MOLECULAR MODELING OF CHEMICAL REACTION EQUILIBRIA IN PORES; EFFECTS OF CONFINEMENT ON EQUIL IBRIUM YIELD

Despite the widespread use of porous catalysts and catalyst supports in carrying out heterogeneous reac-tions industrially, there has been remarkably little fun-damental work on the effects of confinement on chem-ical reaction equilibria. Molecular assemblies confined within narrow pores, with pore widths of a few molecu-lar diameters, exhibit physical properties that are strik-ingly different from those of the bulk phase adsorbate. At a given temperature and bulk fluid pressure, the co-existing confined phase in a porous medium is usually at a considerably higher density than the bulk phase. Therefore we would anticipate that for any chemical re-action in which there is a change in the total number of moles, the confined phase would yield an equilib-rium composition that is quite different from that o