Simulation Studies of Pore Blocking Hysteresis in Model Porous Carbon Networks

Abstract

Grand canonical Monte Carlo (GCMC) and grand canonical molecular dynamics (GCMD) simulations are used to study the adsorption and desorption of spherical Lennard-Jones nitrogen in model porous carbon networks at 77 K. IUPAC type IV isotherms are produced with hysteresis loops of subclass H4. This type of hysteresis loop is shown to be the result of pore blocking effects. Capillary evaporation from a large pore connected to the bulk reservoir by much narrower, fluid filled pores is shown to arise from spinodal decomposition of the condensed fluid in the larger pore.