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Por favor, use este identificador para citar o enlazar este ítem: http://uvadoc.uva.es/handle/10324/29145
Título: Structural prediction of graphitization and porosity in carbide-derived carbons
Autor: Tomás, Carla de
Suárez Martínez, Irene
Vallejos Burgos, Fernando
López Santodomingo, María José
Kaneko, Katsumi
Marks, Nigel A.
Año del Documento: 2017
Editorial: Elsevier
Descripción: Producción Científica
Documento Fuente: Carbon, 2017, Volume 119, Pages 1-9
Resumen: 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.
Palabras Clave: Carbide derived carbons
carbones derivados de carburo
Revisión por Pares: SI
DOI: https://doi.org/10.1016/j.carbon.2017.04.004
Patrocinador: Ministerio de Economía, Industria y Competitividad (Project MAT2014-54378-R)
Junta de Castilla y León (programa de apoyo a proyectos de investigación - Ref. VA050U14
Version del Editor: https://www.sciencedirect.com/science/article/pii/S0008622317303615
Idioma: eng
URI: http://uvadoc.uva.es/handle/10324/29145
Derechos: info:eu-repo/semantics/openAccess
Aparece en las colecciones:DEP33 - Artículos de revista

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