MRS Meetings and Events


CH01.08.06 2022 MRS Spring Meeting

Digital Twin—A Theorist’s Playground for Synchrotron Science and Interfacial Science

When and Where

May 11, 2022
3:15pm - 3:30pm

Hawai'i Convention Center, Level 4, Kalakaua Ballroom A



Jin Qian1,2,Ethan Crumlin1

Lawrence Berkeley National Laboratory1,California Institute of Technology2


Jin Qian1,2,Ethan Crumlin1

Lawrence Berkeley National Laboratory1,California Institute of Technology2
The concept of Digital Twin originally came from the industry, which was referring to a “digital copy of the physical asset.” The ambitious attempt here is to construct a virtual laboratory infrastructure to solve a variety of technical challenges in data acquisition, control, analysis, and model-driven interpretation, dedicated to the field of catalysis. The digital twin is expected to faithfully mimic facilities, including automated workflows with continuous updates from real experiments, which would eventually augment the experimentalists' decision making and execution of optimal experimental strategies to drive physical knowledge acquisition for user facilities. As daunting as it sounds, I will explain the challenges along with the milestones. Specifically, we have come a long way in 1) developing physically accurate quantum chemistry methods that improve the numerical accuracy of XPS binding energy (BE) calculation. 2) realizing that a central piece of chemical reaction network (CRN) is universal and generalizable in the chemical systems of interest (such as heterogeneous catalysis and reactors): the CRN itself is not directly observable, yet the dynamical behaviours of CRN can be probed through advanced characterization (such as APXPS, IR, Raman Spectroscopy ect.) as well as performance experiment (such as the measurement of turn-over-frequency (TOF), tafel slope, overpotential, etc.) 3) sharing a user-friendly, natural chemical language syntax Digital Twin v.02 software package, which we welcome collaboration and feedback in any form.


autonomous research | extended x-ray absorption fine structure (EXAFS) | x-ray photoelectron spectroscopy (XPS)

Symposium Organizers

Wenpei Gao, North Carolina State University
Arnaud Demortiere, Universite de Picardie Jules Verne
Madeline Dressel Dukes, Protochips, Inc.
Yuzi Liu, Argonne National Laboratory

Symposium Support


Publishing Alliance

MRS publishes with Springer Nature