The Modelling strand of Carbon Capture & Release Theme is dedicated to the theoretical investigation of ILs and their interaction with CO2, aiming to describe, understand and predict properties of the ILs including CO2 capacity.
The mechanism of the CO2 chemisorption in ionic liquids is studied by a DFT study of the energetic potential surfaces.
Prediction of physical properties and / or absorption capacity is using a multi-scale approach (Static DFT / Classical molecular dynamics).
- Modelled reaction mechanism to explain high absorption result
- Simulated superbase ILs
- “Amino-acid ammonium ionic liquids: organisation and dynamic”, M. Mercy, CP2K UK Users Meeting, London (UK), February 2015 (Oral presentation)