Xenon Dynamics in Ionic Liquids: A Combined NMR and MD Simulation Study.
Franca CastiglioneGiacomo SaielliMichele MauriRoberto SimonuttiAndrea MelePublished in: The journal of physical chemistry. B (2020)
The translational dynamics of xenon gas dissolved in room-temperature ionic liquids (RTILs) is revealed by 129Xe NMR and molecular dynamics (MD) simulations. The dynamic behavior of xenon gas loaded in 1-alkyl-3-methylimidazolium chloride, [CnC1im]Cl (n = 6, 8, 10), and hexafluorophosphate, [CnC1im][PF6] (n = 4, 6, 8, 10) has been determined by measuring the 129Xe diffusion coefficients and NMR relaxation times. The analysis of the experimental NMR data demonstrates that, in these representative classes of ionic liquids, xenon motion is influenced by the length of the cation alkyl chain and anion type. 129Xe spin-lattice relaxation times are well described with a monoexponential function, indicating that xenon gas in ILs effectively experiences a single average environment. These experimental results can be rationalized based on the analysis of classical MD trajectories. The mechanism described here can be particularly useful in understanding the separation and adsorption properties of RTILs.
Keyphrases
- ionic liquid
- room temperature
- molecular dynamics
- magnetic resonance
- solid state
- high resolution
- density functional theory
- single molecule
- electronic health record
- drug delivery
- cancer therapy
- mass spectrometry
- big data
- computed tomography
- liquid chromatography
- machine learning
- cross sectional
- high speed
- deep learning
- contrast enhanced