Mesoflow: Mesoscale Modeling Tool for Biomass Pyrolysis and Catalytic Upgrading

NREL researchers developed Mesoflow, a mesoscale modeling tool for coupled transport and chemistry at the mesoscale for catalysis and pyrolysis applications.

Solvers employ Cartesian block-structured adaptive mesh refinement to resolve complex surface morphologies directly obtained from imaging data such as X-ray tomography. An immersed boundary-based formulation enables rapid representation of complex geometries prevalent in most mesoporous catalyst or biomass particles.

Biomass pyrolysis—the thermal degradation of organic material for use as a biofuel—and catalytic upgrading—which increases the energy density of biomass-derived liquids—are complex challenges in biomass conversion.

Mesoscale modeling of biomass pyrolysis or catalytic upgrading reveals opportunities for design and development of substrates at the molecular level. The Mesoflow tool can be applied to address key research needs in thermochemical biomass conversion and catalysis for sustainable fuels and chemical synthesis—designing catalysts beyond the binding site and controlling the dynamic physicochemical evolution of catalysts and biomass particles, and driving new catalyst discoveries by coupling data science, theory, and experiment.

The development team includes Hari Sitaraman, Meagan Crowley, Prakash Mohan, Peter Ciesielski, and Vivek Bharadwaj.

Publications

Measurement of Transport Properties of Woody Biomass Feedstock Particles Before and After Pyrolysis by Numerical Analysis of X-Ray Tomographic Reconstructions, Frontiers in Energy Research (2022)

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions, Energy & Fuels (2021)

An Adaptive-Mesh-Refinement Based Computational Tool for Simulating Catalysis at Mesoscale, NREL Presentation (2020)

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