Ionic Liquids (ILs) are basically a subclass of molten salts, which
have a melting point below 100°C. ILs are known already
for more than 90 years, however, only recently newly found members
of this class showed promising applications in electrochemistry,
analytics, technology, and engineering fluids. Many ILs are already
liquid at room temperature, some even freeze only at temperatures
around -90°C. Due to their salt like structure they usually
exhibit a negligible vapor pressure up to very high temperatures
which makes them particularly suited for "green chemistry". Since
they can also exhibit interesting solvation or coordination
properties, one could potentially use them as "designer solvents".
We follow a multiscale approach capable of predicting the bulk
and the molecular structure of ionic liquids and some of their
micro- and macroscopic properties. Our idea is to treat selected
ionic liquids within a sequential multiscale framework spanning from
highly accurate ab initio-methods (post Hartree-Fock), to
medium scale density functional theory methods (plain waves and
Car-Parrinello methods) up to classical atomistic molecular dynamics
simulations and possibly beyond to coarse grained models. We started from the Angstrom length scale with the individual
ions and ion pairs and now successively develop effective
potentials and classical force fields representing accurately the small systems to be able to
simulate progressively larger structures until length and time
scales are reached which resolve most accurately the bulk properties
and also the solvation structure with solutes. This procedure is
applied iteratively from the quantum system to the classical one and
vice versa until an accurate "modeling" description is achieved,
satisfying in a reasonable way the main scales involved and
providing the required framework for the prediction and
interpretation of experimental results.
Our group currently focusses on classical dynamics simulations of ILs and the improvement of the underlying force fields with the help of ab-initio calculations.
- Dr. Baofu Qiao, Former Post-Doctoral Fellow
- Dr. Jochen Schmidt, Post-Doctoral Fellow
We are members of the priority program "Ionic Liquids" of the DFG (DFG-SPP1191).
Our multiscale project is a shared project of our group and
- Dr. Robert Berger, Frankfurt Institute for Advanced Studies (post Hartree-Fock)
- Dr. Luigi Delle Site, MPI for Polymer Research, Mainz (Density-Functional Theory calculations).
Florian Dommert and Katharina Wendler and Robert Berger and Luigi Delle Site and Christian Holm.
"Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments".
[PDF] (691 KB)
Katharina Wendler and Florian Dommert and Yuan Yuan Zhao and Robert Berger and Christian Holm and Luigi Delle Site.
"Ionic liquids studied across different scales: A computational perspective".
[PDF] (493 KB)
Katharina Wendler and Stefan Zahn and Florian Dommert and Robert Berger and Christian Holm and Barbara Kirchner and Luigi Delle Site.
"Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond".
Journal of Chemical Theory and Computation
[PDF] (2 MB)
Florian Dommert and Jochen Schmidt and Christian Krekeler and Yuan Yuan Zhao and Robert Berger and Luigi Delle Site and Christian Holm.
"Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties".
Journal of Molecular Liquids
[PDF] (990 KB)
Jochen Schmidt and Christian Krekeler and Florian Dommert and Yuanyuan Zhao and Robert Berger and Luigi Delle Site and Christian Holm.
"Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride".
Journal of Physical Chemistry B
[PDF] (345 KB)
C. Krekeler and F. Dommert and J. Schmidt and Y. Y. Zhao and C. Holm and R. Berger and L. Delle Site.
"Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk.".
Physical Chemistry Chemical Physics
[PDF] (822 KB)
Krekeler, Christian and Schmidt, Jochen and Zhao, Yuan Yuan and Qiao, Baofu and Berger, Robert and Holm, Christian and Delle Site, Luigi.
"Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches".
The Journal of Chemical Physics
[PDF] (640 KB)
Florian Dommert and Jochen Schmidt and Baofu Qiao and Yuanyuan Zhao and Christian Krekeler and Luigi Delle Site and Robert Berger and Christian Holm.
"A comparative study of two classical force fields on statics and dynamics of [EMIM][BF$_4$] investigated via molecular dynamics simulations".
Journal of Chemical Physics
[PDF] (642 KB)
B. Qiao and C. Krekeler and R. Berger and L. Delle Site and C. Holm.
"Effect of Anions on Static Orientational Correlations, Hydrogen Bonds, and Dynamics in Ionic Liquids: A Simulational Study".
Journal of Physical Chemistry B
[PDF] (361 KB)