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Influence of alkali metals on water dynamics inside imidazolium-based ionic liquid nano-domains / Dziubinska-Kühn, Katarzyna (CERN ; Leipzig U.) ; Maddah, Mina (Azzahra U.) ; Pupier, Marion (Geneva U.) ; Matysik, Jörg (Leipzig U.) ; Viger-Gravel, Jasmine (Geneva U.) ; Kowalska, Magdalena (CERN) ; Karg, Beatrice (CERN ; Geneva U.)
The global need to expand the design of energy-storage devices led to the investigation of alkali metal - Ionic Liquid (IL) mixtures as a possible class of electrolytes. In this study, 1D and 2D Nuclear Magnetic Resonance (NMR) and Electrochemical Impedance Spectroscopy (EIS) as well as Molecular Dynamics (MD) simulations were used to study the intermolecular interactions in imidazolium-based IL - water - alkali halide ternary mixtures. [...]
2022 - 14 p. - Published in : Front. Chem. 10 (2022) 1028912 Publication: PDF;

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(91)

Structural analysis of water in ionic liquid domains – A low pressure study / Dziubinska-Kühn, Katarzyna (CERN ; Leipzig U.) ; Croese, Jared (CERN ; Geneva U.) ; Pupier, Marion (Geneva U.) ; Matysik, Jörg (Leipzig U.) ; Viger-Gravel, Jasmine (Geneva U.) ; Karg, Beatrice (CERN ; Geneva U.) ; Kowalska, Magdalena (CERN)
Imidazolium-based ionic liquids (ILs) are frequently used solvents, due to their peculiar structure resulting in low melting points. Recent studies revealed the direct impact of the water molecules on the self-structuring of the IL nano-domains. [...]
2021 - Published in : J. Mol. Liq. 334 (2021) 116447 fulltext from publisher: PDF;

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(35)

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

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(25)

Time‐Dependent Hydrogen Bond Network Formation in Glycerol‐Based Deep Eutectic Solvents / Dziubinska-Kühn, Katarzyna (CERN ; Leipzig U.) ; Pupier, Marion (U. Geneva (main)) ; Matysik, Jörg (Leipzig U.) ; Viger-Gravel, Jasmine (U. Geneva (main)) ; Karg, Beatrice (CERN ; U. Geneva (main)) ; Kowalska, Magdalena (CERN)
Over the last few years, Deep Eutectic Solvents have gained popularity as a novel class of green solvents, due to their feasible synthesis and overall low production costs. The properties of glycerol (Gly)-based Deep Eutectic Solvents are frequently associated with the formation of an extended hydrogen bond network. [...]
2022 - 10 p. - Published in : ChemPhysChem 23 (2022) e2021008

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(21)

Magnetic Moments of Short-Lived Nuclei with Part-per-Million Accuracy: Toward Novel Applications of $\beta$-Detected NMR in Physics, Chemistry, and Biology / Harding, R.D. (CERN ; York U., England ; U. Nottingham) ; Pallada, S. (CERN) ; Croese, J. (CERN ; Geneva U.) ; Antušek, A. (Slovak Tech. U.) ; Baranowski, M. (Mickiewicz U., Poznan) ; Bissell, M.L. (Manchester U.) ; Cerato, L. (U. Geneva (main)) ; Dziubinska-Kühn, K.M. (CERN ; U. Leipzig (main)) ; Gins, W. (Leuven U.) ; Gustafsson, F.P. (Leuven U.) et al.
We determine for the first time the magnetic dipole moment of a short-lived nucleus with part-per-million (ppm) accuracy. To achieve this two orders of magnitude improvement over previous studies, we implement a number of innovations into our $\beta$-detected Nuclear Magnetic Resonance ($\beta$-NMR) setup at ISOLDE/CERN. [...]
arXiv:2004.02820.- 2020-12-29 - 15 p. - Published in : Phys. Rev. X 10 (2020) 041061 Fulltext: PDF; Fulltext from Publisher: PDF;

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(19)

Bulk magnetic susceptibility corrections for precise resonance frequency ratios / Znava, Martin
The main aim of this CERN Summer Student Programme project was to calculate the influence of the magnetic susceptibility of liquids and quartz on the magnetic field at the site of NMR tubes used at the VITO setup at ISOLDE. [...]
CERN-STUDENTS-Note-2023-080. - 2023
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(19)

Fully upgraded $\beta$-NMR setup at ISOLDE for high-precision high-field studies / Jankowski, M. (CERN ; Darmstadt, Tech. U.) ; Azaryana, N. (Mickiewicz U., Poznan) ; Baranowski, M. (CERN ; Mickiewicz U., Poznan) ; Bissell, M.L. (CERN ; Manchester U.) ; Brand, H. (Darmstadt, GSI) ; Chojnacki, M. (CERN ; Geneva U.) ; Croese, J. (CERN ; Geneva U. ; TNO/TPD Space Instrum.) ; Dziubinska-Kühn, K.M. (CERN ; Leipzig U. ; Maastricht U.) ; Karg, B. (Geneva U.) ; Madurga Flores, M. (Tennessee U.) et al.
$\beta$-NMR is an advancing technique that enables measurements relevant to various fields of research, ranging from physics to chemistry and biology. [...]
arXiv:2410.00186. - 15.
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(18)

Molecular Dynamics Simulations of $Na^+$ in Ionic Liquids / Hurajt, Andrej
The main aim of this CERN Summer Student Programme project was to prepare snapshots of alkali metal cations in water and ionic liquids for subsequent quantum chemical calculations of NMR shielding constants. [...]
CERN-STUDENTS-Note-2021-033. - 2021
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(17)

Charge and spin state of dilute Fe in NaCl and LiF / ISOLDE Collaboration
There is an apparent mismatch between electron paramagnetic resonance and Mössbauer spectroscopy results on the charge and spin states of dilute Fe impurities in NaCl; Mössbauer spectroscopy data have been interpreted in terms of high-spin Fe$^{2+}$, while electron paramagnetic resonance studies suggest low-spin Fe$^{1+}$. In the present study, the charge and spin states of dilute substitutional Fe impurities in NaCl and LiF have been investigated with $^{57}$Mn → $^{57}$Fe emission Mössbauer spectroscopy. [...]
2022 - 10 p. - Published in : Phys. Rev. B 106 (2022) 174108 Fulltext: PDF;

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(15)

Nuclear Spectroscopic Techniques for studying Biological Systems at ISOLDE / Pallada, Lina
Perturbed Angular Correlation of γ-rays technique (PAC) and $\beta$-decay Nuclear Magnetic Resonance ($\beta$-NMR) are two very sensitive spectroscopic techniques, partly due to the use of radioactive isotopes [...]
CERN-THESIS-2019-408 - 217 p.

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