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The configurational-bias Monte Carlo (CBMC) technique has been used for computing the adsorption isotherms for linear and branched 2-methylalkanes on silicalite. The carbon numbers of the alkanes ranged from four to nine. For branched alkanes inflection behavior was observed for all carbon numbers studied. The inflection was found to occur at a loading of four molecules per unit cell. Below this loading the branched alkanes are seen to be located predominantly at the intersections of the straight and zigzag channels. To obtain loadings higher than four, the branched alkane must seek residence in the channel interiors which is energetically more demanding and therefore requires disproportionately higher pressures; this leads to the inflection behavior. Linear alkanes with six and more carbon atoms also were found to exhibit inflection behavior. Hexane and heptane show inflection due to commensurate “freezing”; the length of these molecules is commensurate with the length of the zigzag channels. This leads ...

Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite