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 CO 2 and Ar adsorption isotherms prior to estimating the perfluorohexane adsorption capacity of the candidate material BAM-P109. Since ∼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.