Digital Twin for Chemical Science: a case study on water interactions on the Ag(111) surface

Area of Science:

• Chemical dynamics
• Spectroscopy
• Computational chemistry

Background:

• Visualizing chemical trajectories is crucial for understanding reactions like catalysis and photoinduced dynamics.
• Integrating theoretical calculations with experimental data is key for accurate chemical species tracking.

Purpose of the Study:

• To develop a unified platform, Digital Twin for Chemical Science (DTCS) v.01, for chemical characterization.
• To bridge the gap between theoretical predictions and experimental observations in chemical sciences.
• To address the question: given experimental conditions, what is the expected chemical outcome and why?

Main Methods:

• Developed a Digital Twin for Chemical Science (DTCS) platform integrating theory, experiment, and feedback loops.
• Implemented a forward solver to predict spectra from reaction networks under experimental conditions.
• Implemented an inverse solver to infer reaction kinetics from measured spectra.

Main Results:

• Applied DTCS to analyze ambient-pressure X-ray photoelectron spectroscopy data of the Ag-H2O interface.
• Demonstrated real-time knowledge extraction and experiment guidance based on accuracy and degeneracy.
• DTCS provides verified and standardized mechanistic knowledge.

Conclusions:

• DTCS offers a unified approach for chemical characterization by integrating theory and experiment.
• The platform enables real-time mechanistic understanding and guides experimental design.
• DTCS represents a significant step towards autonomous chemical characterization.