Presented By: Chemical Engineering
ChE BLUE/GREEN SEMINAR: “Quantum Simulations For Materials & Chemistry Meets ML/AI: Mechanistic Investigations In Polymerization, Reactions, and Materials Design”
Jose Mendoza, Michigan State University
The ChE Seminar Series features guest speakers from various research backgrounds throughout the year. ChE faculty and graduate students are especially encouraged to attend.
Abstract: Computational algorithms are now powerful enough that they can predict many properties of materials, chemicals and processes before they are synthesized/performed. By implementing and developing new approaches to calculate materials and chemical properties in supercomputers, we have predicted hundreds of thousands materials for energy capture, conversion and storage (e.g. batteries and catalysts).
The computations predicted several new materials which were later made and tested in the lab. The creation of our large amount of materials in-silico. We have implemented different machine learning methods to find further (materials or reaction) design principles. Some of the applications of the design principles of materials has been used towards developing an alternative way to generate and store energy (e.g. next generation Li-batteries, H2 storage), prediction of materials with new properties (mechanic and electronic) and chemical reactions paths (epoxide polymerization and chemical reactions in general).
Bio: Professor Jose Mendoza has been recognized for his impressive research career, awards, and national media coverage. He is an emerging leader in the fields of theoretical chemistry and computational materials science.
He was awarded the AAAS (American Association for the Advancement of Science) Newcomb Cleveland Award, this Society’s oldest and most prestigious award; the International Center for Material Research (ICMR) fellowship; and the Roberto Rocca Fellowship. More recently, he has been awarded the ONR Faculty Fellowship (2017), and the Carl Storm Fellowship (2018). In 2018, he was named an Emerging Investigator by the Royal Society of Chemistry and was named a 2020, 2021, 2022, 2023 Scialog Fellow.
Dr. Mendoza has made significant contributions to the understanding of structure in 2D-materials, energy storage, catalysis, and how to use data-mining and machine learning on the physical sciences. More specifically, he has provided significant advances on understanding defects in 2D-materials, future 2D-materials, next-generation Li-batteries, hydrogen storage, and catalysis for clean energy (CO2 reduction, water splitting, and hydrogen evolution), materials design principles, machine learning force fields, and material databases for data mining. His research has been featured in Forbes magazine, CNBC, Public Radio, MRS Bulletin, C&EN News, Laser Focus World magazine, and the DOE Highlights. His research has been disseminated through 61 invited talks both nationally and internationally. Dr. Mendoza’s research has received funding from NSF, DOE, DOD, APS, Sloan Foundation, to name a few.
Abstract: Computational algorithms are now powerful enough that they can predict many properties of materials, chemicals and processes before they are synthesized/performed. By implementing and developing new approaches to calculate materials and chemical properties in supercomputers, we have predicted hundreds of thousands materials for energy capture, conversion and storage (e.g. batteries and catalysts).
The computations predicted several new materials which were later made and tested in the lab. The creation of our large amount of materials in-silico. We have implemented different machine learning methods to find further (materials or reaction) design principles. Some of the applications of the design principles of materials has been used towards developing an alternative way to generate and store energy (e.g. next generation Li-batteries, H2 storage), prediction of materials with new properties (mechanic and electronic) and chemical reactions paths (epoxide polymerization and chemical reactions in general).
Bio: Professor Jose Mendoza has been recognized for his impressive research career, awards, and national media coverage. He is an emerging leader in the fields of theoretical chemistry and computational materials science.
He was awarded the AAAS (American Association for the Advancement of Science) Newcomb Cleveland Award, this Society’s oldest and most prestigious award; the International Center for Material Research (ICMR) fellowship; and the Roberto Rocca Fellowship. More recently, he has been awarded the ONR Faculty Fellowship (2017), and the Carl Storm Fellowship (2018). In 2018, he was named an Emerging Investigator by the Royal Society of Chemistry and was named a 2020, 2021, 2022, 2023 Scialog Fellow.
Dr. Mendoza has made significant contributions to the understanding of structure in 2D-materials, energy storage, catalysis, and how to use data-mining and machine learning on the physical sciences. More specifically, he has provided significant advances on understanding defects in 2D-materials, future 2D-materials, next-generation Li-batteries, hydrogen storage, and catalysis for clean energy (CO2 reduction, water splitting, and hydrogen evolution), materials design principles, machine learning force fields, and material databases for data mining. His research has been featured in Forbes magazine, CNBC, Public Radio, MRS Bulletin, C&EN News, Laser Focus World magazine, and the DOE Highlights. His research has been disseminated through 61 invited talks both nationally and internationally. Dr. Mendoza’s research has received funding from NSF, DOE, DOD, APS, Sloan Foundation, to name a few.
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