Webinars

Artificial Intelligence for Catalysis

June 12, 2024, 12–12:45 p.m. MT
Artificial intelligence (AI) has the potential to play a crucial role in accelerated catalyst design, discovery, and optimization of chemical processes for decarbonization. With the help of a range of AI tools—such as machine learning, deep learning, and large language models—researchers can uncover useful guidelines for designing new and improved catalysts, for both low- and high- technology readiness level research activities.

In this webinar, Argonne National Laboratory researcher Rajeev Assary described how AI and high-fidelity, first-principles simulations can help identify cost-efficient catalysts for deoxygenation chemistry. He also described recent efforts on using machine learning to field billions of molecules to choose the best as liquid organic hydrogen carriers. Finally, he briefly covered ongoing research directions for helping the catalysis community incorporate large language models in catalyst discovery.

View the recording and download presentations slides for the June 12, 2024, webinar.

Text Version: Artificial Intelligence for Catalysis

Addressing Rigor and Reproducibility in Thermal, Heterogeneous Catalysis

January 24, 2024
In 2022, researchers held a National Science Foundation-sponsored workshop on rigor and reproducibility (R&R) in thermal, heterogeneous catalysis. The workshop focused on discussing the state of these issues in the field, developing recommendations to enhance the rigor and reproducibility of data reported in the literature, and compiling collective knowledge about best practices for common methods of study in the field and current knowledge about the availability of benchmark materials. In this webinar, panelists—including John West (Johnson Matthey), Neil Schweitzer (Northwestern University), Rajamani Gounder (Purdue University), and Robert Rioux (Pennsylvania State University)—discussed outcomes from the workshop, the current state of the field, why the topic is important for industry and bioenergy applications, and planned future activities researchers are undertaking to help the catalysis community address R&R issues in the future.

View the recording and download presentations slides for the January 24, 2024, webinar.

Text Version: Addressing Rigor and Reproducibility in Thermal, Heterogeneous Catalysis

Perspectives on Engineered Catalyst Design and Forming

June 14, 2023
In this webinar, Bruce Adkins (Oak Ridge National Laboratory), Frederick Baddour (National Renewable Energy Laboratory), and Matthew Greaney (Clariant) examined perspectives on engineered catalyst design and forming. Speakers presented (1) critical considerations for the "engineered" catalyst, (2) an industrial perspective on catalyst design and forming, and (3) ChemCatBio’s industry-informed capabilities that support the transition to more commercially relevant catalyst forms.

View the recording and download presentation slides for the June 14, 2023 webinar.

Text version: Perspectives on Engineered Catalyst Design and Forming

Reduce, Reuse, Recycle: Data Benchmarking and Accessibility for Faster Research With the Catalyst Property Database

Oct. 13, 2021
In this webinar, Kurt Van Allsburg from the National Renewable Energy Laboratory shared the motivations for ChemCatBio's Catalyst Property Database (CPD), how to search and upload data, applications, and future plans to grow types and quantity of data. The CPD is a free and public resource designed in response to the observation that when data—such as computed reaction energetics—is used in catalyst design, it is almost always generated by the researchers seeking to use it, even if similar data has been published previously. The CPD seeks to overcome this challenge by creating a centralized, searchable database of quality catalyst property data.

View the recording and download the presentation slides for the Oct. 13, 2021, webinar.

Text version: Reduce, Reuse, Recycle: Data Benchmarking and Accessibility for Faster Research With the Catalyst Property Database

Advancing Catalytic Fast Pyrolysis through Integrated Experimentation and Multiscale Computational Modeling

Jan. 13, 2021
In this webinar, three ChemCatBio researchers—Mike Griffin and Brennan Pecha from the National Renewable Energy Laboratory and Bruce Adkins from Oak Ridge National Laboratory—highlighted recent results from a multidisciplinary research effort in which integrated reaction testing was coupled with particle- and reactor-scale computational modeling to advance catalytic fast pyrolysis for the production of renewable hydrocarbon fuels. The speakers emphasized synergistic outcomes derived from the collaborative approach and highlighted ongoing research efforts to accelerate technology maturation. View the recording and download the presentation slides for the Jan. 13, 2021 webinar.

Text version: Advancing Catalytic Fast Pyrolysis through Integrated Experimentation and Multiscale Computational Modeling

Addressing Unique Catalyst Deactivation Challenges for Converting Biomass-Derived Feedstocks

Feb. 19, 2020
In this webinar, Huamin Wang of Pacific Northwest National Laboratory presented an overview of our current knowledge about the unique properties of biomass-derived intermediates that could cause catalyst deactivation issues and possible mitigation approaches, as well as two to three examples of previous and current ChemCatBio work showing how we are addressing it in our R&D efforts. View the recording and download the presentation slides for the Feb. 19, 2020 webinar.

