@article{01KS2TG5XVT64RWY2YM2XKYW01,
  abstract     = {{During solvothermal fractionation of lignocellulose, lignin de- and repolymerization reactions occur simultaneously with complex transport phenomena. Modeling strategies able to capture intrinsic kinetics can provide key insights for better understanding these transformations. Accordingly, a reaction-diffusion model for simulating solvothermal delignification has been developed as part of this work. The biomass particles are represented as cylindrically-shaped, as this geometry allows for minimizing the complexity of the model, while maintaining its accuracy and general applicability, i.e., through specific descriptors such as porosity. The (effective) diffusivities of lignin species were calculated through the Stokes-Einstein equation, where lignin-solvent interactions were quantified according to the Flory theory. The reaction-diffusion model was applied for simulating hydrothermal pretreatment of birch using hot water and Organosolv pretreatment of poplar using ethanol-water solvent mixtures. Apart from the initial depolymerization, repolymerization reactions lead to the formation of more stable, or recalcitrant, 'lignin species' that can still 'depolymerize', albeit at a reduced rate compared to the initial one. This reactivity loss was found to obey a first-order decay with respect to the concentration of newly formed repolymerized species. A single set of kinetic descriptors, in particular, activation energies amounting to 93.4 and 52.5 kJ mol- 1 for de- and repolymerization reactions were obtained and molecular diffusivities of various species ranged from 1 & sdot;10- 10 to 1 & sdot;10- 8 m2 s-1. According to the Thiele modulus, minimizing diffusion limitations requires finely milled biomass, which is often impractical. To address this, we propose a robust reaction-diffusion framework applicable to different configurations for solvothermal delignification of real feedstocks.}},
  articleno    = {{174437}},
  author       = {{Garbarino, Lucas Iván and Atanasova, Boyana and Bjelić, Ana and Lauwaert, Jeroen and Thybaut, Joris}},
  issn         = {{1385-8947}},
  journal      = {{CHEMICAL ENGINEERING JOURNAL}},
  keywords     = {{Delignification,Kinetic modeling,Transport phenomena,Intrinsic kinetics,Biomass valorization,MASS-TRANSFER,LIGNIN DEPOLYMERIZATION,FLOW CHARACTERIZATION,FRACTIONATION,SOLVOLYSIS,KINETICS,ACID,WOOD,DEGRADATION,ETHANOL}},
  language     = {{eng}},
  pages        = {{14}},
  title        = {{Reaction-diffusion modeling of solvothermal delignification of lignocellulosic biomass}},
  url          = {{http://doi.org/10.1016/j.cej.2026.174437}},
  volume       = {{534}},
  year         = {{2026}},
}

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