پديدآورندگان :
Taji Kobra Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 9177948974, Iran, , Moosavi Fatemeh b Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 9177948974, Iran
كليدواژه :
Molecular Dynamics Simulation , Carbon Dioxide Capture , Phosphonium , based Ionic Liquids , Radial Distribution Function.
چكيده فارسي :
Molecular dynamics simulation was performed to capture CO2 by using non toxic solvents. Tetrabutylphosphonium cation coupled with glycinate amino acid anion was simulated in order to compare the functionalization effect on gas capturing. The results demonstrated that functionalized ionic liquid with carboxylic group is the most favoured ionic liquid and its interaction with CO2 is due to the anion.
