Abstract
<title>Abstract</title> <p>With the increasing search for replacing fossil fuels, biomethane has gained increasing relevance. However, its production requires the upgrading of biogas, a process that involves the removal of siloxane compounds, particularly hexamethyldisiloxane (L2). Among the processes available for this removal, adsorption on activated carbon stands out due to its cost-effectiveness, especially ordered mesoporous carbons (OMCs). This work aims to propose a methodology for predicting the amounts of L2 adsorbed on OMCs through molecular simulation. For this purpose, force fields from the literature were used together with the representative pore methodology to obtain N₂ isotherms at 77 K and their application in predicting the L2 isotherm at 298 K. For the N₂ isotherm at 77 K, the kernel composed of pores of 20, 25, 30, 38, and 45 Å stood out, with an R² = 0.983. Regarding the L2 isotherm, the force field that achieved the best result presented an R² = 0.88, a relevant value for a predictive methodology.</p>