ALBA II Colloquium - "Data Science for Physical Science: Pilot Projects for Operando Experimentation"
by
ZOOM Videoconference
https://rediris.zoom.us/j/84583845508?pwd=d2d6SS9aZVRFV1REOE8vUEJVZjFKQT09
Abstract
At Brookhaven National Laboratory, we develop unique instruments to interrogate the properties of materials under the conditions in which they operate, e.g., battery electrode materials during lithium insertion or heterogenous catalyst particles under reaction conditions. These techniques offer game-changing potential, both to unravel fundamental physical processes and to enable accelerated design of materials to target function. Achieving these goals requires tackling significant data challenges according to the three “V’s”: Volume, velocity and variety. After a brief introduction to operando experimentation, I will discuss examples drawn from pilot projects in which we explore the use of different data analysis approaches, including machine learning and artificial neural network models, in application to X-ray absorption spectroscopy [1-4]. X-ray Absorption Near Edge Structure (XANES) is well-adapted for in situ and operando experiments. It is both atomically specific and it encodes local structure of the surrounding atoms. Our research both utilizes data analytics techniques and it combines theoretical tools to compute spectra from materials with machine learning approaches to solve the inverse problem of structure inference.
Work performed in part at the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704.
[1] J. Timoshenko, et al., J. Phys. Chem. Lett. 8, 5091 (2017).
[2] M. R. Carbone, et al., Phys. Rev. Mater. 3, 033604 (2019).
[3] D. Yan, et al., Nano Lett. 19, 3457, (2019).
[4] M. R. Carbone, et al., Phys. Rev. Lett. 124, 156401 (2020).
Brief Biography: Mark S. Hybertsen holds a BA in Physics from Reed College in Portland, OR (1980) and a PhD in Physics from The University of California, Berkeley (1986) where his thesis research was directed to many-body perturbation theory and the GW approach. Dr. Hybertsen joined Bell Laboratories in 1986, pursuing a variety of research projects in the theory of the electronic properties of materials. He supervised the Device and Materials Physics Group in the Semiconductor Photonics Research Department for four years. From 2003 to 2006, Dr. Hybertsen was a Senior Research Scientist in the Department of Applied Physics and Applied Mathematics at Columbia University in New York, where he has also been an Adjunct Professor in the Department of Electrical Engineering. In 2006, Dr. Hybertsen joined the Center for Functional Nanomaterials at Brookhaven National Laboratory. There he is a Senior Scientist, leading the Theory and Computation Group. He has also had adjunct research appointments at Columbia University. Dr. Hybertsen is a Fellow of the American Physical Society and a member of the IEEE and the American Chemical Society.
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About ALBA II ColloquiumThe series ALBA II Colloquium, addressed to the scientific user's community of synchrotron radiation, is aimed at inspiring and promoting fruitful ideas and information exchange about the future development of ALBA II facility. |
ALBA Synchrotron - Experiments Division
Hosted by Klaus Attenkofer (Scientific Director)
