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Título
Structural prediction of graphitization and porosity in carbide-derived carbons
Autor
Año del Documento
2017
Editorial
Elsevier
Descripción
Producción Científica
Documento Fuente
Carbon, 2017, Volume 119, Pages 1-9
Résumé
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
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
Junta de Castilla y León (programa de apoyo a proyectos de investigación - Ref. VA050U14
Version del Editor
Idioma
eng
Derechos
openAccess
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