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WIREs Energy Environ.
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Advancing catalytic fast pyrolysis through integrated multiscale modeling and experimentation: Challenges, progress, and perspectives

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Catalytic fast pyrolysis (CFP) is a conversion process that integrates rapid thermochemical depolymerization of solid feedstocks with catalytic transformation to yield small molecules for fuel and chemical products. This process is well‐suited for the conversion of nonfossil feedstocks such as biomass and waste plastics, and thereby holds great potential for the production of renewable commodities. In spite of many technological developments in various aspects of CFP achieved over decades of research, this technology has yet to attain commercial success for the production of fuels and chemicals from renewable feedstocks. Effective CFP processes require careful coordination of chemical and physical phenomena that span very large length and time scales. A broad spectrum of scientific progress in both pyrolysis and catalytic upgrading has provided the foundation for successful deployment of CFP, although additional progress in process‐scale integration is yet required for commercial realization. Modeling and simulation tools provide an important framework wherein the CFP technologies by be better understood and evaluated from a holistic perspective. Here we provide a detailed description of the multiscale phenomena underlying CFP, describe challenges and associated technical progress, and suggest strategies for an integrated approach to advance this technology toward commercialization. This article is categorized under: Bioenergy > Systems and Infrastructure Bioenergy > Science and Materials
Visual description of the integrated, multiscale complexity of catalytic fast pyrolysis (CFP). The outcomes of a given CFP process are determined by interplay between materials properties and physio‐chemical phenomena that span many orders of magnitude in space and time
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Atomistic/Molecular simulations provide crucial insights into CFP at different length scales and enable integrated multiscale modeling frameworks. (a) DFT calculations have been instrumental in determining reaction energetics and evaluating dominant reaction mechanisms that dictate observed product distributions. Shown here is the potential energy surface for the dehydration of ethanol on H‐ZSM5. (b, c) Molecular dynamics simulations enable the accurate estimation of diffusivities of upgraded products and coke precursors in the micro‐ and mesopores of zeolites. Shown here is the diffusion of benzene—an important upgraded product—in the micro‐ (b) and meso‐ (c) pores of H‐ZSM5. These quantitative insights are indispensable for the determination of kinetics and transport behavior for mesoscale models
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X‐Ray‐computed tomographic reconstruction of a milled pine particle that is typical of feedstocks commonly employed in catalytic fast pyrolysis processes. Biomass particles often exhibit high‐aspect ratio morphologies and highly anisotropic porosity that originates from the tissue structure of the once living organism
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