Effects of Adsorbent Deformation on the Adsorption of Gases in Slitlike Graphitic Pores: A Computer Simulation Study

Abstract

We present GCMC simulations of adsorption of argon in slitlike pores that can swell or shrink with adsorbate loading due to movement of the graphene layers. It is found that the shrinking or swelling depends on loading, pore size, and temperature. The complex functional dependence is illustrated by adsorption in slit pores of various sizes at a number of temperatures. For pores where the adsorbate layers are not commensurate with pore width, for example when the pore width is 8A, shrinkage is observed under subcritical conditions, while shrinkage followed by swelling occurs under supercritical conditions under extremely high external pressure. However for commensurate pores that can accommodate an integer number of layers under normal conditions, for example when the pore width is 10A, we observe only modest swelling at high pressures. For both sub- and supercritical conditions the dependence on loading is quite complex. When these results are compared with the equivalent rigid pores, we find that the dif...