Modelling

Modelling

Aim:

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).

Main Achievements:

  • Modelled reaction mechanism to explain high absorption result
  • Simulated superbase ILs

Selected Outputs:

  • “Amino-acid ammonium ionic liquids: organisation and dynamic”, M. Mercy, CP2K UK Users Meeting, London (UK), February 2015 (Oral presentation)

⇒ Theme C: Syngas Production & Catalysis

 

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