RT info:eu-repo/semantics/article
T1 Structural prediction of graphitization and porosity in carbide-derived carbons
A1 Tomás, Carla de
A1 Suárez Martínez, Irene
A1 Vallejos Burgos, Fernando
A1 López Santodomingo, María José
A1 Kaneko, Katsumi
A1 Marks, Nigel A.
K1 Carbide derived carbons
K1 Carbones derivados de carburo
AB 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.
PB Elsevier
YR 2017
FD 2017
LK http://uvadoc.uva.es/handle/10324/29145
UL http://uvadoc.uva.es/handle/10324/29145
LA eng
NO Carbon, 2017,  Volume 119, Pages 1-9
NO Producción Científica
DS UVaDOC
RD 03-may-2024