Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon

Abstract

In this study, the adsorption capacity of pure and activated carbon with regard to carbon monoxide (CO), carbon dioxide (CO₂) and methane (CH₄) gases at 298 K and pressure from 0.01 up to 2.0 MPa has been investigated computationally. Computational work refers to Monte Carlo (MC) simulation of each adsorbed gas on a graphite model with varying density of activation sites. The Grand Canonical Monte Carlo (GCMC) simulation technique was employed to obtain the uptake of each adsorbed gas by considering a graphite model of parallel sheets activated by carboxyl and hydroxyl groups, as observed experimentally. The simulation adsorption data for these gases within the examined carbon pore material are presented and discussed in terms of the adsorbate fluid molecular characteristics and corresponding interactions between adsorbate species and adsorbent material. We found that the simulated adsorption uptake of the examined graphite model under these conditions with regard to the aforementioned fluids increases in the order CO < CH₄ < CO₂.

Keywords:

• activated carbon
• Grand Canonical Monte Carlo (GCMC)
• adsorption
• carbon dioxide
• carbon monoxide