@article{TEXTUAL,
      recid = {6803},
      author = {Yoon, Bohak and Voth, Gregory A.},
      title = {Elucidating the Molecular Mechanism of  CO<sub>2</sub> Capture by Amino Acid Ionic  Liquids},
      journal = {Journal of the American Chemical Society},
      address = {2023-07-13},
      number = {TEXTUAL},
      abstract = {Amino acid ionic liquids have received increasing  attention as ideal candidates for the CO<sub>2</sub>  chemisorption process. However, the underlying molecular  mechanisms, especially those involving proton transfer,  remain unclear. In this work, we elucidate the  atomistic-level reaction mechanisms responsible for  carbamate formation during CO<sub>2</sub> capture by amino  acid ionic liquids through explicit ab initio molecular  dynamics augmented by well-tempered metadynamics. The  resulting ab initio free-energy sampling reveals a two-step  reaction pathway in which a zwitterion, initially formed  from the reaction between the anion of serine and  CO<sub>2</sub>, undergoes a kinetically facile  intermolecular proton transfer to the O atom of the COO–  moiety in the nearby serine. Further analysis reveals that  the significantly reduced free-energy barriers are  attributed to enhanced intermolecular interaction between  the zwitterion and serine, thus facilitating the kinetic  favorability of the proton transfer, which governs the  overall CO<sub>2</sub> capture mechanism. This work  provides valuable insight into the important mechanistic  and kinetic features of these reactions from explicit  condensed phase ab initio MD free-energy sampling of the  CO<sub>2</sub> capture process.},
      url = {http://knowledge.uchicago.edu/record/6803},
}