不同温度下溶剂行为对双乙酰胺（ADN）/ 1,4,7,10,13,16-六氧杂环十八烷（18-Crown-6）共晶生长形态影响的理论研究,Crystal Research and Technology

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不同温度下溶剂行为对双乙酰胺（ADN）/ 1,4,7,10,13,16-六氧杂环十八烷（18-Crown-6）共晶生长形态影响的理论研究
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2021-02-12 , DOI: 10.1002/crat.202000203
Hong Xie _{1,

2} , Rui‐jun Gou ₁ , Shu‐hai Zhang ₁

Affiliation

亚硝酸铵（ADN）/ 1,4,7,10,13,16-六氧杂环丁烷（18-Crown-6）的共晶体有效降低了ADN的吸湿性。为了了解溶剂对晶体生长的影响，建立了ADN / 18-Crown-6-乙醇的界面模型，并通过分子动力学（MD）方法在不同温度（293-323 K，10 K间隔）下进行了模拟。）。分析了溶剂的能量，质量密度，径向分布函数和扩散能力。采用改进的附着能（MAE）模型研究溶剂对共晶形态的影响。MD模拟结果表明，ADN / 18-Crown-6共晶在真空中具有四个重要的生长表面，即（2 0 0），（0 0 2），（1 1 0）和（2 0 -2）。在293 K下，共晶的结合能和共晶-溶剂的吸收能比其他温度大。在ADN / 18-Crown-6和溶剂之间形成氢键相互作用。较低温度下，更多的乙醇分子吸附在晶体表面，因此共晶与溶剂之间的相互作用更强。在不同温度下，ADN / 18-Crown-6共晶的形态是不同的。303 K时的预测形态与实验形状一致。此外，在293 K处的共晶形态为球形，可能会降低ADN / 18-Crown-6共晶的吸湿性。在不同温度下，ADN / 18-Crown-6共晶的形态是不同的。303 K时的预测形态与实验形状一致。此外，在293 K处的共晶形态为球形，可能会降低ADN / 18-Crown-6共晶的吸湿性。在不同温度下，ADN / 18-Crown-6共晶的形态是不同的。303 K时的预测形态与实验形状一致。此外，在293 K处的共晶形态为球形，可能会降低ADN / 18-Crown-6共晶的吸湿性。

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Theoretical Study on the Effect of Solvent Behavior on Ammonium Dinitramide (ADN)/1,4,7,10,13,16‐Hexaoxacyclooctadecane (18‐Crown‐6) Cocrystal Growth Morphology at Different Temperatures

The cocrystal of ammonium dinitramide (ADN)/1,4,7,10,13,16‐hexaoxacyclooctadecane (18‐Crown‐6) has effectively reduced the hygroscopicity of ADN. In order to understand the effect of solvent on the crystal growth, the interfacial models of ADN/18‐Crown‐6–ethanol are built and simulated by the molecular dynamics (MD) method at different temperatures (293–323 K, 10 K intervals). The energy, mass density, radial distribution function, and diffusion capacity of solvent are analyzed. The modified attachment energy (MAE) model is employed to study the solvent effect on cocrystal morphology. Results of MD simulation show that ADN/18‐Crown‐6 cocrystal has four important growth surfaces in vacuum, i.e., (2 0 0), (0 0 2), (1 1 0), and (2 0 −2). The binding energy of cocrystal and the absorbed energy of cocrystal–solvent are larger at 293 K than other temperatures. Hydrogen bonding interactions are formed between ADN/18‐Crown‐6 and solvent. More ethanol molecules adsorb on the crystal surface at lower temperatures, and hence the interaction between cocrystal and solvent is stronger. The morphology of ADN/18‐Crown‐6 cocrystal is different at various temperatures. The predicted morphology at 303 K is consistent with experimental shape. Moreover, cocrystal morphology at 293 K is a sphere‐like shape, which may reduce the hygroscopicity of ADN/18‐Crown‐6 cocrystal.

更新日期：2021-04-08

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