Reparameterization of COSMO-RS for ionic liquids

New and improved COSMO-RS parameters for CO2 solubility in ionic liquids

In a recent Green Energy & Environment publication Lei and coworkers present a reparametrization of COSMO-RS parameters for ionic liquids within the ADF framework. The extensive training set consisted of 2283 activity coefficient data points at infinite dilution and 1433 CO2 solubility data points that were collected from literature references.

The authors use the refitted parameters to predict CO2 solubility in pure ionic liquids at low temperatures (<273.2 K) and the CO2 solubility in mixed ionic liquids over a wide temperature and pressure range.


COSMO-RS for ionic liquids

Try the new parameters with ADF COSMO-RS

The refitted optimal values for the misfit energy constant a’, hydrogen bond coefficient c_hb and the effective contact surface area of a segment a_eff can just be edited manually in the ADF COSMO-RS GUI (Method -> Parameters)

a' = 2063.0 (kcal/mol) A^2/e^2
c_hb = 7532.0 (kcal/mol) A^2/e^2
a_eff = 3.34 A^2

You can now try these parameters in the ionic liquids COSMO-RS tutorial.

Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the ADF Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

Jingli Han, Chengna Dai, Gangqiang Yu and Zhigang Lei, Parameterization of COSMO-RS model for ionic liquids, Green Energy & Environment (2018).

Key concepts