Adsorption of water-methanol mixtures in carbon and aluminosilicate pores:a molecular simulation study

A theoretical study is reported of the adsorption behaviour of water-methan ol mixtures in slit carbon and in uncharged alumino-silicate micropores. Th e adsorption isotherms are obtained for a pore of width of 2 nm and at a te mperature Of 298 K from grand canonical ensemble Monte Carlo simulations. T he results show that the graphite and uncharged silicate surfaces are cover ed by a dense layer of flatly adsorbed water and methanol molecules having weaker hydrogen bonding. In the interior of the pore, the fluid exhibits bu lk-like behaviour with a stronger hydrogen bonded structure. Solvation forc es are also calculated as a function of pore size. The positive values foun d for the solvation force for all pore sizes reflect the hydrophobic intera ctions of the mixture with the carbon and uncharged alumine-silicate walls.