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oai:uvadoc.uva.es:10324/291452025-03-26T19:10:03Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

Structural prediction of graphitization and porosity in carbide-derived carbons Tomás, Carla de Suárez Martínez, Irene Vallejos Burgos, Fernando López Santodomingo, María José Kaneko, Katsumi Marks, Nigel A. Producción Científica 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. 2018-03-19T10:53:27Z 2018-03-19T10:53:27Z 2017 info:eu-repo/semantics/article Carbon, 2017, Volume 119, Pages 1-9 http://uvadoc.uva.es/handle/10324/29145 10.1016/j.carbon.2017.04.004 eng https://www.sciencedirect.com/science/article/pii/S0008622317303615 info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ Attribution-NonCommercial-NoDerivatives 4.0 International Elsevier SI