Structural prediction of graphitization and porosity in carbide-derived carbons

C de Tomas and I Suarez-Martinez and F Vallejos-Burgos and MJ Lopez and K Kaneko and NA Marks, CARBON, 119, 1-9 (2017).

DOI: 10.1016/j.carbon.2017.04.004

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. (C) 2017 Elsevier Ltd. All rights reserved.

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