In this work, the effects of 12 novel binary green solvents on the crystal morphology of ε-CL-20 were systematically studied by a combination of molecular dynamics simulations and experiments. The interactions within the ε-CL-20 crystal structure were analyzed utilizing the Hirshfeld surface. The solvent–crystal layer interaction was examined by means of the modified attachment energy (MAE) model, which allowed for predictions of the crystal morphologies of ε-CL-20 in various binary green solvents. The corresponding crystals were prepared through dilution crystallization and compared with the simulation results, demonstrating excellent consistency. Additionally, the effect of solvent diffusion rate on different crystal surfaces was investigated by mean square displacement (MSD), and the composition of the solvent–crystal interaction was analyzed by radial distribution function (RDF), which suggested that the solvent molecules diffuse rapidly and interact strongly with the (1 1 0) crystal surfaces. This research offers novel insights and substantial support for green manufacturing and high-quality development of ε-CL-20.

中文翻译：

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二元绿色溶剂中 ε-CL-20 晶体形态的见解：从分子模拟到实验


本工作采用分子动力学模拟和实验相结合的方法，系统研究了 12 种新型二元绿色溶剂对 ε-CL-20 晶体形貌的影响。利用 Hirshfeld 表面分析 ε-CL-20 晶体结构内的相互作用。通过改进的附着能 （MAE） 模型检查溶剂-晶体层相互作用，该模型允许预测 ε-CL-20 在各种二元绿色溶剂中的晶体形态。通过稀释结晶制备相应的晶体，并与模拟结果进行比较，表现出优异的一致性。此外，通过均方位移 （MSD） 研究了溶剂扩散速率对不同晶体表面的影响，并通过径向分布函数 （RDF） 分析了溶剂-晶体相互作用的组成，这表明溶剂分子迅速扩散并与 （1 1 0） 晶体表面强烈相互作用。本研究为绿色制造和 ε-CL-20 高质量发展提供了新的见解和实质性支持。