Adsorptive separation of CH, H, CO, and N using fullerene pillared graphene nanocomposites: Insights from molecular simulations.

Context: The adsorptive separation performances of fullerene pillared graphene nanocomposites (FPGNs) with tunable micro and meso porous morphology are investigated for the binary mixtures of CH, H, CO and N by using grand canonical Monte Carlo (GCMC) simulations. Different fullerene types are considered in designs as pillar to investigate the effects of porosity on the gas separation performances of FPGNs, and the GCMC simulations are performed for an equimolar binary mixture of CO/H, CO/CH, CO/N and CH/H inspired by industrial gas mixtures. It is found that CO/N, CO/H and CH/H selectivity of FPGNs are about 72, 410 and 145 at 298 K and 1 bar, which are higher than those for several adsorbent materials reported.

Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites.

The objective of this study is to investigate the methane adsorption performance of fullerene pillared graphene nanocomposites (FPGNs) with adjustable micro and meso porous morphology and high surface/weight ratios. Different types of fullerenes are considered as pillar units to adjust the porosity of FPGNs. The gravimetric, volumetric and deliverable methane storage capacities of FPGNs are examined using grand canonical Monte Carlo (GCMC) simulations.