Rigorous and Customizable 1D Simulation Framework for Membrane Reactors to, in Principle, Enhance Synthetic Methanol Production

Abstract

Power-to-liquid production via methanol synthesis has a high potential for emission reduction and carbon-neutral fuel production. However, the low equilibrium conversion of methanol synthesis via CO2 hydrogenation is identified as an important impediment in the further development of the technology. The latter necessitates a more innovative reactor design like membrane reactors to enhance the reaction conversion. In this article, a rigorous and customizable model for membrane reactors is developed using an equation-oriented flowsheet approach. The module requires no analytical correlations for thermodynamic properties, which often fail to reflect the system behavior accurately, or simplifying assumptions such as isobaric and isothermal operation conditions. The model was applied to the synthetic methanol production to determine to what extent a conceptual water-selective membrane reactor improves the reaction’s conversion and selectivity. We propose the process conditions at which a membrane reactor enhances these two key metrics, given the module’s heat transfer mode. This conceptual modeling serves as a guiding benchmark for future innovative reactor designs and facilitates the prospective process development and optimization due to the possible exportation and incorporation into the standard flowsheet simulators such as HYSYS or Aspen Plus.