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

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.