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

作　　者：Shuai Zheng Yinglei Wang Dongdong Hu Zhiyong Zhou Chuan Xiao Shichao Tian Zhongqi Ren 

机构地区：[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

出　　处：《Chinese Journal of Chemical Engineering》2024年第10期249-258,共10页中国化学工程学报（英文版）

基　　金：supported by the National Natural Science Foundation of China(22125802).

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(ΔEpair)<0 kJ·mol^(-1)(-12.71 kJ·mol^(-1))for nADN:nTAGN=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℃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(012)having a hygroscopicity of 1.78,which corresponds to a saturated hygroscopicity of 0.61%.The results show that the(001)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 

分 类 号：TQ031.7[化学工程] TQ026.5