The effects of energy sites on adsorption of Lennard–Jones fluids and phase transition in carbon slit pore of finite length a computer simulation study

On the Henry constant and isosteric heat at zero loading in gas phase adsorption

“…As a reference for what is to follow, let us deal with a flat graphite surface and treat it as either a structure-less surface or a structured surface with carbon atoms arranged in a hexagonal configuration. Next we then study the effect of surface topology by considering a defective surface whose model has been proposed recently by Do and co-workers [5,7]. The study of a defective surface will show whether the Henry constant and the isosteric heat at zero loading are really observed when we do experiments or even carry out the Monte Carlo simulation.…”

Capillary condensation in pores with rough walls: A density functional approach

“…Recently, the effects of heterogeneity on adsorption have been considered theoretically and employing simulation techniques for several model systems [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19]. In particular, it has been shown that the surface roughness can influence their wettability [20][21][22][23][24].…”

Characterization of Single Wall Carbon Nanotubes and Activated Carbon with Water Adsorption in Finite-Length Pore Models

“…To this end, there is a trend in recent years to model pores of finite length [10][11][12] as the desorption branch of a simulated isotherm agrees better with experimental data. We adopted the same approach in this paper, and in addition to the consideration of finite length we also considered functional groups as it is known that they have an important role in the adsorption and desorption of associating fluids, such as water [13].…”

“…Since ACs are mainly microporous, the use of water for characterization should be established and validated with a wide range of microporous samples. While adsorption of non-polar gases, such as argon, and weakly polar gases, such as nitrogen, is well studied both theoretically and experimentally [10], water adsorption exhibits a different behavior because of the strong adsorbate-adsorbate interactions (hydrogen bonding) [19]. For a carbon surface, the interaction between a water molecule and a graphene surface is much weaker than the intermolecular interaction of water, and therefore water adsorption in porous carbon only occurs when its surfaces contain functional groups.…”