Harnessing Multi-Scale Modeling for Optimizing Energy Conversion Materials— Integrating Data and Performance Across Scales

In the ever-evolving field of energy storage and conversion, multi-scale modeling has emerged as an indispensable tool for understanding and optimizing material behavior across different lengths and time scales. This talk will explore the critical importance of integrating stability and performance metrics of catalyst materials accounting for various operational conditions. By examining the behavior of catalyst materials from the atomic level up to the reactor scale, we can predict and enhance their performance in real-world applications. Specifically, the talk will highlight how multi-scale modeling bridges the gap between molecular insights and macroscopic phenomena, providing a comprehensive understanding of catalytic processes. It will delve into how stability under operational conditions is as crucial as catalytic activity, influencing long-term efficiency and economic viability. Furthermore, the talk will address the system-level implications of catalyst design and operation, emphasizing the need for a holistic approach that considers the interplay between catalysts and the broader system in which they function.<br/>At the core of coupling scales is the imperative of data integration and optimization. By seamlessly combining data from different scales, we can create models that not only enhance precision but also drive innovation in catalyst design. This integration allows for the optimization of catalytic processes, ensuring that materials are both high-performing and robust under diverse operating conditions. To summarize, the talk will provide insights into how multi-scale modeling can lead to more sustainable and efficient chemical processes by enabling a comprehensive and optimized approach to material development.<br/>Bio: Dr. Sneha Akhade is currently 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 30 peer-reviewed publications and over 25 conference talks.<br/>1 This work is performed under the auspices of the U.S. DOE by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344.