Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Ciesielski, Peter N.; Pecha, M. Brennan; Thornburg, Nicholas E.; Crowley, Meagan F.; Gao, Xi; Oyedeji, Oluwafemi; Sitaraman, Hariswaran; Brunhart-Lupo, Nicholas

doi:10.1021/acs.energyfuels.1c02163

Title: Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Journal Article · 31 August 2021 · Energy and Fuels

DOI: https://doi.org/10.1021/acs.energyfuels.1c02163 · OSTI ID:1820591

^[1];

^[1]; Crowley, Meagan F. ^[1]; Gao, Xi ^[2];

^[3]; Sitaraman, Hariswaran ^[1]; Brunhart-Lupo, Nicholas ^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States)
Israel Inst. of Technology, Guangdong Province (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Between the molecular and reactor scales, which are familiar to the chemical engineering community, lies an intermediate regime, here termed the “mesoscale,” where transport phenomena and reaction kinetics compete on similar time scales. Bioenergy and catalytic processes offer particularly important examples of mesoscale phenomena owing to their multiphase nature and the complex, highly variable porosity characteristic of biomass and many structured catalysts. In this review, we overview applications and methods central to mesoscale modeling as they apply to reaction engineering of biomass conversion and catalytic processing. A brief historical perspective is offered to put recent advances in context. Applications of mesoscale modeling are described, and several specific examples from biomass pyrolysis and catalytic upgrading of bioderived intermediates are highlighted. Methods including reduced order modeling, finite element and finite volume approaches, geometry construction and import, and visualization of simulation results are described; in each category, recent advances, current limitations, and areas for future development are presented. Owing to improved access to high-performance computational resources, advances in algorithm development, and sustained interest in reaction engineering to sustainably meet societal needs, we conclude that a significant upsurge in mesoscale modeling capabilities is on the horizon that will accelerate design, deployment, and optimization of new bioenergy and catalytic technologies.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1820591

Report Number(s):: NREL/JA--2800-80435; MainId:42638; UUID:398b72a9-6db9-492a-b01e-0269762173b1; MainAdminID:61806

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels Journal Issue: 18 Vol. 35; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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