SCI和EI收录∣中国化工学会会刊

中国化学工程学报 ›› 2023, Vol. 53 ›› Issue (1): 181-193.DOI: 10.1016/j.cjche.2022.02.008

• Full Length Article • 上一篇    下一篇

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

Fang Chen1, Tao Zhou1, Lijie Li2, Chongwei An3, Jun Li1, Duanlin Cao1, Jianlong Wang1   

  1. 1. School of Chemical Engineering and Technology, North University of China, Taiyuan 030051, China;
    2. School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
    3. School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China
  • 收稿日期:2021-08-24 修回日期:2022-02-18 出版日期:2023-01-28 发布日期:2023-04-08
  • 通讯作者: Fang Chen,E-mail:f_chen@nuc.edu.cn
  • 基金资助:
    This work was supported by Fundamental Research Program of Shanxi Province (20210302123055) and (201801D221035).

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

Fang Chen1, Tao Zhou1, Lijie Li2, Chongwei An3, Jun Li1, Duanlin Cao1, Jianlong Wang1   

  1. 1. School of Chemical Engineering and Technology, North University of China, Taiyuan 030051, China;
    2. School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
    3. School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China
  • Received:2021-08-24 Revised:2022-02-18 Online:2023-01-28 Published:2023-04-08
  • Contact: Fang Chen,E-mail:f_chen@nuc.edu.cn
  • Supported by:
    This work was supported by Fundamental Research Program of Shanxi Province (20210302123055) and (201801D221035).

摘要: 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.

关键词: TKX-50, Crystal morphology, Solvents, Modified attachment energy model, Molecular dynamics simulation

Abstract: 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.

Key words: TKX-50, Crystal morphology, Solvents, Modified attachment energy model, Molecular dynamics simulation