溶剂
Crystal(编程语言)
表面积体积比
分子动力学
体积热力学
乙二醇
化学
材料科学
结晶学
物理化学
热力学
计算化学
有机化学
计算机科学
物理
程序设计语言
作者
Fang Chen,Tao Zhou,Lijie Li,Chongwei An,Jun Li,Duanlin Cao,Jianlong Wang
标识
DOI:10.1016/j.cjche.2022.02.008
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.
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