Abstract
In this study we construct micro- and micro-mesoporous models of activated carbon BAM-P109. The model is based on random packing of structural elements, here provided by hydroxyl-functionalized corannulene molecules. The properties of the model are tuned to reflect structural characteristics of the reference material and its adsorption behaviour. Using the proposed model (the mesoporous variant of it) we predict that BAM-P109 should adsorb 40.84, 45.05, 50.12 cm3 (STP)/g of perfluorohexane at 0.1, 0.3 and 0.6 relative pressures, respectively, at 273 K. These results are then compared to the reference experimental data. Although simulations correctly predict the trend in the adsorption density, the model, in its current form, systematically underestimates adsorbed density by 20% on average. We reflect on the deficiencies of the model and possible strategies to improve it.
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