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DOE OSTI · 2008304

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Di Felice, Rosa·Mayes, Maricris L.·Richard, Ryan M.·Williams-Young, David B.·Chan, Garnet Kin-Lic·de Jong, Wibe A.·Govind, Niranjan·Head-Gordon, Martin·Hermes, Matthew R.·Kowalski, Karol·Li, Xiaosong·Lischka, Hans·Mueller, Karl T.·Mutlu, Erdal·Niklasson, Anders N.·Pederson, Mark R.·Peng, Bo·Shepard, Ron·Valeev, Edward F.·van Schilfgaarde, Mark·Vlaisavljevich, Bess·Windus, Theresa L.·Xantheas, Sotiris S.·Zhang, Xing·Zimmerman, Paul M.
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Abstract

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

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36 MATERIALS SCIENCE37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS74 ATOMIC AND MOLECULAR PHYSICS97 MATHEMATICS AND COMPUTINGComputational Chemistry softwareComputational chemistryComputational modelingElectronic structureQuantum mechanicsSoftwarecomputational chemistrycomputational modelingcomputational paradigmscomputational quantum chemistryelectronic structureelectronic structure methodsexascaleexascale technologiesnext-generation sciencequantum chemistryquantum mechanicssoftware infrastructure

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Di Felice, Rosa, Mayes, Maricris L., Richard, Ryan M., Williams-Young, David B., Chan, Garnet Kin-Lic, de Jong, Wibe A., Govind, Niranjan, Head-Gordon, Martin, Hermes, Matthew R., Kowalski, Karol, Li, Xiaosong, Lischka, Hans, Mueller, Karl T., Mutlu, Erdal, Niklasson, Anders N., Pederson, Mark R., Peng, Bo, Shepard, Ron, Valeev, Edward F., van Schilfgaarde, Mark, Vlaisavljevich, Bess, Windus, Theresa L., Xantheas, Sotiris S., Zhang, Xing, Zimmerman, Paul M.. 2023-09-28. A Perspective on Sustainable Computational Chemistry Software Development and Integration. https://doi.org/10.1021/acs.jctc.3c00419

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DOE OSTI2026

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.

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