Because ionic liquids have many fascinating properties, they are used in a vast number of diverse applications. The ever-growing set of cations and anions for ionic liquids increases the challenge of finding the best combination for a given application.
COSMOtherm provides a fast, easy, and pragmatic approach to assess the applicability of ionic liquids for a particular task. You will benefit from COSMOtherm’s ability to predict the properties of ionic liquid solutions with the same high accuracy as normal organic compounds. By pre-selecting potential ionic liquids the design and development will be speeded up and can focus on the promising compounds.
- Fast & easy property screening
- Ionic liquid design
- Works for the whole range of ionic liquid chemistry
Ionic liquid screening
Since ionic liquids are treated as mixtures of anions and cations, with COSMOtherm you can screen the solubility of a solute in thousands of potential ionic liquids overnight.
Tailoring ionic liquids
Optimize your ionic liquid structure. You can predict the property changes induced by a structure modification.
COSMObaseIL: the ionic liquid database
The wide range of pre-calculated cations and anions and their conformations can be used directly without the need for further quantum chemical calculations. More on COSMObases
- Activity coefficients / solubility in ionic liquids
- LLE / VLE with ionic liquids and “conventional” liquids
- Partitioning between ionic liquid-containing phases
Applications & literature
A survey of COSMO-RS applications and the technical aspects of the calculations is given in:
An extensive evaluation of activity coefficients at infinite dilution of neutral solutes in ionic liquids (PDF) will give you an idea about the quality of COSMO-RS predictions for the different ion and solute classes.