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dc.contributor.authorde Tomas, C.
dc.contributor.authorSuarez-Martinez, Irene
dc.contributor.authorVallejos-Burgos, F.
dc.contributor.authorLópez, M.
dc.contributor.authorKaneko, K.
dc.contributor.authorMarks, N.
dc.date.accessioned2017-06-23T03:00:19Z
dc.date.available2017-06-23T03:00:19Z
dc.date.created2017-06-19T03:39:37Z
dc.date.issued2017
dc.identifier.citationde 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.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/53541
dc.identifier.doi10.1016/j.carbon.2017.04.004
dc.description.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.

dc.publisherPergamon
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/DP150103487
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/FT140100191
dc.titleStructural prediction of graphitization and porosity in carbide-derived carbons
dc.typeJournal Article
dcterms.source.volume119
dcterms.source.startPage1
dcterms.source.endPage9
dcterms.source.issn0008-6223
dcterms.source.titleCarbon
curtin.departmentDepartment of Physics and Astronomy
curtin.accessStatusFulltext not available


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