Multiscale Computational Modeling Enables Bioenergy Technology Innovation and Scale-Up

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January 11, 2024

The Accelerator a newsletter from ChemCatBio

Multiscale Computational Modeling Enables Bioenergy Technology Innovation and Scale-Up

Jim Parks and Fred Baddour

The Chemical Catalysis for Bioenergy Consortium (ChemCatBio) brings together expertise across multiple U.S. Department of Energy (DOE) national laboratories to tackle challenges in bioenergy, ranging from the discovery of new catalytic materials to de-risking scale-up of reactor systems and processes. The end goal is developing commercially viable routes to sustainable aviation fuel (SAF). To enable this range of technology innovation and development, ChemCatBio employs computational science in collaboration with the Consortium for Computational Physics and Chemistry (CCPC), also funded by DOE’s Bioenergy Technologies Office. The CCPC provides theory-based insights on catalyst innovations as well as fundamental scientific understanding of critical mass and heat transfer and reaction chemistry. This collaboration has led to breakthroughs in catalyst design and process improvements.

The CCPC uses a multiscale approach to provide insight across the breadth of ChemCatBio technologies, including modeling at atomic, meso-, and reactor scales. Atomic-scale modeling of reactions at catalyst surfaces can provide fundamental insight into catalyst performance and drive predictive synthetic innovations. The CCPC uses DOE’s most advanced high-performance computers to simulate the vast parameter space of catalysts, which can be coupled with artificial intelligence and machine learning to provide insights into promising catalysts for targeted conversion pathways.

Mesoscale modeling focuses on the mass and heat transfer for realistic catalyst particles, which is a critical component of ChemCatBio’s current thrust on engineered catalyst design and forming. The CCPC provides guidance to optimize these engineered forms (e.g., target pore distribution) and better understand performance characteristics (e.g., deactivation via coking). By leveraging the expertise of catalyst suppliers in engineered catalyst development, the CCPC is able to translate industry know-how into actionable guidance for ChemCatBio.

CCPC reactor modeling uses lab-scale data to predict conversion efficiencies of SAF blendstocks in realistic reactor geometries. By incorporating kinetic reaction rates, the model allows predictive simulations that provide foundational information for scaling up the catalytic process and optimizing reactor design and controls. By avoiding time and hardware expenses associated with chemical reactors, models yield results at much lower costs than Edisonian approaches for scale-up.

A variety of resources on computational capabilities and associated ChemCatBio tools can be found online:

We encourage you to connect with ChemCatBio and CCPC leadership (email Jim Parks at By pooling our talents and capabilities, we can reduce the cost and time to move your catalyst-driven technology from discovery to scale-up.

Let's get started!

Jim Parks, CCPC Principal Investigator

Fred Baddour, Scientist, National Renewable Energy Laboratory

Renewable Revelation

Oak Ridge National Laboratory’s Frontier computer reached a computing speed of 1.102 exaflops. For perspective, if every person on Earth performed 1 calculation every second, it would take 4 years and 4 months to perform the number of calculations Frontier can achieve in 1 second.

ChemCatBio and CCPC researchers use such DOE high-performance computing capabilities to accelerate the development of low-carbon fuels and chemicals. For example, Argonne National Laboratory researchers used the Theta supercomputer to complete over 20,000 calculations to identify active metal carbide and nitride catalytic facets to inform catalyst design.

Source: M. Zhou, et al. 2021. “Identification of Active Metal Carbide and Nitride Catalytic Facets for Hydrodeoxygenation Reactions.” Journal of Physical Chemistry C 125 (16): 8630–8637.


A group of university faculty and students

Two Minority-Serving Universities Advance ChemCatBio Research Priorities with New Funding

Catalyst deactivation and slow computational research methods are recognized barriers for rapidly moving catalyst-driven bioenergy technologies from discovery to scale-up. But researchers are closer to mitigating both challenges thanks to two projects led by the University of New Mexico and University of Maryland, Baltimore County and conducted in partnership with ChemCatBio.

Manasi Vyas

Mines Doctoral Candidate Awarded Funding to Improve ChemCatBio Technology

Manasi Vyas—a Ph.D. candidate at the Colorado School of Mines—will advance ChemCatBio’s mission after receiving a DOE Office of Science Graduate Student Research award. The prestigious award recognizes Vyas’ outstanding academic accomplishments and the merit of her proposal to improve TiO2-based catalyst.

