Monte Carlo Simulation and Experimental Studies of CO, CH and Their Mixture Capture in Porous Carbons.

Adsorption of carbon dioxide and methane in porous activated carbon and carbon nanotube was studied experimentally and by Grand Canonical Monte Carlo (GCMC) simulation. A gravimetric analyzer was used to obtain the experimental data, while in the simulation we used graphitic slit pores of various pore size to model activated carbon and a bundle of graphitic cylinders arranged hexagonally to model carbon nanotube. Carbon dioxide was modeled as a 3-center-Lennard-Jones (LJ) molecule with three fixed partial charges, while methane was modeled as a single LJ molecule.