Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase

Manh Thuong Nguyen; Jun Zhang; David C. Cantu; Roger Rousseau; Vassiliki Alexandra Glezakou

doi:10.1021/bk-2021-1388.ch011

Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase

Manh Thuong Nguyen, Jun Zhang, David C. Cantu, Roger Rousseau, Vassiliki Alexandra Glezakou

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

Advances and Challenges in Nuclear and Radiochemistry. Rare earth elements (REEs) and actinides are critical to electronics, communication, military applications, and green energy systems. They also play a large role in nuclear waste challenges with critical national importance. Actinides are still among some of the least studied elements in the periodic table, due to their short half-lives and radioactivity, which demand expert facilities for research. Computational modeling greatly aids in understanding REEs and actinides; however, electronic structure modeling of these elements presents limitations. High Performance Computing (HPC) has had a direct impact not only on technical advances and access to information on a global scale but also on investigations of REEs and actinides. This work discusses recent advances in molecular and data driven modeling that are essential to the study of REEs and actinides, effects of computational science in nuclear and radiochemical applications, and advances and challenges in the exascale era of supercomputing.

Original language	English
Title of host publication	ACS Symposium Series
Editors	Deborah A. Penchoff, Theresa L. Windus, Charles C. Peterson
Publisher	American Chemical Society
Pages	219-245
Number of pages	27
DOIs	https://doi.org/10.1021/bk-2021-1388.ch011
State	Published - 2021
Externally published	Yes

Publication series

Name	ACS Symposium Series
Volume	1388
ISSN (Print)	0097-6156
ISSN (Electronic)	1947-5918

Funding

JZ and VAG were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory is operated by Battelle for DOE under Contract DE-AC05-76RL01830. MTN and RR acknowledge support from PNNL’s Agile investment ChemSR. DCC acknowledges the donors of the American Chemical Society Petroleum Research Fund for partial support of this research. Computer resources were provided by Research Computing at Pacific Northwest National Laboratory, and the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.

Funders	Funder number
U.S. Department of Energy	DE-AC02-05CH11231
Office of Science
Basic Energy Sciences
American Chemical Society Petroleum Research Fund
Pacific Northwest National Laboratory
Chemical Sciences, Geosciences, and Biosciences Division	DE-AC05-76RL01830
National Energy Research Scientific Computing Center

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1021/bk-2021-1388.ch011

Cite this

Nguyen, M. T., Zhang, J., Cantu, D. C., Rousseau, R., & Glezakou, V. A. (2021). Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase. In D. A. Penchoff, T. L. Windus, & C. C. Peterson (Eds.), ACS Symposium Series (pp. 219-245). (ACS Symposium Series; Vol. 1388). American Chemical Society. https://doi.org/10.1021/bk-2021-1388.ch011

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Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase. / Nguyen, Manh Thuong; Zhang, Jun; Cantu, David C. et al.
ACS Symposium Series. ed. / Deborah A. Penchoff; Theresa L. Windus; Charles C. Peterson. American Chemical Society, 2021. p. 219-245 (ACS Symposium Series; Vol. 1388).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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AB - Advances and Challenges in Nuclear and Radiochemistry. Rare earth elements (REEs) and actinides are critical to electronics, communication, military applications, and green energy systems. They also play a large role in nuclear waste challenges with critical national importance. Actinides are still among some of the least studied elements in the periodic table, due to their short half-lives and radioactivity, which demand expert facilities for research. Computational modeling greatly aids in understanding REEs and actinides; however, electronic structure modeling of these elements presents limitations. High Performance Computing (HPC) has had a direct impact not only on technical advances and access to information on a global scale but also on investigations of REEs and actinides. This work discusses recent advances in molecular and data driven modeling that are essential to the study of REEs and actinides, effects of computational science in nuclear and radiochemical applications, and advances and challenges in the exascale era of supercomputing.

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Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase

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UN SDGs

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