RT Journal Article
T1 Molecular dynamics simulations of the structural and thermodynamic properties of imidazolium-based ionic liquid mixtures
A1 Méndez-Morales, Trinidad
A1 Carrete Montaña, Jesús
A1 Cabeza Gras, Oscar
A1 Gallego del Hoyo, Luis Javier
A1 Varela Cabo, Luis Miguel
K1 Alcohols
K1 Anions
K1 Ethanol
K1 Mixtures
K1 Molecules
AB In this work, extensive molecular dynamics simulations of mixtures of alcohols of several chain lengths (methanol and ethanol) with the ionic liquids (ILs) composed of the cation 1-hexyl-3-methylimidazolium and several anions of different hydrophobicity degrees (Cl–, BF4–, PF6–) are reported. We analyze the influence of the nature of the anion, the length of the molecular chain of the alcohol, and the alcohol concentration on the thermodynamic and structural properties of the mixtures. Densities, excess molar volumes, total and partial radial distribution functions, coordination numbers, and hydrogen bond degrees are reported and analyzed for mixtures of the ILs with methanol and ethanol. The aggregation process is shown to be highly dependent on the nature of the anion and the size of the alcohol, since alcohol molecules tend to interact predominantly with the anionic part of the IL, especially in mixtures of the halogenated IL with methanol. Particularly, our results suggest that the formation of an apolar network similar to that previously reported in mixtures of ILs with water does not take place in mixtures with alcohol when the chloride anion is present, the alcohol molecules being instead homogeneously distributed in the polar network of IL. Moreover, the alcohol clusters formed in mixtures of [HMIM][PF6] with alcohol were found to have a smaller size than in mixtures with water. Additionally, we provide a semiquantitative analysis of the dependence of the hydrogen bonding degree of the mixtures on the alcohol concentration.
PB American Chemical Society
SN 1520-6106
YR 2011
FD 2011-09-07
LK https://hdl.handle.net/10347/46179
UL https://hdl.handle.net/10347/46179
LA eng
NO J. Phys. Chem. B 2011, 115, 38, 11170–11182
NO This document is the Accepted Manuscript version of a Published Article that appeared in final form in The Journal of Physical Chemistry B, copyright © 2011 American Chemical Society. To access the final published article, see ACS Articles on Request
NO The authors wish to acknowledge the financial support of the Xunta de Galicia through the research projects of references 10 PXIB 103 294 PR and 10 PXIB 206 294 PR. Moreover, this work has been funded by the Spanish Ministry of Science and Innovation (Grant No. FIS2008-04894/FIS). All these research projects are partially supported by FEDER. J.C. and T.M.-M. thank the Spanish ministry of Education for their FPU grants. Facilities provided by the Galician Supercomputing Centre (CESGA) are also acknowledged
DS Minerva
RD 24 may 2026