Affinity and Packing of Benzene, Toluene, and p-Xylene Adsorption on a Graphitic Surface and in Pores

作者：Klomkliang Nikom; Do D D^*; Nicholson D

来源：Industrial & Engineering Chemistry Research, 2012, 51(14): 5320-5329.

DOI：10.1021/ie300121p

A grand canonical Monte Carlo simulation has been carried out at ambient temperature to investigate the adsorption of benzene, toluene, and p-xylene (BTX) on a graphite surface and in a graphitic slit and cylindrical pores. Particular emphasis has been paid to the effects of the confined space on the affinity and packing density. Simulation results for adsorption on a graphite surface were tested against the experimental data to validate the potential models used in the description of adsorption. Our extensive simulation has shown that on an open graphite surface, where there is no restriction in the packing, p-xylene has the highest affinity and adsorbed amount at a given reduced pressure and benzene has the lowest values, due to the additional interaction of the methyl groups with the surface. In a confined space, the order of the affinity remains the same, but the packing (hence the amount adsorbed per unit physical pore volume) is affected by the geometry of the space. It was found that benzene has the highest packing density, whether it is expressed in terms of moles or mass.

• 出版日期2012-4-11