TY - JOUR

T1 - Translational Diffusion in a Set of Imidazoliunn-Based Ionic Liquids [bmim](+)A(-) and Their Mixtures with Water

AU - Bystrov, Sergei S.

AU - Matveev, Vladimir V.

AU - Egorov, Andrei V.

AU - Chernyshev, Yurii S.

AU - Konovalov, Vladislav A.

AU - Balevicius, Vytautas

AU - Chizhik, Vladimir

PY - 2019/10/31

Y1 - 2019/10/31

N2 - As the development of the work (J. Phys. Chem. B 2019, 123 (10), 2362-2372), we have investigated the translational mobility in the same set of dried imidazoliumbased ionic liquids (ILs) [bmim]A (A = BF4-, NO3-, TfO-,I-, Br-, and Cl-) in a wide temperature range using the NMR technique. It is shown that for the [bmirn](+) cation, the temperature dependencies of product Dn do not follow the Stokes-Einstein relation for most systems studied, that is, the so-called "diffusion-viscosity decoupling" was realized. The correlation between local and translational mobility in pure IL of the [bmim] [A] type was investigated using the data on NMR relaxation rates and diffusion coefficients. The most recent hypothesis of "water pockets" in mixtures of IL with water is critically discussed. Considering the totality of data in the literature and obtained here, we propose a specific model of the microstructure which may be applied up to water concentrations of 80-90 mol % (the structure of water-rich solutions is out of our current consideration). To confirm the model, molecular dynamics simulations of "IL-water" mixtures were also carried out.

AB - As the development of the work (J. Phys. Chem. B 2019, 123 (10), 2362-2372), we have investigated the translational mobility in the same set of dried imidazoliumbased ionic liquids (ILs) [bmim]A (A = BF4-, NO3-, TfO-,I-, Br-, and Cl-) in a wide temperature range using the NMR technique. It is shown that for the [bmirn](+) cation, the temperature dependencies of product Dn do not follow the Stokes-Einstein relation for most systems studied, that is, the so-called "diffusion-viscosity decoupling" was realized. The correlation between local and translational mobility in pure IL of the [bmim] [A] type was investigated using the data on NMR relaxation rates and diffusion coefficients. The most recent hypothesis of "water pockets" in mixtures of IL with water is critically discussed. Considering the totality of data in the literature and obtained here, we propose a specific model of the microstructure which may be applied up to water concentrations of 80-90 mol % (the structure of water-rich solutions is out of our current consideration). To confirm the model, molecular dynamics simulations of "IL-water" mixtures were also carried out.

KW - NMR RELAXATION RATES

KW - MOLECULAR-DYNAMICS SIMULATIONS

KW - ALKYL CHAIN-LENGTH

KW - C-13 NMR

KW - 1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE

KW - AQUEOUS-SOLUTIONS

KW - NANOSTRUCTURAL ORGANIZATION

KW - PHYSICOCHEMICAL PROPERTIES

KW - TRANSPORT-PROPERTIES

KW - MAGNETIC-RESONANCE

UR - http://www.scopus.com/inward/record.url?scp=85074262056&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/translational-diffusion-set-imidazoliumbased-ionic-liquids-bmima-mixtures-water

U2 - 10.1021/acs.jpcb.9b06802

DO - 10.1021/acs.jpcb.9b06802

M3 - статья

C2 - 31591890

AN - SCOPUS:85074262056

VL - 123

SP - 9187

EP - 9197

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 43

ER -