COST CM1206: "Exchange on ionic liquids"
Working group 2
Working group 2 works on the determination of physico-chemical properties from experiments and computer simulations. We are also interested in IL mixtures with other ionic liquids and neutral co-solvents as well as the behaviour of these pure IL and mixtures at the surface of solutes, electrodes, etc.
Leaders:
- Christian Schröder (University of Vienna, Austria)
- Margarida Costa-Gomes (CNRS Clermont-Ferrand, France)
The central objectives of Working group 2 are:
Determination of properties of IL/co-solvent mixtures
Viscous ionic liquids benefit from the mixture with more fluid co-solvents. Furthermore, new nanostructures like micelles and reversed micelles offer new possibilities to perform chemical reaction or processes which are not possible with pure ionic liquids. However, a detailed understanding of the solvation process and the mutual interactions between the solvent molecules is a prerequisite to design adequate mixtures showing desirable properties.Peer-reviewed results (COST CM1206 members are in bold):
Conference proceedings:
Short term missions
| Darius Yeadon | Interaction between Ionic Liquids and Water |
| Alberto Rivera | Dynamics of ionic liquids by solvation and photon correlation spectroscopy |
| Felix Marino Gacino | Viscosimetric characterisation of ionic liquids at high pressures |
| Isabel Vazquez Fernandez | Structure and bonding of pure protic ionic liquids and their mixtures |
| Olatunde Jogunola | Estimation of thermodynamic properties of novel ionic liquids and ionc liquid related reactions |
| Sofia Mylona | Light scattering investigation of protic ionic liquid alkanol mixtures |
| Marisa Alves da Rocha | Phase behaviour of mixtures of nature based ionic liquids with volatile fatty acids |
| Hector Rodriguez Martinez | Thermal analyses of eutectic mixtures of ionic liquids |
| Alexandr Ostonen | Novel vapor pressure and ethalpy of vaporization measurement methods for ionic liquids |
| David Patinha | Strategies to obtain polymeric ionic liquids for high temperature applications |
| Felix Llovell | Phase behaviour of selected fluorinated ionic liquids in aqueous solutions. |
| Marcus Stuckenholz | Vapor liquid equilibrium of mixtures of ionic liquids with volatile solvent |
| Nebojsa Zec | Thermodynamic properties of dicyanamide based ionic liquids with molecular solvents. |
| Renato Tomas | Studies of molecular interactions of some imidazolium chloride ionic liquds in water by viscometric and volumetric measurements at different temperatures |
Modelling of ILs and mixtures
Existing non-polarizable force field on ionic liquids resulted in retarded dynamics compared to experimental data. Currently, most non-polarizable simulations use reduced partial charges to work around this problem. On the one hand, the dynamics of the simulation is accelerated (and may match experimental data) but inherent features of liquids, e.g. hydrogen bonding, are more or less completely shut down. Furthermore, force fields including partial charge scaling are not transferable anymore, since each combination of cations and anions has its own scaling factor. Consequently, exchanging cations or anions result in a different scaling factor which necessitates in principle a reparametrization of all other force field parameters.Therefore, we will combine the expertise of various computational groups within CM1206 to develop a transferable, polarizable force field based on the non-polarizable force field of Canongia Lopes and Padua. In the upcoming budget period a new research action “Conversion of force fields” will deal with the harmonization and exchange of existing force fields on a XML basis. In this context, we will also develop a guideline of “good practise in (polarizable) simulations”.
First efforts for a polarizable force field have also been undertaken in our research action “Electrostatics in ionic liquids and their mixtures”. Here, we plan several STSM to transfer the knowledge and extend the current database to new ionic liquid compounds. Last budget period we already applied for several H2020 calls including industrial partners. These efforts will be intensified for the upcoming budget year. For further information please contact Prof. Varela.
Furthermore, we plan to initiate a new research call “Mixtures of protic ionic liquids in various solvents”. Here, the mechanism of charge transport and the correlation of charge transfer and polarizability will be major issues.
Software acknowledging COST CM1206:
converts (polarizable) force field fiels between AMBER, CHARMM, DLPOLY, GROMACS and LAMMPS. Developed during the short term mission V. Lesch.
