Multi-scale modelling of interfacial properties for CO2 separation with ionic liquid-based solvents

Publicerad: 21 januari 2019

• Combining atomistic and coarse-grained particle models with fluidtheoretical methods and models with transferrable parameters inherited from particle simulations.
• Conducting advanced systematic and large-scale modelling to predict properties and molecular interactions at atomistic level.
• Coupling the fluid theoretical model into density gradient theory (DGT) to investigate fluid interfacial properties rapidly and systematically.
• Synthetizing deep eutectic IL-based solvents for CO2 separation and characterizing the performance to further verify model and method predictions.
Funding: Swedish Research Council
Partners: LTU Energy Engineering, SU, UmU,
Duration: 2017-2020
Contact persons: Xiaoyan Ji (LTU), Aatto Laaksonen (SU), Jyri-Pekke Mikkola (UmU)