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Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments— including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers—is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.

computational science and engineering↗

Commitment to Active Allyship Is Required to Address the Lack of Hispanic and Latinx Representation in the Earth and Atmospheric Sciences

In 2021, people of Hispanic and Latinx origin made up 6% of the atmospheric and Earth sciences workforce of the United States, yet they represent 20% of the population. Motivated by this disparity in Hispanic and Latinx representation in the atmospheric and Earth science workforce, this manuscript documents the lack of representation through existing limited demographic data. The analysis presents a clear gap in participation by Hispanic and Latinx people in academic settings, with a widening gap through each education and career stage. Several factors and challenges impacting the representation disparity include the lack of funding for and collaboration with Hispanic-serving institutions, limited opportunities due to immigration status, and limited support for international research collaborations. We highlight the need for actionable steps to address the lack of representation and provide targeted recommendations to federal funding agencies, educational institutions, faculty, and potential employers. While we wait for systemic cultural change from our scientific institutions, grassroots initiatives like those proudly led by the AMS Committee for Hispanic and Latinx Advancement will emerge to address the needs of the Hispanic and Latinx scientific and broader community. We briefly highlight some of those achievements. Lasting cultural change can only happen if our leaders are active allies in the creation of a more diverse, equitable, and inclusive future. Alongside our active allies we will continue to champion for change in our weather, water, and climate enterprise.

99 GENERAL AND MISCELLANEOUS↗

Assessing the evolution of research topics in a biological field using plant science as an example

Scientific advances due to conceptual or technological innovations can be revealed by examining how research topics have evolved. But such topical evolution is difficult to uncover and quantify because of the large body of literature and the need for expert knowledge in a wide range of areas in a field. Using plant biology as an example, we used machine learning and language models to classify plant science citations into topics representing interconnected, evolving subfields. The changes in prevalence of topical records over the last 50 years reflect shifts in major research trends and recent radiation of new topics, as well as turnover of model species and vastly different plant science research trajectories among countries. Our approaches readily summarize the topical diversity and evolution of a scientific field with hundreds of thousands of relevant papers, and they can be applied broadly to other fields.

60 APPLIED LIFE SCIENCES↗

Energy Frontier Research Center, Center for Materials Science of Nuclear Fuels

This is a document required by Basic Energy Sciences as part of a mid-term review, in the third year of the five-year award period and is intended to provide a critical assessment of the Center for Materials Science of Nuclear Fuels (strategic vision, scientific plans and progress, and technical accomplishments).

36 MATERIALS SCIENCE↗

Science Drivers and Technical Challenges for Advanced Magnetic Resonance

This report recaps the "Science Drivers and Technical Challenges for Advanced Magnetic Resonance" workshop, held in late 2011. This exploratory workshop's goal was to discuss and address challenges for the next generation of magnetic resonance experimentation. During the workshop, participants from throughout the world outlined the science drivers and instrumentation demands for high-field dynamic nuclear polarization (DNP) and associated magnetic resonance techniques, discussed barriers to their advancement, and deliberated the path forward for significant and impactful advances in the field.

36 MATERIALS SCIENCE↗

Nuclear & Materials Science Research at LANSCE [Slides]

The nuclear and materials science research capabilities at LANSCE are operated as a DOE-designated user facility in service to the nation. We provide neutron and proton beams as well as instrumentation and sample environments for basic, applied, industry, and defense-related research in nuclear physics and materials science. A yearly call invites proposals for beam time for experiments from other national laboratories, academia, and industry users. Proprietary and nonproprietary industry projects are considered for beam time.

36 MATERIALS SCIENCE↗

Science & Technology Review December 2014

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Science & Technology Review January/February 2016

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

36 MATERIALS SCIENCE↗

Coordination and Convening of the 2016 Arctic Science Summit Week

The Arctic Science Summit Week, Arctic Observing Summit, Arctic Council Senior Arctic Officials, Model Arctic Council, and International Arctic Assembly were convened on the campus of the University of Alaska Fairbanks with great productivity and satisfaction of the participants. We were pleased to welcome over 1000 participants from 30 different nations and over 130 different institutions. The organization and execution of these meetings was extensive and complex involving more than 250 coordinators, volunteers and contributors from across Alaska. The participants were enthusiastic in their praise of the content and accomplishments of the meeting, but they were equally happy about the genuine welcome offered to our guests by the people of Alaska. Hosting a complex event such as this summit required an army of supporting services and we were blessed to have volunteers from Fairbanks, North Pole, Anchorage and other communities throughout Alaska helping us meet these needs. This truly was an event hosted by the people of Alaska. The significance of these events cannot be overstated. The US and global communities are finally coming to the realization of the important role that the Arctic plays in international politics, economics, and science. The Arctic has experienced tremendous changes in recent years, offering new opportunities that may be addressed through international collaborations, and serious challenges that must be addressed through active investment, adaptation and national and international coordination. Over 10% of the meeting participants were indigenous peoples, from indigenous organizations or hailed from small remote communities. This is still lower than we had hoped, but it is greater participation than similar meetings have experienced in the past. It is through such engagement that we can attack problems related to the changing environment, stagnant economies, and social ills.

