Force Fields for Deep Eutectic Mixtures: Application to Structure, Thermodynamics and 2D-Infrared Spectroscopy

Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN–, K+ and acetamide is improved vis-a-vis experimentally measured properties. Given the importance of electrostatic interactions, two different types of...

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Veröffentlicht in:	The journal of physical chemistry. B 2024-11, Vol.128 (44), p.10937-10949
Hauptverfasser:	Töpfer, Kai, Boittier, Eric, Devereux, Mike, Pasti, Andrea, Hamm, Peter, Meuwly, Markus
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Liquids Chemical and Dynamical Processes in Solution
Online-Zugang:	Volltext
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