The Solubility of Gases in Ionic Liquids:

Carrera, Gonçalo V. S. M.; Inês, João; Bernardes, Carlos E. S.; Klimenko, Kyrylo; Shimizu, Karina; Lopes, José N. Canongia

http://hdl.handle.net/10362/125271

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Autores

Carrera, Gonçalo V. S. M.

Inês, João

Bernardes, Carlos E. S.

Klimenko, Kyrylo

Shimizu, Karina

Lopes, José N. Canongia

Resumo(s)

This work comprises the study of solubilities of gases in ionicliquids (ILs) using a chemoinformatic approach. It is based onthe codification, of the atomic inter-component interactions,cation/gas and anion/gas, which are used to obtain a pattern ofactivation in a Kohonen Neural Network (MOLMAP descriptors). A robust predictive model has been obtained with the Random Forest algorithm and used the maximum proximity as aconfidence measure of a given chemical system compared to the training set. The encoding method has been validated with molecular dynamics. This encoding approach is a valuable estimator of attractive/repulsive interactions of a generical chemical system IL+gas. This method has been used as a fast/visual form of identification of the reasons behind the differences observed between the solubility of CO2and O2in 1-butyl-3-methylimidazolium hexafluorophosphate (BMIM PF6) at identical temperature and pressure (TP) conditions, The effect of variable cation and anion effect has been evaluated.