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

• Published in: Chinese journal of chemical engineering Vol. 53; no. 1; pp. 181 - 193
• Main Authors: Chen, Fang, Zhou, Tao, Li, Lijie, An, Chongwei, Li, Jun, Cao, Duanlin, Wang, Jianlong
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2023; School of Chemical Engineering and Technology,North University of China,Taiyuan 030051,China%School of Material Science and Engineering,Beijing Institute of Technology,Beijing 100081,China%School of Environmental and Safety Engineering,North University of China,Taiyuan 030051,China
• Subjects: Crystal morphology; Modified attachment energy model; Molecular dynamics simulation; Solvents; TKX-50; Solvents; Modified attachment energy model; Molecular dynamics simulation; Crystal morphology; TKX-50
• ISSN: 1004-9541; 2210-321X
• DOI: 10.1016/j.cjche.2022.02.008

Effects of solvent, temperature, mixed solvent and its volume ratio on the morphology of TKX-50 crystal. (DMF: N, N-dimethylformamide; H2O: water; FA: formic acid; AcOH: acetic acid; EG: ethylene glycol). [Display omitted] In order to theoretically study the growth morphology of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (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 motion. Modified attachment energy (MAE) model was employed to calculate the growth morphology of TKX-50. The simulation results demonstrate that COMPASS force field and RESP charge are suitable for molecular dynamics simulation of TKX-50. The morphologically dominant growth surfaces of TKX-50 in vacuum are (0 2 0), (0 1 1), (1 1 –1), (1 0 0) and (1 2 0), respectively. In water (H2O) and N, N-dimethylformamide (DMF) solvents, the (1 1 –1) face is the largest in the habit face, the growth rate of (0 2 0) face becomes faster. With the increase of temperature, the aspect ratios of TKX-50 crystal in DMF solvent increase, and the areas of the (1 2 0) faces decrease. In ethylene glycol /H2O mixed solvent system with volume ratio of 1/1, aspect ratio of TKX-50 is relatively small. In formic acid /H2O 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.