FROM LAB - TO - FAB: COARSE-GRAINED CFD MODELING OF CO2-TO-METHANOL REACTORS USING RHENIUM-BASED CATALYSIS AND VOLUME AVERAGING TECHNIQUES

• Grant number: 25/20139-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: April 01, 2026
• End date: March 31, 2029
• Field of knowledge: Engineering - Chemical Engineering - Chemical Process Industries
• Principal Investigator: Pedro Miguel Vidinha Gomes
• Grantee: Ana Carolina Borges Silva
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Global methanol production relies on several highly productive and economically viable industrial plants, consolidating methanol as an essential commodity in the chemical sector. The catalytic conversion of CO2 into methanol represents a promising strategy for utilizing captured carbon, aligned with global decarbonization goals. However, the scale-up of catalytic reactors still poses a significant challenge due to the coupled effects of mass and heat transfer with chemical reactions. This project aims to investigate the sustainable production of methanol via CO¿ hydrogenation using heterogeneous catalysts based on rhenium supported on titania, through CFD simulations applied to the optimization of packed-bed reactors. The proposed methodology combines high-fidelity simulations using the catalyticFoam solver, validated by previous experimental results at laboratory scale (Mini Pilot 1), with well-established reactor geometry and meshing, as well as void fraction analyses performed for different pellet geometries. Based on particle-resolved CFD simulations, a coarse-grain model will be developed using the Volume-Averaged Theory (VAT), enabling the representation of transport and reaction phenomena at pilot-plant scale while overcoming computational cost limitations. This multiscale framework will enable the quantification of unclosed terms, such as turbulent scalar fluxes and volumetric reaction source terms, which are fundamental for reliable scale-up. As a result, the project is expected to advance the understanding of processes involved in methanol production while delivering a robust tool for reactor design and optimization, contributing to technological solutions aligned with the energy transition and sustainability. (AU)