Buntkowsky Gerd, Hoffmann Markus
Department of Chemistry, Eduard-Zintl-Institute for Inorganic and Physical Chemistry, Technical University of Darmstadt, Peter-Grünberg-Straße 8, 64287 Darmstadt, Germany.
Department of Chemistry and Biochemistry, State University of New York Brockport, Brockport, NY 14420, USA.
Molecules. 2025 Jan 14;30(2):309. doi: 10.3390/molecules30020309.
Non-ionic surfactants are an important solvent in the field of green chemistry with tremendous application potential. Understanding their phase properties in bulk or in confined environments is of high commercial value. In recent years, the combination of molecular dynamics (MD) simulations with multinuclear solid-state NMR spectroscopy and calorimetric techniques has evolved into the most powerful tool for their investigation. Showing recent examples from our groups, the present review demonstrates the power and versatility of this approach, which can handle both small model-surfactants like octanol and large technical surfactants like technical polyethylene glycol (PEG) mixtures and reveals otherwise unobtainable knowledge about their phase behavior and the underlying molecular arrangements.
非离子表面活性剂是绿色化学领域中一种具有巨大应用潜力的重要溶剂。了解它们在本体或受限环境中的相性质具有很高的商业价值。近年来，分子动力学（MD）模拟与多核磁共振固态光谱和量热技术的结合已发展成为研究它们的最强大工具。通过展示我们团队最近的例子，本综述展示了这种方法的强大功能和通用性，该方法既可以处理像辛醇这样的小分子模型表面活性剂，也可以处理像工业聚乙二醇（PEG）混合物这样的大型工业表面活性剂，并揭示了关于它们的相行为和潜在分子排列的其他无法获得的知识。
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