Coupled CFD and Chemical-Kinetics Simulations of Cellulosic-Biomass Enzymatic Hydrolysis: Mathematical-Model Development and Validation

Hariswaran Sitaraman, Nicholas Danes, James Lischeske, Jonathan Stickel, Michael Sprague

Research output: Contribution to journalArticlepeer-review

18 Scopus Citations

Abstract

Computational simulations of cellulosic-biomass enzymatic hydrolysis using a computational-fluid-dynamics (CFD) model coupled to a chemical-kinetics model are presented in this work. A time-step sub-cycling strategy was used to circumvent large disparities in time scales with respect to transport physics and chemical kinetics. The unknown reaction and transport parameters in the mathematical model were first fit to two canonical experiments: a well-mixed case that was limited by reaction kinetics and a settled-solids case that was limited by transport. The model was then validated against a benchtop experiment for an intermediate-mixing scenario, for which simulation results were in reasonable agreement with experimentally measured cellulose conversions. Settling of cellulose particles and diffusion of enzymes determine overall conversion rates for lower mixing rates, while reaction rates dominate conversion at higher mixing rates for which greater homogenization of substrates is achieved.

Original languageAmerican English
Pages (from-to)348-360
Number of pages13
JournalChemical Engineering Science
Volume206
DOIs
StatePublished - 12 Oct 2019

Bibliographical note

Publisher Copyright:
© 2019

NREL Publication Number

  • NREL/JA-2C00-73389

Keywords

  • Chemical kinetics
  • Computational fluid dynamics
  • Enzymatic hydrolysis
  • Finite element method
  • Physics sub-cycling

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