Atomistic molecular dynamics simulation of liquid carbon tetrachloride confined in pillared pore materials

Abstract

Atomistic molecular dynamics simulations were performed to investigate the dependence of the self-diffusivity of liquid carbon tetrachloride ( CCl 4 ) confined in pillared pore materials on the pore width, porosity and the surface heterogeneity of the solid walls. The simulated results show that the self-diffusivity of liquid CCl 4 does not increase monotonically with the pore width, but in an oscillatory manner to approach the bulk diffusivity. Moreover, the presence of activated sites characterizing the surface heterogeneity and the pillars reduces the self-diffusivity of liquid CCl 4 confined in pillared pores. The effects of these factors on the self-diffusivity of fluids should be taken into account when a porous nanomaterial is designed or chosen for a certain process, in addition to their effects on other properties such as the adsorption capability.