Ionic Liquids

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.

Your benefit

  • 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

Predicted properties

  • 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:

COSMO-RS as a tool for property prediction of IL mixtures-A review, Fluid Phase Equilibria, volume 294, issue 1-2, year 2010, pp. 31–38. DOI:10.1016/j.fluid.2010.02.002

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.