Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations
Type
ArticleAuthors
Shaikh, Abdul Rajjak
Ashraf, Muhammad

AlMayef, Turki
Chawla, Mohit

Poater, Albert
Cavallo, Luigi

KAUST Department
Chemical Science ProgramKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Date
2020-02-17Online Publication Date
2020-02-17Print Publication Date
2020-04Embargo End Date
2022-02-17Submitted Date
2019-12-23Permanent link to this record
http://hdl.handle.net/10754/661935
Metadata
Show full item recordAbstract
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.Citation
Shaikh, 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.2020.137239Sponsors
Authors 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.Publisher
Elsevier BVJournal
Chemical Physics LettersAdditional Links
https://linkinghub.elsevier.com/retrieve/pii/S0009261420301548ae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2020.137239