The Fischer-Tropsch (FT) based Gas-to-Liquid technology presents an opportunity to obtain clean fuels from coal, natural gas and more recently from biomass. The process has been attracting more attention to meet future energy demands. In the FT process, synthesis gas (a mixture of hydrogen and carbon monoxide) is converted to a wide variety of valuable chemicals and the use of catalysts favoring the desired reactions is essential. The mechanism of the process involves the adsorption of the reagents on the surface (active sites) and desorption of the products. Information on the adsorption equilibrium is one of the most important parts in understanding the process, and it dictates how much of the component can be adsorbed by the solid adsorbent. In this work, we focus on the simulation of adsorption behaviour of CO2 and alkanes in zeolite ZSM-5 at different temperatures using Monte Carlo technique. Additionally, the equation of Toth was used to fit the simulated data.
Keywords: Molecular Simulation, Grand Canonical Monte Carlo, Isotherm, Zeolite