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
