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    Structural prediction of graphitization and porosity in carbide-derived carbons

    Access Status
    Fulltext not available
    Authors
    de Tomas, C.
    Suarez-Martinez, Irene
    Vallejos-Burgos, F.
    López, M.
    Kaneko, K.
    Marks, N.
    Date
    2017
    Type
    Journal Article
    
    Metadata
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    Citation
    de Tomas, C. and Suarez-Martinez, I. and Vallejos-Burgos, F. and López, M. and Kaneko, K. and Marks, N. 2017. Structural prediction of graphitization and porosity in carbide-derived carbons. Carbon. 119: pp. 1-9.
    Source Title
    Carbon
    DOI
    10.1016/j.carbon.2017.04.004
    ISSN
    0008-6223
    School
    Department of Physics and Astronomy
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/DP150103487
    http://purl.org/au-research/grants/arc/FT140100191
    URI
    http://hdl.handle.net/20.500.11937/53541
    Collection
    • Curtin Research Publications
    Abstract

    Carbide-derived carbons (CDCs) are nanoporous carbons with a tunable pore size, making them desirable for their adsorption properties. Despite their applicability, reliable structural models are difficult to construct due to the interplay between strong short-range order and long-range disorder. Here, a mimetic methodology is developed to generate atomistic models of CDCs using Molecular Dynamics and the Environment Dependent Interaction Potential. This approach reproduces the main characteristics of experimentally-prepared CDCs, including microstructure, porosity at the nanometre scale, and graphitization with increasing temperature. An Arrhenius-based approach is used to bridge the timescale gap between Molecular Dynamics and experiment and build a connection between the simulation and synthesis temperatures. The method is robust, easy to implement, and enables a fast exploration of the adsorption properties of CDCs.

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