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

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

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

Full Length Article | Updated：2026-01-06

- Morphology prediction of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model
- Chinese Journal of Chemical Engineering Vol. 53, Issue 1, Pages: 181-193(2023)
- Affiliations：
  
  1. School of Chemical Engineering and Technology, North University of China,Taiyuan,China,030051
  2. School of Material Science and Engineering, Beijing Institute of Technology,Beijing,China,100081
  3. School of Environmental and Safety Engineering, North University of China,Taiyuan,China,030051
- Author bio：
- Funds：
- DOI：
  CLC：
- Published：2023
- Accepted：
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Fang Chen, Tao Zhou, Lijie Li, Chongwei An, Jun Li, Duanlin Cao, Jianlong Wang. Morphology prediction of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model[J]. Chinese Journal of Chemical Engineering, 2023, 53(1): 181-193.
DOI：

Fang Chen, Tao Zhou, Lijie Li, Chongwei An, Jun Li, Duanlin Cao, Jianlong Wang. Morphology prediction of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model[J]. Chinese Journal of Chemical Engineering, 2023, 53(1): 181-193. DOI：

摘要

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 (H

O) and

-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 /H

O mixed solvent system with volume ratio of 1/1

aspect ratio of TKX-50 is relatively small. In formic acid /H

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.

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