Morphology prediction of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model

作     者：Fang Chen Tao Zhou Lijie Li Chongwei An Jun Li Duanlin Cao Jianlong Wang Fang Chen;Tao Zhou;Lijie Li;Chongwei An;Jun Li;Duanlin Cao;Jianlong Wang

作者机构：School of Chemical Engineering and TechnologyNorth University of ChinaTaiyuan 030051China School of Material Science and EngineeringBeijing Institute of TechnologyBeijing 100081China School of Environmental and Safety EngineeringNorth University of ChinaTaiyuan 030051China 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2023年第53卷第1期

页      面：181-193页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：supported by Fundamental Research Program of Shanxi Province(20210302123055)and(201801D221035) 

主　　题：TKX-50 Crystal morphology Solvents Modified attachment energy model Molecular dynamics simulation 

摘      要：In order to theoretically study the growth morphology of dihydroxylammonium 5,5’-bistetrazole-1,1’-dio late(TKX-50)crystal in different solvent systems,crystal–solvent models were established,and then molecular dynamics(MD)methods were adopted as a means to simulate particle *** attachment energy(MAE)model was employed to calculate the growth morphology of *** simulation results demonstrate that COMPASS force field and RESP charge are suitable for molecular dynamics simulation of *** morphologically dominant growth surfaces of TKX-50 in vacuum are(020),(011),(11–1),(100)and(120),*** water(H_(2)O)and N,N-dimethylformamide(DMF)solvents,the(11–1)face is the largest in the habit face,the growth rate of(020)face becomes *** the increase of temperature,the aspect ratios of TKX-50 crystal in DMF solvent increase,and the areas of the(120)faces *** ethylene glycol/H_(2)O mixed solvent system with volume ratio of 1/1,aspect ratio of TKX-50 is relatively *** formic acid/H_(2)O mixed solvents with different volume ratios(1/4,1/3,1/2,1/1 and 2/1),aspect ratio of TKX-50 is relatively small when volume ratio is 1/2.