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  1. Article ; Online: Atomistic, macromolecular model of the

    Addison, Bennett / Bu, Lintao / Bharadwaj, Vivek / Crowley, Meagan F / Harman-Ware, Anne E / Crowley, Michael F / Bomble, Yannick J / Ciesielski, Peter N

    Science advances

    2024  Volume 10, Issue 1, Page(s) eadi7965

    Abstract: Plant secondary cell walls (SCWs) are composed of a heterogeneous interplay of three major biopolymers: cellulose, hemicelluloses, and lignin. Details regarding specific intermolecular interactions and higher-order architecture of the SCW superstructure ... ...

    Abstract Plant secondary cell walls (SCWs) are composed of a heterogeneous interplay of three major biopolymers: cellulose, hemicelluloses, and lignin. Details regarding specific intermolecular interactions and higher-order architecture of the SCW superstructure remain ambiguous. Here, we use solid-state nuclear magnetic resonance (ssNMR) measurements to infer refined details about the structural configuration, intermolecular interactions, and relative proximity of all three major biopolymers within air-dried
    MeSH term(s) Populus ; Cellulose ; Magnetic Resonance Spectroscopy ; Biopolymers ; Plants ; Cell Wall
    Chemical Substances Cellulose (9004-34-6) ; Biopolymers
    Language English
    Publishing date 2024-01-03
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2810933-8
    ISSN 2375-2548 ; 2375-2548
    ISSN (online) 2375-2548
    ISSN 2375-2548
    DOI 10.1126/sciadv.adi7965
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: 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

    Energy & fuels. 2021 Aug. 31, v. 35, no. 18

    2021  

    Abstract: 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 ... ...

    Abstract 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.
    Keywords algorithms ; biomass ; catalytic activity ; energy ; finite element analysis ; geometry ; imports ; porosity ; pyrolysis ; reaction kinetics
    Language English
    Dates of publication 2021-0831
    Size p. 14382-14400.
    Publishing place American Chemical Society
    Document type Article
    ZDB-ID 1483539-3
    ISSN 1520-5029 ; 0887-0624
    ISSN (online) 1520-5029
    ISSN 0887-0624
    DOI 10.1021/acs.energyfuels.1c02163
    Database NAL-Catalogue (AGRICOLA)

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  3. Article: Impacts of Anisotropic Porosity on Heat Transfer and Off-Gassing during Biomass Pyrolysis

    Pecha, M. Brennan / Thornburg, Nicholas E. / Peterson, Chad A. / Crowley, Meagan F. / Gao, Xi / Lu, Liqiang / Wiggins, Gavin / Brown, Robert C. / Ciesielski, Peter N.

    Energy & fuels. 2021 Dec. 06, v. 35, no. 24

    2021  

    Abstract: The pore structure of biogenic materials imbues the ability to deliver water and nutrients through a plant from root to leaf. This anisotropic pore granularity can also play a significant role in processes such as biomass pyrolysis that are used to ... ...

    Abstract The pore structure of biogenic materials imbues the ability to deliver water and nutrients through a plant from root to leaf. This anisotropic pore granularity can also play a significant role in processes such as biomass pyrolysis that are used to convert these materials into useful products like heat, fuel, and chemicals. Evolutions in modeling of biomass pyrolysis as well as imaging of pore structures allow for further insights into the concerted physics of phase change-induced off-gassing, heat transfer, and chemical reactions. In this work, we report a biomass single particle model which incorporates these physics to explore the impact of implementing anisotropic permeability and diffusivity on the conversion time and yields predicted for pyrolysis of oak and pine particles. Simulation results showed that anisotropic permeability impacts predicted conversion time more than 2 times when the Biot number is above 0.1 and pyrolysis numbers (Py₁, Py₂) are less than 20. Pore structure significantly impacts predicted pyrolytic conversion time (>8 times) when the Biot number is above 1 and the pyrolysis number is below 1, i.e., the “conduction controlled” regime. Therefore, these nondimensional numbers reflect that when internal heat conduction limits pyrolysis performance, internal pyrolysis off-gassing further retards effective heat transfer rates as a closely coupled phenomenon. Overall, this study highlights physically meaningful opportunities to improve particle-scale pyrolysis modeling and experimental validation relevant to a variety of feedstock identities and preparations, guiding the future design of pyrolyzers for efficient biomass conversion.
    Keywords anisotropy ; biomass ; diffusivity ; energy ; feedstocks ; heat transfer ; models ; permeability ; porosity ; pyrolysis
    Language English
    Dates of publication 2021-1206
    Size p. 20131-20141.
    Publishing place American Chemical Society
    Document type Article
    ZDB-ID 1483539-3
    ISSN 1520-5029 ; 0887-0624
    ISSN (online) 1520-5029
    ISSN 0887-0624
    DOI 10.1021/acs.energyfuels.1c02679
    Database NAL-Catalogue (AGRICOLA)

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  4. Article: Advances in Multiscale Modeling of Lignocellulosic Biomass

    Ciesielski, Peter N / Pecha, M. Brennan / Lattanzi, Aaron M / Bharadwaj, Vivek S / Crowley, Meagan F / Bu, Lintao / Vermaas, Josh V / Steirer, K. Xerxes / Crowley, Michael F

    ACS sustainable chemistry & engineering. 2020 Feb. 13, v. 8, no. 9

    2020  

    Abstract: Applications and associated processing technologies of lignocellulosic biomass are becoming increasingly important as we endeavor to meet societal demand for fuels, chemicals, and materials from renewable resources. Meanwhile, the rapidly expanding ... ...

    Abstract Applications and associated processing technologies of lignocellulosic biomass are becoming increasingly important as we endeavor to meet societal demand for fuels, chemicals, and materials from renewable resources. Meanwhile, the rapidly expanding availability and capabilities of high-performance computing present an unprecedented opportunity to accelerate development of technologies surrounding lignocellulose utilization. In order to realize this potential, suitable modeling frameworks must be constructed that effectively capture the multiscale complexity and tremendous variety exhibited by lignocellulosic materials. In our assessment of previous endeavors toward this goal, several important shortcomings have been identified: (1) the lack of multiscale integration strategies that capture emergent properties and behaviors spanning different length scales and (2) the inability of many modeling approaches to effectively capture the variability and diversity of lignocellulose that arise from both natural and process-induced sources. In this Perspective, we survey previous modeling approaches for lignocellulose and simulation processes involving its chemical and mechanical transformation and suggest opportunities for future development to enhance the utility of computational tools to address barriers to widespread adoption of a renewable bioeconomy.
    Keywords bioeconomics ; biomass ; fuels ; lignocellulose ; processing technology ; renewable resources ; surveys
    Language English
    Dates of publication 2020-0213
    Size p. 3512-3531.
    Publishing place American Chemical Society
    Document type Article
    ISSN 2168-0485
    DOI 10.1021/acssuschemeng.9b07415
    Database NAL-Catalogue (AGRICOLA)

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