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DOE OSTI2017

Advances in Cross-Cutting Ideas for Computational Climate Science

This report presents results from the DOE-sponsored workshop titled, ``Advancing X-Cutting Ideas for Computational Climate Science Workshop,'' known as AXICCS, held on September 12--13, 2016 in Rockville, MD. The workshop brought together experts in climate science, computational climate science, computer science, and mathematics to discuss interesting but unsolved science questions regarding climate modeling and simulation, promoted collaboration among the diverse scientists in attendance, and brainstormed about possible tools and capabilities that could be developed to help address them. Emerged from discussions at the workshop were several research opportunities that the group felt could advance climate science significantly. These include (1) process-resolving models to provide insight into important processes and features of interest and inform the development of advanced physical parameterizations, (2) a community effort to develop and provide integrated model credibility, (3) including, organizing, and managing increasingly connected model components that increase model fidelity yet complexity, and (4) treating Earth system models as one interconnected organism without numerical or data based boundaries that limit interactions. The group also identified several cross-cutting advances in mathematics, computer science, and computational science that would be needed to enable one or more of these big ideas. It is critical to address the need for organized, verified, and optimized software, which enables the models to grow and continue to provide solutions in which the community can have confidence. Effectively utilizing the newest computer hardware enables simulation efficiency and the ability to handle output from increasingly complex and detailed models. This will be accomplished through hierarchical multiscale algorithms in tandem with new strategies for data handling, analysis, and storage. These big ideas and cross-cutting technologies for enabling breakthrough climate simulation advancements also need the "glue" of outreach and learning across the scientific domains to be successful. The workshop identified several strategies to allow productive, continuous engagement across those who have a broad knowledge of the various angles of the problem. Specific ideas to foster education and tools to make material progress were discussed. Examples include follow-on cross-cutting meetings that enable unstructured discussions of the types this workshop fostered. A concerted effort to recruit undergraduate and graduate students from all relevant domains and provide them experience, training, and networking across their immediate expertise is needed. This will broaden and expand their exposure to the future needs and solutions, and provide a pipeline of scientists with a diversity of knowledge and know-how. Providing real-world experience with subject matter experts from multiple angles may also motivate the students to attack these problems and even come up with the missing solutions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

The Institute for Sustained Performance, Energy, and Resilience Final Project Report

Over the course of the five years of the Scientific Discovery through Advanced Computation (SciDAC-3) program, computational scientists working on behalf of the Department of Energy's Office of Science (DOE SC) exploited a new generation of petascale computing resources to make previously inaccessible discoveries in a broad range of disciplines including physics, chemistry, and materials science. The computing systems underpinning this work increased in performance potential from tens to hundreds of PFlop/s, but in the process evolving significantly from architectures in 2011, when SciDAC-3 began. Although Moore's law continues unabated, the end of Dennard scaling has necessitated a fundamental shift in computer architecture focused on power efficiency. To that end, processors are increasingly varied as they strive to satisfy performance, productivity, reliability, and energy efficiency in the face of divergent computational requirements. The diversity among these machines presents a number of challenges to merely porting today's scientific applications, much less achieving good performance. Therefore, at the beginning of SciDAC-3, USC and its collaborators anticipated that both vastly increased scale (e.g., more chips, more cores per chip, wider SIMD) and heterogeneity would exacerbate performance optimization challenges while simultaneously promoting the issues of energy and heterogeneity will exacerbate performance optimization challenges while simultaneously promoting the issues of energy consumption and resilience to the forefront. To ensure that DOE's computational scientists could successfully exploit emerging high performance computing (HPC) systems, DOE SC’s Advanced Scientific Computing Research Program (ASCR) funded the SciDAC-3 Institute for Sustained Performance, Energy, and Resilience (SUPER). Led by USC, this was a broadly based project with expertise in compilers and system tools, performance engineering, energy management, and resilience. SUPER followed the successful model developed in the previous SciDAC-2 Performance Engineering Research Institute (PERI) of leveraging the research investments DOE and others have made and integrating the results to create new capabilities beyond the reach of any one group. To accomplish this, SUPER was organized into multi-institution teams conducting the research activities in performance portability, energy efficiency, exascale resilience, and overall optimization. SUPER researchers also collaborated with other SciDAC-3 institutes, 13 of the 19 Scientific Computation Application Partnerships (SAP), as well as the broader DOE computational sciences community. These collaborations both focused our research on the real challenges facing petascale scientific computing as well as ensured the broad and immediate impact of the results of our research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Cost Effective Polymer Solar Cells Research and Education

The technical or research objective of this project is to investigate and develop new polymers and polymer based optoelectronic devices for potentially cost effective (or cost competitive), durable, lightweight, flexible, and high efficiency solar energy conversion applications. The educational objective of this project includes training of future generation scientists, particularly young, under-represented minority scientists, working in the areas related to the emerging organic/polymer based solar energy technologies and related optoelectronic devices. Graduate and undergraduate students will be directly involved in scientific research addressing issues related to the development of polymer based solar cell technology.

