Skip to content
University of Maryland LibrariesDigital Repository at the University of Maryland
    • Login
    View Item 
    •   DRUM
    • College of Computer, Mathematical & Natural Sciences
    • Chemistry & Biochemistry
    • Chemistry & Biochemistry Research Works
    • View Item
    •   DRUM
    • College of Computer, Mathematical & Natural Sciences
    • Chemistry & Biochemistry
    • Chemistry & Biochemistry Research Works
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Selective filling of n-hexane in a tight nanopore

    Thumbnail
    View/Open
    s41467-020-20587-1.pdf (2.333Mb)
    No. of downloads: 50

    External Link(s)
    https://doi.org/10.1038/s41467-020-20587-1
    Date
    2021-01-12
    Author
    Qu, Haoran
    Rayabharam, Archith
    Wu, Xiaojian
    Wang, Peng
    Li, Yunfeng
    Fagan, Jeffrey
    Aluru, Narayana R.
    Wang, YuHuang
    Citation
    Qu, H., Rayabharam, A., Wu, X. et al. Selective filling of n-hexane in a tight nanopore. Nat Commun 12, 310 (2021).
    DRUM DOI
    https://doi.org/10.13016/new0-mud6
    Metadata
    Show full item record
    Abstract
    Molecular sieving may occur when two molecules compete for a nanopore. In nearly all known examples, the nanopore is larger than the molecule that selectively enters the pore. Here, we experimentally demonstrate the ability of single-wall carbon nanotubes with a van der Waals pore size of 0.42 nm to separate n-hexane from cyclohexane—despite the fact that both molecules have kinetic diameters larger than the rigid nanopore. This unexpected finding challenges our current understanding of nanopore selectivity and how molecules may enter a tight channel. Ab initio molecular dynamics simulations reveal that n-hexane molecules stretch by nearly 11.2% inside the nanotube pore. Although at a relatively low probability (28.5% overall), the stretched state of n-hexane does exist in the bulk solution, allowing the molecule to enter the tight pore even at room temperature. These insights open up opportunities to engineer nanopore selectivity based on the molecular degrees of freedom.
    Notes
    Partial funding for Open Access provided by the UMD Libraries' Open Access Publishing Fund.
    URI
    http://hdl.handle.net/1903/27541
    Collections
    • Chemistry & Biochemistry Research Works

    DRUM is brought to you by the University of Maryland Libraries
    University of Maryland, College Park, MD 20742-7011 (301)314-1328.
    Please send us your comments.
    Web Accessibility
     

     

    Browse

    All of DRUMCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

    My Account

    LoginRegister
    Pages
    About DRUMAbout Download Statistics

    DRUM is brought to you by the University of Maryland Libraries
    University of Maryland, College Park, MD 20742-7011 (301)314-1328.
    Please send us your comments.
    Web Accessibility