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DOE OSTI · 2311546

Machine learning for materials science: Barriers to broader adoption

Boyce, Brad·Dingreville, Remi Philippe Michel·Desai, Saaketh·Walker, Elise·Shilt, Troy Patrick·Bassett, Kimberly Lundberg·Wixom, Ryan R.·Stebner, Aaron·Arroyave, Raymundo·Hattrick-Simpers, Jason·Warren, James
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Abstract

We report machine learning is on a bit of a tear right now, with advances that are infiltrating nearly every aspect of our lives. In the domain of materials science, this wave seems to be growing into a tsunami. Yet, there are still real hurdles that we face to maximize its benefit. This Matter of Opinion, crafted as a result of a workshop hosted by researchers at Sandia National Laboratories and attended by a cadre of luminaries, briefly summarizes our perspective on these barriers. By recognizing these problems in a community forum, we can share the burden of their resolution together with a common purpose and coordinated effort.

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36 MATERIALS SCIENCE

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Boyce, Brad, Dingreville, Remi Philippe Michel, Desai, Saaketh, Walker, Elise, Shilt, Troy Patrick, Bassett, Kimberly Lundberg, Wixom, Ryan R., Stebner, Aaron, Arroyave, Raymundo, Hattrick-Simpers, Jason, Warren, James. 2023-05-03. Machine learning for materials science: Barriers to broader adoption. https://doi.org/10.1016/j.matt.2023.03.028

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Cyclic moisture reactivation of calcium sorbents for long duration thermochemical energy storage

The transition to a flexible and reliable energy infrastructure, using electro-thermal energy generation technologies such as geothermal, concentrated solar power, and nuclear, usually demands simultaneous advancement of thermal energy storage (TES) to support on-demand electricity generation and industrial applications while mitigating the inherent intermittency of renewable energy sources and power outages from direct energy generation. Among TES technologies, thermochemical energy storage (TCES) based on calcium looping emerges as a compelling high-power energy storage candidate due to its high reaction enthalpy, compatibility with elevated operating temperatures, and abundance of low-cost materials. However, the long-term durability of calcium-based sorbents for TCES is hindered by surface sintering and particle aggregation, leading to performance degradation over repeated thermal cycles. This study explores a moisture hydration-based strategy to regenerate a degraded calcium sorbent and mitigate performance degradation for long duration TCES. The addition of moisture transforms calcium oxide into calcium hydroxide and produces intercalation water layers, associated with a regenerated surface area and reduced calcium oxide crystallite size. Both these effects are beneficial in restoring the sorbents' reactivity for carbonization. Additionally, an optimized hydration-assisted reactivation protocol balances the recovered energy storage capacity with heating penalty required for moisture removal from hydrated samples, resulting in an enhanced energy storage capacity up to 176% compared to benchmark sorbents that undergo cycling without reactivation after 60 cycles. In conclusion, these results highlight the potential of hydration-assisted reactivation to enhance the long-term performance of TCES, providing an effective pathway to advancing electro-thermal storage technologies.

36 MATERIALS SCIENCE↗