Simulating the changes in carbon structure during the burn-off process
Using a simple energetic criterion, we modelled the process of activation of ‘soft’ activated carbons. Eighteen carbon samples, differing in degree of graphitisation, and obtained using Molecular Dynamics annealing of an amorphous carbon precursor were studied. For all samples, the geometric pore si...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
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Elsevier
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/10039 |
| _version_ | 1848746119944732672 |
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| author | Furmaniak, S. Terzyk, A. Gauden, P. Marks, Nigel Powles, R. Kowalczyk, Piotr |
| author_facet | Furmaniak, S. Terzyk, A. Gauden, P. Marks, Nigel Powles, R. Kowalczyk, Piotr |
| author_sort | Furmaniak, S. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Using a simple energetic criterion, we modelled the process of activation of ‘soft’ activated carbons. Eighteen carbon samples, differing in degree of graphitisation, and obtained using Molecular Dynamics annealing of an amorphous carbon precursor were studied. For all samples, the geometric pore size distribution was calculated using the method proposed by Bhattacharya and Gubbins. Adsorption isotherms for Ar at 87 K were simulated and analysed using different approaches widely applied in adsorption science (α s, DA, APD, ND, BET). It is shown that our approach leads to similar changes in microporosity (with the rise in carbon burn-off) to those observed in real experiments. Moreover, the conclusions about the reality of popular methods of carbon porosity characterisation are given. |
| first_indexed | 2025-11-14T06:28:12Z |
| format | Journal Article |
| id | curtin-20.500.11937-10039 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:28:12Z |
| publishDate | 2011 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-100392017-09-13T16:02:37Z Simulating the changes in carbon structure during the burn-off process Furmaniak, S. Terzyk, A. Gauden, P. Marks, Nigel Powles, R. Kowalczyk, Piotr Adsorption activation Activated carbon Porosity VPC Molecular simulations Using a simple energetic criterion, we modelled the process of activation of ‘soft’ activated carbons. Eighteen carbon samples, differing in degree of graphitisation, and obtained using Molecular Dynamics annealing of an amorphous carbon precursor were studied. For all samples, the geometric pore size distribution was calculated using the method proposed by Bhattacharya and Gubbins. Adsorption isotherms for Ar at 87 K were simulated and analysed using different approaches widely applied in adsorption science (α s, DA, APD, ND, BET). It is shown that our approach leads to similar changes in microporosity (with the rise in carbon burn-off) to those observed in real experiments. Moreover, the conclusions about the reality of popular methods of carbon porosity characterisation are given. 2011 Journal Article http://hdl.handle.net/20.500.11937/10039 10.1016/j.jcis.2011.04.003 Elsevier restricted |
| spellingShingle | Adsorption activation Activated carbon Porosity VPC Molecular simulations Furmaniak, S. Terzyk, A. Gauden, P. Marks, Nigel Powles, R. Kowalczyk, Piotr Simulating the changes in carbon structure during the burn-off process |
| title | Simulating the changes in carbon structure during the burn-off process |
| title_full | Simulating the changes in carbon structure during the burn-off process |
| title_fullStr | Simulating the changes in carbon structure during the burn-off process |
| title_full_unstemmed | Simulating the changes in carbon structure during the burn-off process |
| title_short | Simulating the changes in carbon structure during the burn-off process |
| title_sort | simulating the changes in carbon structure during the burn-off process |
| topic | Adsorption activation Activated carbon Porosity VPC Molecular simulations |
| url | http://hdl.handle.net/20.500.11937/10039 |