Open AccessXenon Dynamics in Ionic Liquids: A Combined NMR and MD Simulation Study
Author(s) -
Franca Castiglione,
Giacomo Saielli,
Michele Mauri,
Roberto Simonutti,
Andrea Mele
Publication year - 2020
Publication title -
the journal of physical chemistry b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.864
H-Index - 392
eISSN - 1520-6106
pISSN - 1520-5207
DOI - 10.1021/acs.jpcb.0c03357
Subject(s) - xenon , ionic liquid , hexafluorophosphate , molecular dynamics , chemistry , relaxation (psychology) , alkyl , ion , ionic bonding , chemical physics , analytical chemistry (journal) , nuclear magnetic resonance , computational chemistry , organic chemistry , physics , psychology , social psychology , catalysis
The translational dynamics of xenon gas dissolved in room-temperature ionic liquids (RTILs) is revealed by 129 Xe NMR and molecular dynamics (MD) simulations. The dynamic behavior of xenon gas loaded in 1-alkyl-3-methylimidazolium chloride, [C n C 1 im]Cl ( n = 6, 8, 10), and hexafluorophosphate, [C n C 1 im][PF 6 ] ( n = 4, 6, 8, 10) has been determined by measuring the 129 Xe 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. 129 Xe 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.
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