NMR and MD Simulations of Non-Ionic Surfactants
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 mul...
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MDPI AG
2025-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/30/2/309 |
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| author | Gerd Buntkowsky Markus Hoffmann |
| author_facet | Gerd Buntkowsky Markus Hoffmann |
| author_sort | Gerd Buntkowsky |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-22cbcaf7bed4462f98ea567143410a8e |
| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-22cbcaf7bed4462f98ea567143410a8e2025-01-24T13:43:32ZengMDPI AGMolecules1420-30492025-01-0130230910.3390/molecules30020309NMR and MD Simulations of Non-Ionic SurfactantsGerd Buntkowsky0Markus Hoffmann1Department of Chemistry, Eduard-Zintl-Institute for Inorganic and Physical Chemistry, Technical University of Darmstadt, Peter-Grünberg-Straße 8, 64287 Darmstadt, GermanyDepartment of Chemistry and Biochemistry, State University of New York Brockport, Brockport, NY 14420, USANon-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.https://www.mdpi.com/1420-3049/30/2/309surfactantsNuclear Magnetic Resonancemolecular dynamicsconfinement effectshost-guest interactions |
| spellingShingle | Gerd Buntkowsky Markus Hoffmann NMR and MD Simulations of Non-Ionic Surfactants Molecules surfactants Nuclear Magnetic Resonance molecular dynamics confinement effects host-guest interactions |
| title | NMR and MD Simulations of Non-Ionic Surfactants |
| title_full | NMR and MD Simulations of Non-Ionic Surfactants |
| title_fullStr | NMR and MD Simulations of Non-Ionic Surfactants |
| title_full_unstemmed | NMR and MD Simulations of Non-Ionic Surfactants |
| title_short | NMR and MD Simulations of Non-Ionic Surfactants |
| title_sort | nmr and md simulations of non ionic surfactants |
| topic | surfactants Nuclear Magnetic Resonance molecular dynamics confinement effects host-guest interactions |
| url | https://www.mdpi.com/1420-3049/30/2/309 |
| work_keys_str_mv | AT gerdbuntkowsky nmrandmdsimulationsofnonionicsurfactants AT markushoffmann nmrandmdsimulationsofnonionicsurfactants |