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Simulations of electric field gradient fluctuations and dynamics around sodium ions in ionic liquids / Gimbal-Zofka, Yann (Geneva U.) ; Karg, Beatrice (Geneva U.) ; Dziubinska-Kühn, Katarzyna (CERN ; U. Leipzig (main)) ; Kowalska, Magdalena (CERN) ; Wesolowski, Tomasz A (Geneva U.) ; Rumble, Christopher A (Penn State U., Altoona) The T1 relaxation time measured in nuclear magnetic resonance experiments contains information about electric field gradient (EFG) fluctuations around a nucleus, but computer simulations are typically required to interpret the underlying dynamics. This study uses classical molecular dynamics (MD) simulations and quantum chemical calculations, to investigate EFG fluctuations around a Na+ ion dissolved in the ionic liquid 1-ethyl 3-methylimidazolium tetrafluoroborate, [Im21][BF4], to provide a framework for future interpretation of NMR experiments [...] 2022 - 11 p. - Published in : J. Chem. Phys. 157 (2022) 244502 Registro completo

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