New ChemCatBio Technology Brief: Catalyst Pyrolysis and Research Needed to Accelerate Its Commercialization

The latest interactive ChemCatBio technology brief underscores the role of catalytic pyrolysis in the circular carbon economy and charts a path toward its commercial-scale application by identifying key short- and long-term technological barriers.

ChemCatBio Director to Lead Discussion at Catalysis Gordon Research Conference

Josh Schaidle, the director of ChemCatBio, will lead a discussion on new chemistries in catalysis at the upcoming Catalysis Gordon Research Conference in New London, NH. Applications for the conference must be submitted by May 19, 2024. A detailed program will be released in February.

ChemCatBio 2023 Peer Review Presentations Online

ChemCatBio presentations from the DOE’s Bioenergy Technologies Office 2023 Project Peer Review are now available on ChemCatBio’s R&D portfolio pages.

Upcoming Events

ChemCatBio Webinar: Addressing Rigor and Reproducibility in Thermal, Heterogeneous Catalysis

Join ChemCatBio for a webinar on January 24, 2024, Addressing Rigor and Reproducibility (R&R) in Heterogeneous Catalysis. Guest panelists John West (Johnson Matthey), Neil Schweitzer (Northwestern University), Rajamani Gounder (Purdue University), and Robert Rioux (Pennsylvania State University) will discuss the current state of the field, why the topic is important for industry and bioenergy applications, outcomes from a recent R&R workshop, and planned future activities researchers are undertaking to help the catalysis community address R&R issues in the future. Register and learn more.

Catalysts of Change: Outstanding Early Career Researchers

In this section, we spotlight interns, graduate students, and early career researchers whose outstanding contributions are driving ChemCatBio’s mission to accelerate the catalyst and process development cycle for bioenergy applications.

Austin Winkelman

Austin Winkelman, Pacific Northwest National Laboratory

Austin Winkelman is a postdoc who joined Pacific Northwest National Laboratory (PNNL) and has been engaged with ChemCatBio to work on heterogeneous catalysis for ethanol upgrading. He hopes to stay on at PNNL as a staff engineer to continue contributing to the research and development of catalytic systems that enable renewable pathways to fuels and commodity chemicals. He has contributed to multiple publications detailing new catalyst concepts for producing butadiene and butene-rich olefins from ethanol, and more recently for producing jet-range hydrocarbons from olefin intermediates.

Recent Research Highlights

For converting ethanol to n-butene-rich olefins, replacing Ag with Cu shifts the reaction: crotonaldehyde hydrogenation to butadiene to butyraldehyde

Single-Step Conversion of Ethanol Into n-Butene-Rich Olefins Over Metal Catalysts Supported on ZrO2-SiO2 Mixed Oxides, Applied Catalysis B: Environmental, 2023



A Techno-Economic Approach To Guide the Selection of Flow Recyclable Ionic Liquids for Nanoparticle Synthesis, RSC Sustainability, 2023


Ionic liquids have different bulk prices; this economic analysis revealed the impact of the synthetic consequences of varying the IL solvent system

Advancements and Challenges in the Production of Low-Carbon Fuels via Catalytic Fast Pyrolysis of Biomass Through Refinery Integration and Co-Product Generation, Green Chemistry, 2023


Four scientists stand in front of the Alder Renewable's distillation skid

National Laboratory Pilot Plants Help Industry De-Risk Biofuel Processes

To meet national goals for producing billions of gallons of SAF by midcentury, companies need to carefully test and optimize their biorefining processes, especially before breaking ground on multimillion-dollar biorefineries. According to NREL laboratory program manager Zia Abdullah, companies also need to gather data at an integrated, intermediate scale to reduce risks inherent to bringing new technologies to market.

The Accelerator is a newsletter of ChemCatBio, a consortium of eight DOE national labs dedicated to accelerating the catalyst and process development cycle for bioenergy applications. ChemCatBio is part of the Energy Materials Network, funded by the Bioenergy Technologies Office in DOE’s Office of Energy Efficiency and Renewable Energy.

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