• Login
    View Item 
    •   Home
    • Research
    • Articles
    • View Item
    •   Home
    • Research
    • Articles
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of KAUSTCommunitiesIssue DateSubmit DateThis CollectionIssue DateSubmit Date

    My Account

    Login

    Quick Links

    Open Access PolicyORCID LibguideTheses and Dissertations LibguideSubmit an Item

    Statistics

    Display statistics

    Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Type
    Article
    Authors
    Gkionis, Konstantinos
    Obodo, Tobechukwu Joshua cc
    Cucinotta, Clotilde S.
    Sanvito, Stefano
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014-07-23
    Permanent link to this record
    http://hdl.handle.net/10754/575907
    
    Metadata
    Show full item record
    Abstract
    The properties of liquids in a confined environment are known to differ from those in the bulk. Extending this knowledge to geometries defined by two metallic layers in contact with the ends of a carbon nanotube is important for describing a large class of nanodevices that operate in non-aqueous environments. Here we report a series of classical molecular dynamics simulations for gold-electrode junctions in acetone, cyclohexane and N,N-dimethylformamide solutions and analyze the structure and the dynamics of the solvents in different regions of the nanojunction. The presence of the nanotube has little effect on the ordering of the solvents along its axis, while in the transversal direction deviations are observed. Importantly, the orientational dynamics of the solvents at the electrode-nanotube interface differ dramatically from that found when only the electrodes are present.
    Citation
    Gkionis, K., Obodo, J. T., Cucinotta, C., Sanvito, S., & Schwingenschlögl, U. (2014). Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions. J. Mater. Chem. A, 2(39), 16498–16506. doi:10.1039/c4ta02760d
    Sponsors
    Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    J. Mater. Chem. A
    DOI
    10.1039/c4ta02760d
    ae974a485f413a2113503eed53cd6c53
    10.1039/c4ta02760d
    Scopus Count
    Collections
    Articles

    entitlement

     
    DSpace software copyright © 2002-2022  DuraSpace
    Quick Guide | Contact Us | KAUST University Library
    Open Repository is a service hosted by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items. For anonymous users the allowed maximum amount is 50 search results.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.