A mathematical model and molecular dynamics simulation were applied to study the integrated process consisting of industrial methane steam reforming and pressure-swing adsorption (PSA) to produce pure hydrogen. The process was highly endothermic with an outlet temperature of 1190 K. It was found that the industrial plant suffers from high coke filament formation by the methane cracking reaction with the maximum affinity of 3. Moreover, the output H-2/CO ratio of 3.27 was obtained for the industrial case under study. Relevant adsorption isotherms of the components and molecular dynamic simulations showed that hydrogen is not adsorbed on the zeolite SA, while carbon dioxide and methane compete to adsorb on the zeolite. Results of a dual-bed PSA process showed that pure hydrogen (>99%) is produced during the process, and the results were compared to the available data reported in the literature for each step.