Towards Automated Characterization of Heterogeneous Materials: A Case Study Using X-ray Absorption Spectroscopy of Detonation Products

Tuan Anh Pham | 22-ERD-014

Executive Summary

Optimizing advanced materials performance often requires precise knowledge of local chemical composition and structure; however, it can be challenging to extract this information from experiments using existing spectroscopic analytical techniques. We will deliver new protocols for integrating high-fidelity simulations, experiments, and data science towards automated and reliable interpretation of x-ray spectroscopic experiments, advancing our understanding of the chemical properties of detonation products, which plays a key role in multiple national security missions.

Publications, Presentations, and Patents

Jeong, W, Shubham Sharma, Wenyu Sun, Tim Hsu, Fikret Aydin, Xiao Chen, Michael Bagge-Hansen, Liwen F. Wan, Michael H. Nielsen, and Tuan Anh Pham. “Toward Automated Characterization of Heterogeneous Materials: Integrating Atomistic Simulations, Machine Learning and X-Ray Absorption Spectroscopy.” American Chemical Society Fall Meeting. Chicago, IL. August 2022. LLNL-POST-838917.