Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations
AuthorsShaikh, Abdul Rajjak
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Embargo End Date2022-02-17
Permanent link to this recordhttp://hdl.handle.net/10754/661935
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AbstractCarbon 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.
CitationShaikh, A. R., Ashraf, M., AlMayef, T., Chawla, M., Poater, A., & Cavallo, L. (2020). Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations. Chemical Physics Letters, 745, 137239. doi:10.1016/j.cplett.2020.137239
SponsorsAuthors would like to thank the King Abdullah University of Science and Technology (KAUST) Supercomputing Laboratory (KSL) for providing the necessary computational resources. AP is a Serra Húnter Fellow and ICREA Academia Prize 2019, and thanks the Ministerio de Economía y Competitividad (MINECO) of Spain for project PGC2018-097722-B-I00. ARS, MC and LC thank the King Abdullah University of Science and Technology for supporting this work.
JournalChemical Physics Letters