Pressure swing adsorption (PSA) appears to be an effective technology for biogas upgrading under different operating conditions with low greenhouse gas emissions. This study presents the simulation of biomethane adsorption with the adsorption bed filled with a carbon molecular sieve (CMS). A six dual-bed six-step PSA process was studied which produced a high purity of biomethane. The design of the adsorption bed was followed by the real process of which the biomethane capacity was more than 5000 Nm3/h. For the adsorbent, a CMS-3K was used, and a biomethane gas with a minimum 92% purity was produced at 6.5 bar adsorption pressure. To understand the adsorption characteristics of the CH4 and CO2 gases, the Langmuir isotherm model was used to determine the isotherm of a mixed gas containing 55% CH4 and 45% CO2. Furthermore, the experimental data from the work of Cavenati et al. were used to investigate the kinetic parameter and mass transfer coeffcient. The mass transfer coeffcients of two species were determined to be 0.0008 s-1 and 0.018 s-1 at 306 K for CH4 and CO2, respectively. The PSA process was then simulated with a cyclic steady state until the relative tolerance was 0.0005, which was then used to predict the CH4 and CO2 mole fraction along the adsorption bed length at a steady state. Moreover, the optimal conditions were analyzed using Aspen Adsorption to simulate various key operating parameters, such as flowrate, adsorption pressure and adsorption time. The results show a good agreement between the simulated results and the real operating data obtained from the company REBiofuel. Finally, the sensitivity analysis for the major parameters was presented. The optimal conditions were found to be an adsorption pressure of 6 bar, an adsorption time of 250 s and a purity of up to 97.92% with a flowrate reducing to 2000 Nm3/h. This study can serve as a commercial approach to reduce operating costs.