The Power of Multi-Scale Modeling and Contextual Research in Energy Innovation

Dr. Sneha Akhade currently serves as the Hydrogen Lead at the Laboratory for Energy Applications for the Future (LEAF) and is a Staff Scientist in the Materials Sciences Division at Lawrence Livermore National Laboratory. Dr. Akhade earned her Ph.D. in Chemical Engineering from Pennsylvania State University in 2016 and M.S. in Chemical Engineering from Carnegie Mellon University in 2011 and held a prior postdoctoral position at Pacific Northwest National Laboratory. At LLNL, Dr. Akhade leads several multiscale modeling efforts in hydrogen carriers for storage and delivery infrastructure, reactive carbon capture, sustainable ammonia production and biomass alcohol upgrading for sustainable plastic production. She works at the intersection of several domains with partner national laboratories, start-ups, and academic institutions and has over 50 peer-reviewed publications, 3 patents and over 40 conference talks.

Solving complex energy challenges requires more than isolated breakthroughs—it demands a holistic understanding of how materials, processes, and systems interact across different scales. From atomic-level material properties to system-wide energy flows, multi-scale modeling and contextual research provide a powerful framework for designing technologies that are not only efficient but also resilient and adaptable.

This seminar will explore how integrating diverse modeling approaches, spanning atomistic simulations, mesoscale dynamics, continuum modeling, and system-level analysis—can uncover critical insights into material behavior, process efficiency, and real-world applicability. By contextualizing material and process design within broader economic, environmental, and operational constraints, we can drive innovation that aligns with the complexities of modern energy systems. Through examples from energy conversion, storage, and sustainability research, this talk will illustrate how multi-scale perspectives enable more effective decision-making and accelerate the transition to a decarbonized future. This work was performed under the auspices of the U.S. DOE by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344.