Research Institute, Xi'an 710065, China;
3 Engineering Research Center of Preparation Technology of Ultra-Pure Chemicals for Integrated Circuits, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China;
4 China North Industries Group Corporation Limited, Beijing 100000, China

Received:2023-10-12 Revised:2023-12-21 Accepted:2024-01-10 Online:2024-10-28 Published:2024-08-13
Contact: Chuan Xiao,E-mail:18519922926@139.com;Shichao Tian,E-mail:tianshichao@mail.buct.edu.cn;Zhongqi Ren,E-mail:renzq@mail.buct.edu.cn
Supported by:
This work was supported by the National Natural Science Foundation of China (22125802).

摘要/Abstract

摘要： In this work, we utilize a cocrystallization technique to solve the problem of high hygroscopicity of the high-energy oxidant ammonium dinitramide (ADN). For this purpose, a non-hygroscopic oxidant, triaminoguanidine nitrate (TAGN), is selected as the cocrystallization ligand. The ADN/TAGN system is simulated by using Material Studio 5.5 software, and the DFT of ADN and TAGN molecules are calculated by Gaussian09 software. The most stable molar ratio of the ADN/TAGN cocrystallization is determined to be 1:1, and the hydrogen bonding between the H atom of ADN and the O atom in the TAGN is the driving force for the formation of cocrystals in this system. Moreover, the electrostatic potential interaction pairing energy difference (△E_pair) < 0 kJ·mol^-1 (-12.71 kJ·mol^-1) for n_ADN:n_TAGN = 1:1 again indicates cocrystallization at this molar ratio. The crystal structure and crystal morphology is predicted. And the hygroscopicity of ADN/TAGN cocrystal at 20 °C and 40% relative humidity is calculated to be only 0.45%. The mechanism of hygroscopicity is investigated by examining the roughness of each crystal surface. Overall, the more hygroscopic it is in terms of surface roughness, with the roughest crystal surface (0 1 $\overline{2}$) having a hygroscopicity of 1.78, which corresponds to a saturated hygroscopicity of 0.61%. The results show that the (0 0 1) crystal surface has the smallest band gap (1.06 eV) and the largest sensitivity. Finally, the oxygen equilibrium value for the ADN/TAGN system is calculated to be -8.2%.

关键词: Ammonium dinitramide, Triaminoguanidine nitrate, Cocrystallization, Hygroscopicity

Abstract: In this work, we utilize a cocrystallization technique to solve the problem of high hygroscopicity of the high-energy oxidant ammonium dinitramide (ADN). For this purpose, a non-hygroscopic oxidant, triaminoguanidine nitrate (TAGN), is selected as the cocrystallization ligand. The ADN/TAGN system is simulated by using Material Studio 5.5 software, and the DFT of ADN and TAGN molecules are calculated by Gaussian09 software. The most stable molar ratio of the ADN/TAGN cocrystallization is determined to be 1:1, and the hydrogen bonding between the H atom of ADN and the O atom in the TAGN is the driving force for the formation of cocrystals in this system. Moreover, the electrostatic potential interaction pairing energy difference (△E_pair) < 0 kJ·mol^-1 (-12.71 kJ·mol^-1) for n_ADN:n_TAGN = 1:1 again indicates cocrystallization at this molar ratio. The crystal structure and crystal morphology is predicted. And the hygroscopicity of ADN/TAGN cocrystal at 20 °C and 40% relative humidity is calculated to be only 0.45%. The mechanism of hygroscopicity is investigated by examining the roughness of each crystal surface. Overall, the more hygroscopic it is in terms of surface roughness, with the roughest crystal surface (0 1 $\overline{2}$) having a hygroscopicity of 1.78, which corresponds to a saturated hygroscopicity of 0.61%. The results show that the (0 0 1) crystal surface has the smallest band gap (1.06 eV) and the largest sensitivity. Finally, the oxygen equilibrium value for the ADN/TAGN system is calculated to be -8.2%.

Key words: Ammonium dinitramide, Triaminoguanidine nitrate, Cocrystallization, Hygroscopicity

Shuai Zheng, Yinglei Wang, Dongdong Hu, Zhiyong Zhou, Chuan Xiao, Shichao Tian, Zhongqi Ren. Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity[J]. 中国化学工程学报, 2024, 74(10): 249-258.

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Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity

Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity

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