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Updated: Oct 29, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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Tracking the Micro-Heterogeneity and Hydrogen-Bonding Interactions in Hydroxyl-Functionalized Ionic Liquid Solutions:

Yaqin Zhang1,2, Xin Tan1, Weilu Ding1

  • 1Beijing Key Laboratory of Ionic Liquids Clean Process, Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, P. R. China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|July 8, 2021
PubMed
Summary

Adding acetonitrile (ACN) to hydroxyl-functionalized ionic liquids (ILs) creates non-ideal mixtures. New hydrogen bonds form, altering solvation and spectral properties, crucial for understanding IL-solvent interactions.

Keywords:
excess infraredheterogeneityhydrogen bondingionic liquidnon-ideality

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