Molecular simulation of perfluorohexane adsorption in BAM-P109 activated carbon

Lev Sarkisov*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

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.

Original languageEnglish
Pages (from-to)42-63
Number of pages22
JournalAdsorption Science and Technology
Volume34
Issue number1
DOIs
Publication statusPublished - 1 Feb 2016

Keywords / Materials (for Non-textual outputs)

  • activated carbon
  • Adsorption
  • industrial challenge
  • simulation

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