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

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    CPL2020_Shaikh.pdf
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    Description:
    Accepted manuscript
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    Type
    Article
    Authors
    Shaikh, Abdul Rajjak cc
    Ashraf, Muhammad cc
    AlMayef, Turki
    Chawla, Mohit cc
    Poater, Albert
    Cavallo, Luigi cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2020-02-17
    Online Publication Date
    2020-02-17
    Print Publication Date
    2020-04
    Embargo End Date
    2022-02-17
    Submitted Date
    2019-12-23
    Permanent link to this record
    http://hdl.handle.net/10754/661935
    
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    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.
    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.2020.137239
    Sponsors
    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 BV
    Journal
    Chemical Physics Letters
    DOI
    10.1016/j.cplett.2020.137239
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S0009261420301548
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2020.137239
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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