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

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.