Understanding CO<sub>2</sub> capture kinetics and energetics by ionic liquids with molecular dynamics simulation
Fan Yang, Xianjuan Wang, Yang Liu, Yanmei Yang, Mingwen Zhao, Xiangdong Liu, Weifeng Li
Abstract
The interactions between ionic liquids (ILs) and CO<sub>2</sub> were studied by molecular dynamics simulations. Several key characters, including the volumes of cations and anions, the length of the alkyl chain have been assessed on CO<sub>2</sub> capture capability.
Topics & Concepts
Ionic liquidSolvationMolecular dynamicsChemistryAlkylvan der Waals forceIonDecompositionImplicit solvationSurface tensionComputational chemistryChemical physicsPhysical chemistryMoleculeOrganic chemistryCatalysisThermodynamicsPhysicsIonic liquids properties and applicationsPhase Equilibria and ThermodynamicsCO2 Reduction Techniques and Catalysts