Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year

IMPACT FACTOR 2017: 1.144
5-year IMPACT FACTOR: 1.144

CiteScore 2017: 1.08

SCImago Journal Rank (SJR) 2017: 0.495
Source Normalized Impact per Paper (SNIP) 2017: 0.495

See all formats and pricing
More options …
Volume 227, Issue 2-3


Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part

Martin Brehm / Henry Weber / Alfonso S. Pensado / Annegret Stark / Barbara Kirchner
Published Online: 2013-01-28 | DOI: https://doi.org/10.1524/zpch.2012.0327


We present an extensive ab initio molecular dynamics study on mixtures of the room temperature ionic liquid 1-ethyl-3-methylimidazolium acetate with water. To show the dependence of the properties on the concentration, we simulated four different systems: Pure IL, pure water, and two binary mixtures with different mixing ratios. We found that the imidazolium rings are stacking on top of each other in the pure ionic liquid, which is a result of the strong dispersion interactions between the cations. With increasing water content, this ordering is disturbed. While in the pure IL the anions are located almost exclusively within the cation's ring plane, they occupy both the in-plane and the on-top position in the mixture. For very high water content, the anions are mainly found on top of the imidazolium ring. The ethyl chains of the cations attract each other via dispersion force and form clusters, indicating the existence of microheterogeneity in our simulations. We also analyzed the topology of the hydrogen bond network and found that the cation is forming hydrogen bonds to multiple anions at the same time, and is therefore a bridging agent. Likewise, the anion is bridging between different cations. At moderate water content, two acetate ions are frequently coordinated to the same water molecule, leading to the formation of acetate/water clusters.

Keywords: Ionic Liquids; ab initio Molecular Dynamics; Mixtures; Liquid Structure; Hydrogen Bond Network

About the article

* Correspondence address: Universität Leipzig, Wilhelm-Oswald-Institut für Physikalische, Linnéstr. 2, und Theorethische Chemie, 04103 Leipzig, Deutschland,

Published Online: 2013-01-28

Published in Print: 2013-03-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 227, Issue 2-3, Pages 177–204, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2012.0327.

Export Citation

© by Oldenbourg Wissenschaftsverlag, München, Germany.Get Permission

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

Martin Brehm and Martin Thomas
Journal of Chemical Information and Modeling, 2018
Volodymyr Koverga, Oleg N. Kalugin, François-Alexandre Miannay, Yevheniia Smortsova, Kateryna Goloviznina, Bogdan Marekha, Pal Jedlovszky, and Abdenacer Idrissi
Physical Chemistry Chemical Physics, 2018
Quintin R. Sheridan, William F. Schneider, and Edward J. Maginn
Chemical Reviews, 2018
Eva Perlt, Promit Ray, Andreas Hansen, Friedrich Malberg, Stefan Grimme, and Barbara Kirchner
The Journal of Chemical Physics, 2018, Volume 148, Number 19, Page 193835
Martin Brehm and Daniel Sebastiani
The Journal of Chemical Physics, 2018, Volume 148, Number 19, Page 193802
Thorge Brünig, Martin Maurer, and Rudolf Pietschnig
ACS Sustainable Chemistry & Engineering, 2017, Volume 5, Number 8, Page 7228
Ekaterina I. Izgorodina, Zoe L. Seeger, David L. A. Scarborough, and Samuel Y. S. Tan
Chemical Reviews, 2017, Volume 117, Number 10, Page 6696
Dzmitry S. Firaha, Martin Thomas, Oldamur Hollóczki, Martin Korth, and Barbara Kirchner
The Journal of Chemical Physics, 2016, Volume 145, Number 20, Page 204502
Quintin R. Sheridan, William F. Schneider, and Edward J. Maginn
The Journal of Physical Chemistry B, 2016, Volume 120, Number 49, Page 12679
Bogdan A. Marekha, Volodymyr A. Koverga, Erwan Chesneau, Oleg N. Kalugin, Toshiyuki Takamuku, Pál Jedlovszky, and Abdenacer Idrissi
The Journal of Physical Chemistry B, 2016, Volume 120, Number 22, Page 5029
Olga Russina, Serena De Santis, and Lorenzo Gontrani
RSC Adv., 2016, Volume 6, Number 41, Page 34737
Joshua E. S. J. Reid, Adam J. Walker, and Seishi Shimizu
Phys. Chem. Chem. Phys., 2015, Volume 17, Number 22, Page 14710
Martin Thomas, Martin Brehm, and Barbara Kirchner
Phys. Chem. Chem. Phys., 2015, Volume 17, Number 5, Page 3207
Barbara Kirchner, Oldamur Hollóczki, José Nuno Canongia Lopes, and Agílio A. H. Pádua
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2015, Volume 5, Number 2, Page 202
Orlando Acevedo
The Journal of Physical Chemistry A, 2014, Volume 118, Number 50, Page 11653
Martin Thomas, Martin Brehm, Oldamur Hollóczki, Zsolt Kelemen, László Nyulászi, Tibor Pasinszki, and Barbara Kirchner
The Journal of Chemical Physics, 2014, Volume 141, Number 2, Page 024510
Ceila Fong-Padrón, Enrique M. Cabaleiro-Lago, and Jesús Rodríguez-Otero
Chemical Physics Letters, 2014, Volume 593, Page 181
Martin Thomas, Martin Brehm, Oldamur Hollóczki, and Barbara Kirchner
Chemistry - A European Journal, 2014, Volume 20, Number 6, Page 1622
Matthew T. Clough, Karolin Geyer, Patricia A. Hunt, Jürgen Mertes, and Tom Welton
Physical Chemistry Chemical Physics, 2013, Volume 15, Number 47, Page 20480
Stefan Zahn, Martin Brehm, Marc Brüssel, Oldamur Hollóczki, Miriam Kohagen, Sebastian Lehmann, Friedrich Malberg, Alfonso Sanmartin Pensado, Matthias Schöppke, Henry Weber, and Barbara Kirchner
Journal of Molecular Liquids, 2014, Volume 192, Page 71

Comments (0)

Please log in or register to comment.
Log in