Rare earth elements and actinides : progress in computational science applications
著者
書誌事項
Rare earth elements and actinides : progress in computational science applications
（ACS symposum series, 1388）
American Chemical Society, [2021]
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注記
Content Type: text (rdacontent), Media Type: unmediated (rdamedia), Carrier Type: volume (rdacarrier)
"Sponsored by the Division of Nuclear Chemistry and Technology."
Includes bibliographical references and index
収録内容
- An introduction to high performance computing and its intersection with advances in modeling rare earth elements and actinides
- The periodic table and the f elements
- Rare earth elements and critical materials : uses and availability
- A brief overview of radiochemistry
- A brief on nuclear waste at Hanford Site and a computational analysis of uranyl nitrate with and without tributyl phosphate
- Computational image techniques for analyzing lanthanide and actinide morphology
- Advances in structure prediction of lanthanides and actinides with genetic algorithms
- Opportunities for computational development in laser induced breakdown spectroscopy (LIBS)
- Computation of vibrational excitations in XPS spectroscopy
- On the finite nuclear effect and gaussian basis sets for four-component Dirac Hartree-Fock calculations
- Tailored computational approaches to interrogate heavy element chemistry and structure in condensed phase
- Essential aspects of solvent effects and solution conditions upon the modeling and simulation of lanthanide and actinide complexes
- Targeted alpha therapy
- Electronic structure and spectroscopy of f-element tris(cyclopentadienyl) complexes
- Development of an open-source tool for basis set optimizations and application to the development of a quadruple-[zeta] segmented basis set for actinium
- Computational modeling of diphosphine oxide and diglycolamide ligand complexation to lanthanides and extraction from acidic media
- Molecular dynamics simulations of u(III) and u(IV) in molten chlorides
内容説明・目次
内容説明
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.
目次
Preface
Part I: Rare Earth Elements and Actinides: History and Global Challenges
Chapter 1: An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides, Deborah A. Penchoff, Edward Valeev, Heike Jagode, Piotr Luszczek, Anthony Danalis, George Bosilca, Robert J. Harrison, Jack Dongarra, and Theresa L. Windus
Chapter 2: The Periodic Table and the f Elements, Ana de Bettencourt-Dias
Chapter 3: Rare Earth Elements and Critical Materials: Uses and Availability, Deborah A. Penchoff, Charles B. Sims, and Theresa L. Windus
Chapter 4: A Brief Overview of Radiochemistry, Kenneth G. W. Inn, Julie G. Ezold, Ashleigh Kimberlin, Paul Benny, J. D. Auxier, Laetitia H. Delmau, and James L. E. Burn
Chapter 5: A Brief on Nuclear Waste at the Hanford Site and a Computational Analysis of Uranyl Nitrate with and without Tributyl Phosphate, Huei Meznarich and Deborah A. Penchoff
Part II: Advances in Supercomputing and Methods Development
Chapter 6: Computational Image Techniques for Analyzing Lanthanide and Actinide Morphology, Cody A. Nizinski, Cuong Ly, Luther W. McDonald, and Tolga Tasdizen
Chapter 7: Advances in Structure Prediction of Lanthanides and Actinides with Genetic Algorithms, Ashley E. Shields
Chapter 8: Opportunities for Computational Development in Laser Induced Breakdown Spectroscopy (LIBS), Jessica L. Bishop
Chapter 9: Computation of Vibrational Excitations in XPS Spectroscopy, Paul S. Bagus and Connie J. Nelin
Chapter 10: On the Finite Nuclear Effect and Gaussian Basis Sets for Four-Component Dirac Hartree--Fock Calculations, Shichao Sun, Torin F. Stetina, Tianyuan Zhang, and Xiaosong Li
Chapter 11: Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase, Manh-Thuong Nguyen, Jun Zhang, David C. Cantu, Roger Rousseau, and Vassiliki-Alexandra Glezakou
Part III: Applications in Surface Science, Ligand Design, Binding Analysis, and Covalency
Chapter 12: Essential Aspects of Solvent Effects and Solution Conditions upon the Modeling and Simulation of Lanthanide and Actinide Complexes, Nitesh Kumar, Biswajit Sadhu, and Aurora E. Clark
Chapter 13: Targeted Alpha Therapy, Tara Mastren
Chapter 14: Electronic Structure and Spectroscopy of f-Element Tris(cyclopentadienyl) Complexes, Jing Su, Enrique R. Batista, and Ping Yang
Chapter 15: Development of an Open Source Tool for Basis Set Optimizations and Application to the Development of a Quadruple-Z Segmented Basis Set for Actinium, George Schoendorff
Chapter 16: Computational Modeling of Diphosphine Oxide and Diglycolamide Ligand Complexation to Lanthanides and Extraction from Acidic Media, David Poole, Federico Zahariev,Michael Del Viscio,Mark S. Gordon, Theresa L.Windus, and Marilu Perez Garcia
Chapter 17: Molecular Dynamics Simulations of U(III) and U(IV) in Molten Chlorides, Bo Li, Sheng Dai, and De-en Jiang
Editors' Biographies
Author Index
Subject Index
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