Peer-reviewed results:
Short term missions
| Iris Sancho Sanz | Formation of different frustated Lewis pairs within ionic liquids. Energetical study and molecular dynamics simulations |
| Daniel Moreno Fernandez | A COSMO-based study of properties and applications of zwitterions compared with traditional ionic liquids |
| Meeri Lembinen | MD simulations of ionic liquid mixtures with polarizable force fields |
| Benjamin Golub | Protic Ionic Liquids: Polarizable Force Fields and Proton Transfer |
| Paulo Serra | Effect of branched alcohols on the phase behaviour of imidazolium-based ionic liquids |
| Alain Dequidt | Heterogeneous dynamics of ionic liquids studied with polarizable molecular dynamics simulations |
| Volker Lesch | How to bring induced point-dipoles and Drude oscillators together for ionic liquids |
| Marina Macchiagodena | Investigation of the structure of ethylammonium nitrate-dimethylsulfoxide mixtures |
| Christian Schröder | Polarisabilities in ionic liquids |
| Borja Docampo | Kinetic depolarization of aqueous ionic liquid mixtures |
| Konrad Breitsprecher | Electrode models for confined ionic liquids |
| Iris Sancho Sanz | Trispentafluorophenyl borane in trihexyltetradecylphosphonium chloride. Do FLP systems build up among ionic liquids? |
| Iago Rodriguez Palmeiro | Automated MD simulations of ionic liquid properties at charged interfaces |
| Vladislav Ivanistsev | Automated MD simulations of ionic liquid properties at charged interfaces |
| Alexandr Ostonen | Novel vapor pressure and enthalpy of vaporization measurement methods for ionic liquids |
| Aleksandr Tot | Experimental and computational study of newly synthesized ether and hydroxyl functionalized ILs |
Interactions between ionic liquids and solutes and structures at interfaces
Although pure ionic liquids are an interesting material to study, true applications always involve the contact with solutes, electrodes, nano-materials or surfaces. Within our research action “Electrostatics in ionic liquids and their mixtures” several ionic liquids are tested to improve the electrochemical behavior of ionic liquids at certain electrodes.In addition to experiments, computational methods to model the surface potentials are developed. In a joint workshop “Interfaces of ionic liquids” of working group 2 and 3 in Belek from Oct 3rd-5th 2015, experimenter and theoreticians discussed and reported their recent findings of particular ionic liquids at interfaces to other materials.
Peer-reviewed results:
Short term missions
| Iago Rodriguez Palmeiro | Automated MD simulations of ionic liquid properties at charged interfaces |
| Anna Pawlowska | Cellulose dissolution in eutectic mixtures of ionic liquids and determination of their physical properties |
| Aleksandra Dimitrijevic | Aqueous biphasic systems based on cholinium-based ionic liquids for the simultaneous extraction, concentration and purification of cancer biomarkers from biological fluids |
| Catarina Florindo | Characterization of Ionic Liquids and Deep Eutectic Solvents using solvatochromic probes |
| Nikola Zdolsek | Aqueous biphasic systems based on ionic liquid for extraction of the selected radionuclides |
| Interaction between Ionic Liquids and Water | Interactions and structure in ionic liquid solutions |
| Ctirad Cervinka | Ionic Liquids for Novel Porous Materials |
| Sandra Cristina da Silva Bernardo | Determination of osmotic virial coefficients: evaluation of their applicability on the prediction of the behaviour of Immunoglobulin Y in aqueous biphasic systems composed of ionic liquids |
| Martin Wild | CO2 solubility in different ionic liquids containing [C2mim] cation |
| Emilie Bordes | Interactions and structure in ionic liquid solutions |
| Meike Leu | Solubility of CO2 and CH4 in C4mim FeCl4 |
| Ines Otero Fernandez | X-ray photoelectron spectroscopy XPS of worm surfaces lubricated with ionic liquids |
| Tatsiana Liavitskaya | CO2 solubility in the mixture of two ionic liquids |
| Martin Hübner | Extraction of proteins using IL containing aqueous biphasic systems |
| Monia Martins | Activity coefficients at infinite dilution of terpenes and terpenoids in ionic liquids |
| Sonja Platzer | Liquid-liquid extraction of europium and americium by task-specific ionic liquids |
| Isabel Machado | Selection of single stranded DNA-aptamers in unconventional ionic liquid solutions |
| Martin Wild | Chemi- and physisorption of CO2 in ionic liquids |
| Snezana Papovic | Study on interactions of imidazolium based ionic liquids with selected lactones |
| Madga Caban | Partition of mandelic acid by applying ABS based in chiral ionic liquids |
| Christina Apostolidou | Dissolving of complex molecules: Effect of the ionic liquid structure on keratin dissolution |
| Ana Paula Tavares | Partition of oxidative enzymes using ionic liquid based aqueous biphasic systems |
| Ctirad Cervinka | Interfacial layer of ionic liquids near electrode materials |
| Marlene Scheuermeyer | Solvation structure of two transition metal (II)ions in [NTf2]-based low temperature molten salts investigated by Raman spectroscopy |
| Snezana Papovic | Study on interactions of imidazolium based ionic liquids with selected lactons |
| Imprint: | (as stipulated by Austrian law, MedienG 2005): S. Boresch / C. Schröder, |
| Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria |