Rare Earth Elements and Actinides: Progress in Computational Science Applications

Even though HPC can significantly accelerate computational modeling of REEs and actinides, the software needed to model these elements has not advanced as fast as hardware for supercomputers have in the last decade. This has created a hardware-software ecosystem that is out of balance. Modeling REE- and actinide-containing systems utilizing the latest HPC resources requires a highly synergistic environment involving chemical theory, computational chemistry, computer science, scientific computing, and radiochemical design of modeled protocols.

Full description: Advances in High Performance Computing (HPC) have enabled computational science applications to enhance discoveries in many areas of science, including applications in nuclear and radiochemistry. In particular, computational modeling of Rare Earth Elements (REEs) and actinides has empowered discoveries essential to advance medical treatments, materials and technological design, applications in clean energy, various areas integral to the growth and health of the U.S. economy, and to guarantee a supply of materials critical for national security needs. Even though HPC can significantly accelerate computational modeling of REEs and actinides, the software needed to model these elements has not advanced as fast as hardware for supercomputers have in the last decade. This has created a hardware-software ecosystem that is out of balance. Modeling REE- and actinide-containing systems utilizing the latest HPC resources requires a highly synergistic environment involving chemical theory, computational chemistry, computer science, scientific computing, and radiochemical design of modeled protocols. This inspired various sessions in the American Chemical Society meetings held in the Division of Nuclear Chemistry and Technology (ACS-NUCL). These sessions focus on the unique need for advances in computational science, data science, and artificial intelligence to properly study REEs- and actinide-containing chemical systems. Having started in 2018, these sessions continue to evolve and include multi-disciplinary participants and topics. This book is inspired by presentations in the Computational Science Applications sessions in ACS-NUCL, which included scientists representing many disciplines involved in computational modeling of REEs and actinides. This book is not a comprehensive resource to cover all the fields of interest in computational modeling of REEs and actinides, but it provides a broad sampling of topics of interest at the intersection of computational science fields in modeling these systems. We are optimistic that this book can be a resource to those interested in developing tools to advance HPC utilization for modeling REEs and actinides seeking to solve current issues of critical importance in nuclear and radiochemical applications. However, we hope the audience for this book will also be for those in traditional areas who may benefit from learning about other expertise critical to advance computational modeling needs to address challenges and opportunities in nuclear and radiochemistry. The book is organized in three parts. The first part focuses on “Rare Earth Elements and Actinides: History and Global Challenges”, the second part targets “Advances in Supercomputing and Methods Development”, and the third one discusses “Applications in Surface Science, Ligand Design, Binding Analysis, and Covalency”. Part I includes Chapters 1 through 5, which highlight HPC and its intersection with advances in computational modeling of REEs and actinides, a historical perspective in the 150th anniversary of the periodic tables, uses and availability of REEs, needs in nuclear and radiochemistry, and current challenges in nuclear waste. Part II includes Chapters 6 to 11, and it discusses computational imaging techniques, crystal structure prediction, computation of vibrational excitations, basis sets effects on relativistic calculations, and tailoring computational approaches in the condense phase. Part III includes Chapters 12 to 17, which cover solvent effects in modeling lanthanides and actinides complexes, targeted alpha therapy, descriptions of electronic structure and spectroscopy of f-elements complexes, evaluations of quasi-atomic bond analyses in the sixth period, modeling of ligand complexation of lanthanides, and molecular dynamic simulations relevant to molten chlorides. In summary, this book provides a snapshot of current studies and perspectives in various disciplines including HPC, computational science, and computational chemistry relevant to applications in modeling REEs and actinides. We are deeply thankful to the authors and reviewers whose contributions increased the diversity and quality of the work presented in this book. We gratefully acknowledge the hard work from the ACS publishing team, particularly Claire Ebbitt, Brianna Cooper, Amanda Koenig, and Tracy Glazener. We are highly appreciative of their flexibility during the challenging time faced while developing these manuscripts in 2020 and 2021.