Search NASA⌕ Search
Home/Archive/DOE OSTI

DOE OSTI · 1995514

Simulations in the era of exascale computing

Chang, Choongseok·Deringer, Volker L. (ORCID:0000000168730278)·Katti, Kalpana S.·Van Speybroeck, Veronique (ORCID:000000032206178X)·Wolverton, Christopher M. (ORCID:000000032248474X)
View original source ↗Read source document ↗Export metadata ↓

Abstract

Exascale computers — supercomputers that can perform 10 18 floating point operations per second — started coming online in 2022: in the United States, Frontier launched as the first public exascale supercomputer and Aurora is due to open soon; OceanLight and Tianhe-3 are operational in China; and JUPITER is due to launch in 2023 in Europe. Supercomputers offer unprecedented opportunities for modelling complex materials. In this Viewpoint, five researchers working on different types of materials discuss the most promising directions in computational materials science.

Explore related subjects

36 MATERIALS SCIENCE97 MATHEMATICS AND COMPUTING

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Chang, Choongseok, Deringer, Volker L. (ORCID:0000000168730278), Katti, Kalpana S., Van Speybroeck, Veronique (ORCID:000000032206178X), Wolverton, Christopher M. (ORCID:000000032248474X). 2023-03-13. Simulations in the era of exascale computing. https://doi.org/10.1038/s41578-023-00540-6

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related reports

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.

36 MATERIALS SCIENCE↗