Journal
CHEMPHYSCHEM
Volume 9, Issue 13, Pages 1851-1858Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200800102
Keywords
computer chemistry; ionic liquids; molecular dynamics; Stokes-Einstein relations; Stokes-Einstein-Debye relations
Funding
- German Science Foundation (DFG) [SPP 1191]
- State of Mecklenburg-Vorpommern, Germany
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Stokes-Einstein (SE) and Stokes-Einstein-Debye (SED) relations in the neat ionic liquid (IL) [C(2)mim][NTf2] and IL/chloroform mixtures are studied by means of molecular dynamics (MD) simulations. For this purpose, we simulate the translational diffusion coefficients of the cations and anions, the rotational correlation times of the C(2)-H bond in the cation C(2)mim(+), and the viscosities of the whole system. We find that the SE and SED relations are not valid for the pure ionic liquid, nor for IL/chloroform mixtures down to the miscibility gap (at 50 wt % IL). The deviations from both relations could be related to dynamical heterogeneities described by the non-Gaussian parameter alpha(t). if alpha(t) is close to zero, at a concentration of 1 wt% IL in chloroform, both relations become valid. Then, the effective radii and volumes calculated from the SE and SED equations can be related to the structures found, in the MD simulations, such as aggregates of ion pairs. Overall, similarities are observed between the dynamical properties of supercooled water and those of ionic liquids.
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