{"title":"高能氧化剂二硝胺铵与三氨基胍硝酸盐的共晶体化以降低吸湿性","authors":"","doi":"10.1016/j.cjche.2024.01.026","DOIUrl":null,"url":null,"abstract":"<div><div>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 (Δ<em>E</em><sub>pair</sub>) < 0 kJ·mol<sup>–1</sup> (−12.71 kJ·mol<sup>–1</sup>) for <em>n</em><sub>ADN</sub>:<em>n</em><sub>TAGN</sub> = 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 <span><math><mrow><mover><mn>2</mn><mo>¯</mo></mover></mrow></math></span>) 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%.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":3.7000,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity\",\"authors\":\"\",\"doi\":\"10.1016/j.cjche.2024.01.026\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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 (Δ<em>E</em><sub>pair</sub>) < 0 kJ·mol<sup>–1</sup> (−12.71 kJ·mol<sup>–1</sup>) for <em>n</em><sub>ADN</sub>:<em>n</em><sub>TAGN</sub> = 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 <span><math><mrow><mover><mn>2</mn><mo>¯</mo></mover></mrow></math></span>) 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%.</div></div>\",\"PeriodicalId\":9966,\"journal\":{\"name\":\"Chinese Journal of Chemical Engineering\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-08-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chinese Journal of Chemical Engineering\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1004954124002635\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENGINEERING, CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chinese Journal of Chemical Engineering","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1004954124002635","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
摘要
在这项研究中,我们利用共晶技术解决了高能氧化剂二硝胺铵(ADN)的高吸湿性问题。为此,我们选择了一种不吸湿的氧化剂--硝酸三氨基胍(TAGN)作为共晶配体。使用 Material Studio 5.5 软件模拟了 ADN/TAGN 体系,并使用 Gaussian09 软件计算了 ADN 和 TAGN 分子的 DFT。确定 ADN/TAGN 共晶体最稳定的摩尔比为 1:1,ADN 的 H 原子和 TAGN 的 O 原子间的氢键是该体系中形成共晶体的驱动力。此外,nADN:nTAGN = 1:1 时的静电势相互作用配对能差(ΔEpair)< 0 kJ-mol-1 (-12.71 kJ-mol-1)再次表明在此摩尔比下会形成共晶体。预测了晶体结构和晶体形态。根据计算,ADN/TAGN 共晶体在 20 °C 和 40% 相对湿度条件下的吸湿性仅为 0.45%。通过检测各晶体表面的粗糙度,研究了吸湿性的机理。总体而言,表面粗糙度越大,吸湿性越强,最粗糙的晶体表面(0 1 2¯)的吸湿性为 1.78,相当于饱和吸湿性 0.61%。结果表明,(0 0 1)晶面的带隙(1.06 eV)最小,灵敏度最高。最后,计算得出 ADN/TAGN 系统的氧平衡值为 -8.2%。
Cocrystallisation of high-energy oxidant ammonium dinitramide with triaminoguanidine nitrate for reduced hygroscopicity
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 °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 ) 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%.
期刊介绍:
The Chinese Journal of Chemical Engineering (Monthly, started in 1982) is the official journal of the Chemical Industry and Engineering Society of China and published by the Chemical Industry Press Co. Ltd. The aim of the journal is to develop the international exchange of scientific and technical information in the field of chemical engineering. It publishes original research papers that cover the major advancements and achievements in chemical engineering in China as well as some articles from overseas contributors.
The topics of journal include chemical engineering, chemical technology, biochemical engineering, energy and environmental engineering and other relevant fields. Papers are published on the basis of their relevance to theoretical research, practical application or potential uses in the industry as Research Papers, Communications, Reviews and Perspectives. Prominent domestic and overseas chemical experts and scholars have been invited to form an International Advisory Board and the Editorial Committee. It enjoys recognition among Chinese academia and industry as a reliable source of information of what is going on in chemical engineering research, both domestic and abroad.