Structural prediction of graphitization and porosity in carbide-derived carbons
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. Her...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
Pergamon
2017
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| Online Access: | http://purl.org/au-research/grants/arc/DP150103487 http://hdl.handle.net/20.500.11937/53541 |
| _version_ | 1848759168896335872 |
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| author | de Tomas, C. Suarez-Martinez, Irene Vallejos-Burgos, F. López, M. Kaneko, K. Marks, N. |
| author_facet | de Tomas, C. Suarez-Martinez, Irene Vallejos-Burgos, F. López, M. Kaneko, K. Marks, N. |
| author_sort | de Tomas, C. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T09:55:36Z |
| format | Journal Article |
| id | curtin-20.500.11937-53541 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:55:36Z |
| publishDate | 2017 |
| publisher | Pergamon |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-535412022-10-26T07:28:10Z Structural prediction of graphitization and porosity in carbide-derived carbons de Tomas, C. Suarez-Martinez, Irene Vallejos-Burgos, F. López, M. Kaneko, K. Marks, N. 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. 2017 Journal Article http://hdl.handle.net/20.500.11937/53541 10.1016/j.carbon.2017.04.004 http://purl.org/au-research/grants/arc/DP150103487 http://purl.org/au-research/grants/arc/FT140100191 Pergamon restricted |
| spellingShingle | de Tomas, C. Suarez-Martinez, Irene Vallejos-Burgos, F. López, M. Kaneko, K. Marks, N. Structural prediction of graphitization and porosity in carbide-derived carbons |
| title | Structural prediction of graphitization and porosity in carbide-derived carbons |
| title_full | Structural prediction of graphitization and porosity in carbide-derived carbons |
| title_fullStr | Structural prediction of graphitization and porosity in carbide-derived carbons |
| title_full_unstemmed | Structural prediction of graphitization and porosity in carbide-derived carbons |
| title_short | Structural prediction of graphitization and porosity in carbide-derived carbons |
| title_sort | structural prediction of graphitization and porosity in carbide-derived carbons |
| url | http://purl.org/au-research/grants/arc/DP150103487 http://purl.org/au-research/grants/arc/DP150103487 http://hdl.handle.net/20.500.11937/53541 |