DFT and COSMO-RS studies on dicationic ionic liquids (DILs) as potential candidates for CO<sub>2</sub> capture: the effects of alkyl side chain length and symmetry in cations
Mehrangiz Torkzadeh, Majid Moosavi
Abstract
The weaker interaction energy between anions and cations, the stronger interaction of a CO 2 molecule with the cation. Also, the selectivity of CO 2 from H 2 , CO and CH 4 gases decreases slightly with increasing the length of side alkyl chains.
Topics & Concepts
SolubilityAlkylSelectivitySide chainIonIonic liquidSolventChemistryIonic bondingMoleculeDensity functional theoryChain (unit)Materials scienceChemical physicsComputational chemistryPhysical chemistryPhysicsOrganic chemistryPolymerAstronomyCatalysisIonic liquids properties and applicationsPhase Equilibria and ThermodynamicsCarbon Dioxide Capture Technologies