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| http://dx.doi.org/10.1073/pnas.58.4.1739 | DOI Listing |
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Direct air capture of CO using amino acid absorbents, such as glycine or sarcosine, is constrained by the relatively slow mass transfer of CO through the air-aqueous interface. Our recent study showed a marked improvement in CO capture by introducing CO-permeable oligo-dimethylsiloxane (ODMS-MIM) oligomers with cationic (imidazolium, MIM) headgroups. In this work, we have employed all-atom molecular dynamics simulations in combination with subensemble analysis using network theory to provide a detailed molecular picture of the behavior of CO and the glycinate anions (Gly) at the ODMS-MIM decorated air-aqueous interfaces.
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