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dc.contributor.authorFurmaniak, S.
dc.contributor.authorTerzyk, A.
dc.contributor.authorGauden, P.
dc.contributor.authorMarks, Nigel
dc.contributor.authorPowles, R.
dc.contributor.authorKowalczyk, Piotr
dc.identifier.citationFurmaniak, Sylwester and Terzyk, Artur P. and Gauden, Piotr A. and Marks, Nigel A. and Powles, Rebecca C. and Kowalczyk, Piotr. 2011. Simulating the changes in carbon structure during the burn-off process. Journal of Colloid and Interface Science. 360 (1): pp. 211-219.

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.

dc.subjectAdsorption activation
dc.subjectActivated carbon
dc.subjectMolecular simulations
dc.titleSimulating the changes in carbon structure during the burn-off process
dc.typeJournal Article
dcterms.source.titleJournal of Colloid and Interface Science
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusFulltext not available

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