Text version: Addressing Unique Catalyst Deactivation Challenges for Converting Biomass-Derived Feedstocks

Single-Step Catalytic Conversion of Ethanol to n-Butene-Rich Olefins and 1,3-Butadiene Chemical Coproduct

July 31, 2019
In this webinar, Robert Dagle and Vanessa Dagle from Pacific Northwest National Laboratory, and Zhenglong Li from Oak Ridge National Laboratory, discussed collaborative efforts to develop a flexible catalytic process for the single-step conversion of ethanol to either n-butene-rich olefins, as fuel precursors, or to 1,3-butadiene as a chemical product precursor over mixed oxide or zeolite-based catalysts. View the recording and download the  presentation slides for the July 31, 2019 webinar.

Text version: Single-Step Catalytic Conversion of Ethanol to n-Butene-Rich Olefins and 1,3-Butadiene Chemical Coproduct

Technology Options for Catalytically Upgrading Biochemically Derived 2,3-Butanediol from Lignocellulosic Biomass Feedstocks to Advanced Biofuels and Chemical Coproducts

April 24, 2019
In this webinar, Derek Vardon from the National Renewable Energy Laboratory, Vanessa Dagle from Pacific Northwest National Laboratory, and Zhenglong Li from Oak Ridge National Laboratory, presented recent progress in collaborative efforts to develop economically viable 2,3-butanediol (BDO) catalytic upgrading technology options in a robust manner using commercially relevant process streams. Recent advances in the fermentative production of BDO from mixed sugars generated via pretreatment and enzymatic saccharification of lignocellulosic biomass has positioned BDO as an attractive biochemically derived intermediate for advanced biofuels and chemicals production. View the recording and download the  presentation slides for the April 24, 2019 webinar.

Text version: Technology Options for Catalytically Upgrading Biochemically Derived 2,3-Butanediol from Lignocellulosic Biomass Feedstocks to Advanced Biofuels and Chemical Coproducts

Simulation and Modeling of Bioenergy Conversion from the Atomic to Process Scales

Nov. 14, 2018
In this webinar, Peter Ciesielski and Seonah Kim from the National Renewable Energy Laboratory, and Jim Parks from Oak Ridge National Laboratory, highlighted modeling activities in the Consortium for Computational Physics and Chemistry (CCPC), a research project in ChemCatBio focused on accelerating catalyst discovery and enabling scale-up of new catalyst innovations in bioenergy. At the atomic scale, density functional theory calculations are used to guide experimental researchers and provide fundamental knowledge on binding energies and active catalyst sites. The meso scale models capture catalyst particle effects including mass transfer, heat transfer, and coking. Finally, process scale models are employed to understand conversion in reactors of various designs to enable scale up and prediction of optimal control conditions. View the recording and download the presentation slides for the Nov. 14, 2018 webinar.

Text version: Simulation and Modeling of Bioenergy Conversion from the Atomic to Process Scales

CatCost: An Estimation Tool to Aid Commercialization and R&D Decisions for Catalytic Materials

Sept. 26, 2018
In this webinar, Kurt Van Allsburg and Frederick Baddour from the National Renewable Energy Laboratory discussed CatCost, a catalyst cost estimation tool that has been developed to aid accurate estimation of catalyst costs early in catalyst development. CatCost incorporates industry standard estimation methods into a user-friendly spreadsheet and web tool to be distributed online free-of-charge. The presentation detailed the methods used by CatCost, validation using commercially available materials, and pre-commercial estimate examples. The webinar provided a tutorial walkthrough of CatCost to present decision-making use cases in catalyst R&D and commercialization. View the recording and download the presentation slides for the Sept. 26, 2018 webinar.

Text version: CatCost: An Estimation Tool to Aid Commercialization and R&D Decisions for Catalytic Materials

Accelerating the Catalyst Development Cycle: Integrating Predictive Computational Modeling, Tailored Materials Synthesis, and in situ Characterization Capabilities through the ChemCatBio Consortium

June 27, 2018
In this webinar, ChemCatBio principal investigators Susan Habas, Kinga Unocic, and Theodore Krause shared a video to highlight transition metal carbides as a class of materials that has the potential to meet the advanced catalyst goals of low cost and superior performance under severe conditions. The video demonstrated how the integration of predictive computational modeling, tailored materials synthesis, and in situ characterization capabilities within the ChemCatBio Consortium is accelerating the development of these complex but promising catalysts. View the recording.

Text version: Accelerating the Catalyst Development Cycle: Integrating Predictive Computational Modeling, Tailored Materials Synthesis, and in situ Characterization Capabilities through the ChemCatBio Consortium

Linking Catalyst and Process Development with Techno-Economic Analysis in the Conversion of Biomass to High-Octane Gasoline

March 7, 2018
In this webinar, Dan Ruddy of the National Renewable Energy Laboratory discussed how techno-economic analysis of the conversion of biomass-derived synthesis gas into hydrocarbons can be used to direct catalyst development research to target specific performance advancements, and similarly, how performance improvements affect the resulting economic viability of the process. View the recording and download the presentation slides for the March 7, 2018 webinar.

Text version: Linking Catalyst and Process Development with Techno-Economic Analysis in the Conversion of Biomass to High-Octane Gasoline