Pure and binary component sorption equilibria of light hydrocarbons in thezeolite silicalite from grand canonical Monte Carlo simulations

Results of grand canonical Monte Carlo (GCMC) simulations of methane, ethan e, propane and their binary mixtures in the zeolite silicalite are presente d. The simulations show good agreement with experimentally obtained isother ms and isosteric heats. The binary simulations agree well with predictions made using the Ideal Adsorbed Solution (IAS) theory. This indicates that th ese light hydrocarbons behave ideally within the silicalite pores, in agree ment with previous experiments [J.A. Dunne, M. Rao, S. Sircar, R.J. Gorte, A.L. Myers, Langmuir 13 (1997) 4333-4341]. All three species prefer to loca te within the channel regions of silicalite, occupying the spacious but ene rgetically unfavorable intersection regions only at the highest pressures. (C) 1999 Elsevier Science B.V. All rights reserved.