Simulation study of nitrogen adsorption in parallel-sided micropores with corrugated potential functions
Abstract
The adsorption of 12–6 nitrogen in graphite micropores at 77.4 k has been investigated using grand ensemble computer simulation. The pores were modelled as the space between parallel basal planes. Three pore sizes, with internal widths of 2.7 σ, 3.1 σ and 3.6 σ were chosen, and the graphite adsorbent potential was corrugated. The resulting adsorption isotherms are type I in the two smaller pores, but type IV in the largest pore. Hysteresis was observed in the intermediate sized pore but not in the other two. The results are discussed and interpreted in terms of singlet distribution functions from the simulations.