University of Notre Dame College of Engineering
C-SWARM | Center for Shock Wave-processing of Advanced Reactive Materials


Center for Shock Wave-processing of Advanced Reactive Materials



Room 117 I/J, Cushing Hall

Modeling Mesoscale Coupled Physics using Image Data: Batteries, Composites, and More

Mesostructures often underpin the process-structure-property relationship in composite materials, providing the fundamental mechanisms by which manufacturing processes affect component performance. While composite materials are often idealized using simple analytical descriptions, structures are often much more complex at the mesoscale, where heterogeneities are apparent with imaging techniques such as SEM or X-ray CT. Understanding as-manufactured mesostructures, their variability, and how they affect component properties is critical to designing engineered materials.

In this talk, we present models and workflows for performing coupled multi-physics analyses on as-manufactured mesostructures, imaged in 3D using X-ray CT. We focus on lithium-ion battery electrodes, predicting effective thermophysical properties and electrochemical-mechanical performance. We first present a framework for creating 3D multi-phase discretizations from the image data using the Conformal Decomposition Finite Element Method (CDFEM). Geometric descriptions are enhanced with additional analytical information to capture phases not imaged, and the results are compared to computationally generated mesostructures. Coupled electrochemical, thermal, and mechanical simulations are performed on these mesostructures, predicting material performance under a variety of conditions. We also quantify uncertainty in these predictions, both due to affordable mesh resolution and domain size and the choice of numerical technique. Finally, we chart a path forward towards improving the credibility of image-to-simulation workflows based on deep neural networks and automatic meshing concepts


Featured People

Scott A. RobertsScott A. Roberts, Ph.D.

Sandia National Laboratories


Dr. Scott A. Roberts is a Principal R&D Chemical Engineer at Sandia National Laboratories in the Thermal/Fluid Component Sciences Department of the Engineering Sciences Center. He has a B.S. in Chemical Engineering from the University of Kansas and a Ph.D. in Chemical Engineering from the University of Minnesota, where he studied electro-hydrodynamically driven instabilities and pattern formation in thin liquid films.

Dr. Roberts joined Sandia in 2010 and has developed an expertise in model development, code development, and analysis for applied multi-physics, multi-scale problems, leading multiple teams of researchers. During his career at Sandia he has had a wide variety of partners in academia, industry, and government (including the Departments of Defense and Energy and the intelligence community). His modeling projects have included lithium-ion, alkaline, and molten salt batteries, electromagnetic railguns, thermal protection systems for reentry vehicles, photovoltaic modules, microchannel heat exchangers, complex fluid mold filling, and nano-imprint lithography. Scott has won an R&D 100 award as a developer of the finite element code GOMA and also develops the SIERRA/Aria finite element code.

Dr. Roberts is active in several professional societies, has been a guest editor for the journal Computers and Fluids, organizes computational mechanics conferences and minisymposia, is an active reviewer for many archival journals, and is involved with the mentoring/advising of interns, graduate students, and post-doctoral associates. He has authored 14 peer-reviewed journal articles, 9 technical reports, and over 50 conference presentations.