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Characterisation of the surface chemistry of activated carbon by molecular simulation of water adsorption

Jorge, M and Seaton, N A (2002) Characterisation of the surface chemistry of activated carbon by molecular simulation of water adsorption. In: Characterization of Porous Solids VI. Studies in Surface Science and Catalysis . Elsevier Science & Technology Books, Amsterdam, pp. 131-138. ISBN 9780444512611

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    We propose a model for activated carbon incorporating both structural and chemical heterogeneity. Structural heterogeneity is represented by an array of slit-shaped pores, characterised by a pore size distribution. This distribution was calculated from experimental data on pure-component adsorption of ethane, using Grand Canonical Monte Carlo simulations to describe adsorption at the individual pore level. Chemical heterogeneity is represented in our model by including oxygen-containing surface sites. The results from molecular simulation in the model carbon are compared to the experimental pure-water adsorption isotherm on the same sample. From such a comparison, one is able to draw conclusions regarding the, concentration and distribution of surface sites in pores of different, width.