Adsorption of perfluorohexane in BAM-P109 type activated carbon via molecular simulation

Demir B., Ahunbay M. G.

ADSORPTION SCIENCE & TECHNOLOGY, vol.34, no.1, pp.79-92, 2016 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 34 Issue: 1
  • Publication Date: 2016
  • Doi Number: 10.1177/0263617415619535
  • Page Numbers: pp.79-92


Perfluorohexane adsorption on porous activated carbon was studied via Monte Carlo methods. In order to estimate the microporous adsorption capacity at relative pressures (P/P-0) 0.1, 0.3, and 0.6, microporous structures were generated by simply packing corannulene and oxygenated corannulene fragments together into a simulation box and the benchmark data were validated by calculating CO2 and Ar adsorption isotherms prior to estimating the perfluorohexane adsorption capacity of the candidate material BAM-P109. Since similar to 50% of the total pore volume of this material is mesoporous, the mesoporous adsorption capacity was also estimated using a slit-pore model with varying pore widths at P/P-0=0.3 and 0.6. Prior to the adsorption simulations, the saturation pressure of perfluorohexane at 273 K was estimated as 8.13 kPa through a series of Monte Carlo simulations, which is in good agreement with the experimental data of 8.55 kPa.