ArticleThe journal of physical chemistry. B2022
Hydrogen Bonding and Infrared Spectra of Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide/Water Mixtures: A View from Molecular Dynamics Simulations.
Article in The journal of physical chemistry. B, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 14 citations in OpenAlex.
- Direct Integration of Ionic Liquid Gel Sensors onto Microfibrous Face Mask Substrates for Wearable Respiratory Health Monitoring.ACS applied bio materials · 2026Article
- Path Selective Photoinduced Energy and Electron Transfer in a Bis(acridinium-Zn(II) Porphyrin)-tetrapyridyl Porphyrin Host-Guest Complex.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Effect of Ionic Liquids with Different Structures on Rheological Properties of Water-Based Drilling Fluids and Mechanism Research at Ultra-High Temperatures.Molecules (Basel, Switzerland) · 2024Article
- Ab Initio Molecular Dynamics Simulations of Aqueous LiTFSI Solutions─Structure, Hydrogen Bonding, and IR Spectra.The journal of physical chemistry. B · 2024Article
- Effects of Me-Solvent Interactions on the Structure and Infrared Spectra of MeTFSI (Me = Li, Na) Solutions in Carbonate Solvents-A Test of the GFN2-xTB Approach in Molecular Dynamics Simulations.Molecules (Basel, Switzerland) · 2023Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Simulations of ab initio molecular dynamics have been performed for mixtures of ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EMIM-TFSI) ionic liquid and water. Statistics of donors and acceptors of hydrogen bonds has revealed that with increasing water content, hydrogen bonds between EMIM cations and TFSI anions are replaced by bonds to water molecules. In the mixture of liquids, the total number of bonds (from EMIM cations or water molecules) formed by TFSI acceptors increases. IR spectra obtained from ab initio molecular dynamics trajectories are in good agreement with literature data for ionic liquid/water systems. Analysis of oscillations of individual C-H and O-H bonds has shown correlations between vibrational frequencies and hydrogen bonds formed by an EMIM cation or water molecule and has indicated that the changes in the IR spectrum result from the decreased number of water-water hydrogen bonds in the mixture. The tests of DFTB methodology with tailored parameterizations have yielded reasonably good description of the IR spectrum of bulk water, whereas available parameterizations have failed in satisfactory reproduction of the IR spectrum of EMIM-TFSI/water mixtures in the region above 3000 cm
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.