Adsorption of Super Greenhouse Gases on Microporous Carbons

Abstract

Grand canonical Monte Carlo simulations are reported for low molecular weight perfluorocarbons (C2F6 and CF4) and their dilute (10% molar) mixtures in N2 adsorbing unto slitlike graphite pores. Adsorption isotherms and selectivity plots are shown for various temperatures, pressures, and pore widths. It is shown how selectivities on the order of thousands may be obtained when appropriate pore widths and thermodynamic conditions are used. Selective entrapment of these super greenhouse gases onto carbon nanopores is shown to be a promising alternative in the remediation of air streams.

Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach

“…Grimm et al [18] used the CH 2 I 2 model to investigate local density effects on photoinduced isomerization kinetics of this substance in supercritical CO 2 . Müller et al [19,20] used several models (C 2 H 6 , C 2 H 4 , N 2 and C 2 F 6 ) for simulations on adsorption regarding micro-porous carbon. Jia and Murad [21,22] took the N 2 and O 2 models to simulate zeolite membrane separations of gas mixtures.…”

Comparison of gas–solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface

“…Kowalczyk and Holyst found a balance between binding energy and pore volume was needed to achieve maximum molecular storage [30]. Mueller reported grand canonical Monte Carlo simulations for C 2 F 6 and CF 4 and mixtures with N 2 adsorbing in slit-like graphite pores [31]. Selectivities on the order of thousands were obtained with optimal pore width selection.…”

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

“…In the literature, there are limited number of molecular simulation studies on PFH adsorption in porous materials and no remarkable studies in ACs, with the exception of the study of Mu¨ller (2005). The adsorption of simplest perfluoroalkanes (PFA), up to C 3 has been investigated on zeolites (Mellot and Cheetham, 1999;Mellot Draznieks et al, 2000;Mu¨ller, 2005).…”