42 ENGINEERING↗

Science & Technology Review October/November 2016

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world. The Laboratory is operated by Lawrence Livermore National Security, LLC (LLNS), for the Department of Energy’s National Nuclear Security Administration. LLNS is a partnership involving Bechtel National, University of California, Babcock & Wilcox, Washington Division of URS Corporation, and Battelle in affiliation with Texas A&M University. More information about LLNS is available online at www.llnsllc.com. Please address any correspondence (including name and address changes) to S&TR, Mail Stop L-664, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, or telephone (925) 423-3893. Our e-mail address is str-mail@llnl.gov. S&TR is available on the Web at str.llnl.gov.

36 MATERIALS SCIENCE↗

Institute for High Energy Density Science

The project objective was for the Institute of High Energy Density Science (IHEDS) at the University of Texas at Austin to help grow the High Energy Density (HED) science community, by connecting academia with the Z Facility (Z) and associated staff at Sandia National Laboratories (SNL). IHEDS was originally motivated by common interests and complementary capabilities at SNL and the University of Texas System (UTX), in 2008.

36 MATERIALS SCIENCE↗

Science & Technology Review June 2018

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

42 ENGINEERING↗

Science &Technology Review October/November 2018

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

36 MATERIALS SCIENCE↗

Workshop on Biological Science Opportunities Provided by the APS Upgrade

Synchrotron-based macromolecular X-ray crystallography (MX) is the primary method for determining the structure of biological molecules including proteins, nucleic acids, complexes, and large assemblies at high resolution (e.g., 95% of all new Protein Data Bank [PDB] deposits in 2017). The Advanced Photon Source (APS), which is the largest and the most productive light source for MX, will be upgraded to a multi-bend achromat lattice (the Advanced Photon Source Upgrade — APS-U) that will deliver the ultimate diffraction-limited X-ray source with radically transformative MX capabilities. The specific advantages of the APS-U X-ray source include (1) increased brightness allowing delivery of intense beams with dimensions of 1-μm or less, resulting in a 100-fold improvement in signal-to-noise, (2) increased brightness at high energy (especially for energies of 12 keV-40 keV commonly used in MX) that can be exploited to reduce primary radiation damage, and (3) low-convergence X-ray beams that will be essential for the study of large macromolecular complexes at high resolution. A workshop on “Biological Science Opportunities Provided by the APS Upgrade” was organized at Argonne National Laboratory on August 18-20, 2018, to discuss the biological science opportunities offered by the unique new capabilities of the APS-U and how the broad structural biology community could best exploit them. The APS-U takes place in a context where advances in X-ray free-electron laser (XFEL) sources and cryo-electron microscopy (cryo-EM) have added to the constellation of techniques and propelled structural biology in new directions. Synergies exist between these different technologies and it is essential to develop enabling technologies that exploit the unique, world-leading, and synergistic characteristics of each light source to boost capabilities for producing leading-edge biological research for U.S. Department of Energy (DOE) missions in energy and environment, and National Institutes of Health (NIH) missions in human health.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Marine Sciences Laboratory Radionuclide Air Emissions

The U.S. Department of Energy Office of Science (DOE-SC) Pacific Northwest Site Office has oversight and stewardship duties associated with the Pacific Northwest National Laboratory Marine Sciences Laboratory (MSL), located on Battelle Land-Sequim. The facility has two buildings with the potential to emit low levels of radioactive materials. DOE-SC contracted for exclusive use of its radiological operations effective October 1, 2012. This report is prepared to document compliance with the Code of Federal Regulation, Title 40, Protection of the Environment, Part 61, National Emission Standards for Hazardous Air Pollutants , Subpart H, “National Emission Standards for Emissions of Radionuclides Other than Radon from Department of Energy Facilities” and Washington Administrative Code Chapter 246-247, Radiation Protection–Air Emissions . Compliance is indicated by comparing the estimated effective dose equivalent (EDE) to the maximally exposed individual (MEI) with the 10 millirem per year (mrem/yr) U.S. Environmental Protection Agency (EPA) standard. The MSL has only fugitive emissions sources. Despite the fact that the regulations are intended for application to point source emissions, fugitive emissions are included with regard to complying with the EPA standard. The EDE to the MSL MEI due to routine operations in 2016 was 5.7E-04 mrem (5.7E-06 mSv). No non-routine emissions occurred in 2016. The MSL is in compliance with the federal and state 10 mrem/yr standard.

40 CFR 61 Subpart H↗

Science & Technology Review March 2019

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

36 MATERIALS SCIENCE↗

Science & Technology Review August 2020

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

36 MATERIALS SCIENCE↗

Science & Technology Review August 2021

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