Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations

Abdul Rajjak, Shaikha, Muhammad Ashraf, Turki Al Mayef, Mohit Chawla Albert Poater, Luigi Cavallo
Chemical Physics Letters, (2020)

Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations

Keywords

Ionic liquids, Molecular dynamics simulation, Density functional theory, CO2 capture

Abstract

​Carbon dioxide is a well-known greenhouse gas that cause global warming. CO2 capture and sequestration strategy is known promising strategy to reduce the level of CO2 in the atmosphere. Thus, the usage of Amino Acid Ionic Liquids have gained attention for reversible CO2 capture. Herein, we use DFT to report the effect of CO2 chemisorption on tetramethylphosphonium glycinate and tetrabutylphosphonium glycinate ILs. Finally, Molecular Dynamics (MD) simulations were carried out to study the physicochemical properties of ILs in pure form and in the presence of explicit water. Overall, our study confirms the usage of studied ILs to efficiently capture CO2.

Code

https://doi.org/10.1016/j.cplett.2020.137239

Sources

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