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Multi-Scale Modeling of Biomass Conversion Processes

Reducing risk of commercialization by developing multi-scale models that predict product yields and selectivities based on biomass feedstock properties, catalyst composition, and reactor configuration.

Overview:

The ability to relate intrinsic biomass and catalyst properties to global product yields and selectivities for biochemical and thermochemical biomass conversion processes depends critically on accounting for multi-scale interactions of kinetic and transport processes acting over a huge range of physical scales from molecular to full-size reactors. Our modeling teams at Argonne National Laboratory, National Renewable Energy Laboratory (NREL), Oak Ridge National Laboratory (ORNL), and Pacific Northwest National Laboratory have extensive experience in bridging across multiple physical scales to simulate the performance of multiphase and catalytic processes under realistic conditions in which chemical kinetics and transport processes are all relevant factors. Our specific multi-scale modeling capabilities include:

  • Computational tools such as MFIX (Multiphase Flow with Interphase eXchanges) for simulating multi-phase flow reactors, and in-house research algorithms and software for analyzing dynamic measurements from multiphase flow reactors and for estimating the performance for such reactors based on widely used engineering correlations (including fluidized beds, entrained beds, circulating beds, fixed beds, truckle beds, moving beds, and monolith reactors)
  • Biomass particle models incorporating heat and mass transfer, reaction kinetics, and morphology effects
  • Catalytic surface chemistry and micro-kinetic modeling
  • Access to advanced computational resources including the Oak Ridge Leadership Computational Facility with the Titan system, a hybrid architecture system combining graphics processing units and central processing units, and NREL's Peregrine system.

Additional Information:

Computational Pyrolysis Consortium

Oak Ridge Leadership Computing Facility

National Energy Technology Lab — MFIX Multi-Phase Flow Modeling

ORNL's Fuels, Engines, and Emissions Research Center

Joint Institute for Computational Sciences

NREL High Performance Computing — Peregrine

NREL Computational Modeling

National Laboratories:

Argonne National Laboratory
National Renewable Energy Laboratory
Oak Ridge National Laboratory
Pacific Northwest National Laboratory

Leverage our capabilities and expertise in this area.

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