14 SOLAR ENERGY↗
DOE OSTI2017

Bethe, Oppenheimer, Teller and the Fermi Award: Norris Bradbury Speaks

In 1956 the Enrico Fermi Presidential Award was established to recognize scientists, engineers, and science policymakers who gave unstintingly over their careers to advance energy science and technology. The first recipient was John von Neumann. .1 Among those scientists who were thought eligible for the award were Hans Bethe, J. Robert Oppenheimer, and Edward Teller. In 1959 Norris Bradbury was asked to comment on the relative merits of each these three men, whom he knew well from their affiliation with Los Alamos. Below is a reproduction of the letter Bradbury sent to Dr. Warren C. Johnson of the AEC’s General Advisory Committee(GAC) containing his evaluation of each man. The letter might surprise those not accustomed to Bradbury’s modus operandi of providing very detailed and forthright answers to the AEC. The letter, itself, was found in cache of old microfilm. Whether because of the age of the microfilm or the quality of the filming process, portions of the letter are not legible. Where empty brackets appear, the word or words could not be read or deduced. Words appearing in brackets are guesses that appear, from the image, to be what was written. These guesses, of course, are just that – guesses.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Student Research Awards - Sherwood Fusion Theory Conference

Student research awards were given for outstanding student presentations at the Annual International Sherwood Fusion Theory Conference, held May 1-3rd 2017 in Annapolis, MD. The goal of controlled thermonuclear fusion research is to develop a safe, environmentally benign, and essentially inexhaustible source of energy for the future. The Annual International Sherwood Fusion Theory Conference is organized for educational and scientific purposes in support of fusion energy and plasma physics research. Specifically, the objective of the Annual Conference shall be the communication of recent results in the physics of controlled fusion energy. This conference is conducted in accordance with the International Council of Scientific Unions guidelines on free circulation of scientists. Papers are solicited on the following topics for the International Sherwood Fusion Theory Conference: Plasma Properties, Equilibrium, Stability, and Transport; Physics of Plasma Edge and Divertor Region; Plasma Production and Heating; Computer Simulation of Plasmas. Student research awards at Sherwood serve several purposes. First, student research awards generally help recruit and retain top students in fusion energy sciences, because they highlight excellence in research and help to develop the CVs of young scientists. Second, the Sherwood Fusion Theory Conference has a long history of student research awards, and continuing this tradition helps to maintain the integrity and impact of past awards. Third, research awards in theory are especially important because they highlight not only individual students, but the entire theory field in fusion energy sciences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Advances in Cross-Cutting Ideas for Computational Climate Science

This report presents results from the DOE-sponsored workshop titled, Advancing X-Cutting Ideas for Computational Climate Science Workshop,'' known as AXICCS, held on September 12--13, 2016 in Rockville, MD. The workshop brought together experts in climate science, computational climate science, computer science, and mathematics to discuss interesting but unsolved science questions regarding climate modeling and simulation, promoted collaboration among the diverse scientists in attendance, and brainstormed about possible tools and capabilities that could be developed to help address them. Emerged from discussions at the workshop were several research opportunities that the group felt could advance climate science significantly. These include (1) process-resolving models to provide insight into important processes and features of interest and inform the development of advanced physical parameterizations, (2) a community effort to develop and provide integrated model credibility, (3) including, organizing, and managing increasingly connected model components that increase model fidelity yet complexity, and (4) treating Earth system models as one interconnected organism without numerical or data based boundaries that limit interactions. The group also identified several cross-cutting advances in mathematics, computer science, and computational science that would be needed to enable one or more of these big ideas. It is critical to address the need for organized, verified, and optimized software, which enables the models to grow and continue to provide solutions in which the community can have confidence. Effectively utilizing the newest computer hardware enables simulation efficiency and the ability to handle output from increasingly complex and detailed models. This will be accomplished through hierarchical multiscale algorithms in tandem with new strategies for data handling, analysis, and storage. These big ideas and cross-cutting technologies for enabling breakthrough climate simulation advancements also need the "glue" of outreach and learning across the scientific domains to be successful. The workshop identified several strategies to allow productive, continuous engagement across those who have a broad knowledge of the various angles of the problem. Specific ideas to foster education and tools to make material progress were discussed. Examples include follow-on cross-cutting meetings that enable unstructured discussions of the types this workshop fostered. A concerted effort to recruit undergraduate and graduate students from all relevant domains and provide them experience, training, and networking across their immediate expertise is needed. This will broaden and expand their exposure to the future needs and solutions, and provide a pipeline of scientists with a diversity of knowledge and know-how. Providing real-world experience with subject matter experts from multiple angles may also motivate the students to attack these problems and even come up with the missing solutions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Modeling human comprehension of data visualizations

This project was inspired by two needs. The first is a need for tools to help scientists and engineers to design effective data visualizations for communicating information, whether to the user of a system, an analyst who must make decisions based on complex data, or in the context of a technical report or publication. Most scientists and engineers are not trained in visualization design, and they could benefit from simple metrics to assess how well their visualization's design conveys the intended message. In other words, will the most important information draw the viewer's attention? The second is the need for cognition-based metrics for evaluating new types of visualizations created by researchers in the information visualization and visual analytics communities. Evaluating visualizations is difficult even for experts. However, all visualization methods and techniques are intended to exploit the properties of the human visual system to convey information efficiently to a viewer. Thus, developing evaluation methods that are rooted in the scientific knowledge of the human visual system could be a useful approach. In this project, we conducted fundamental research on how humans make sense of abstract data visualizations, and how this process is influenced by their goals and prior experience. We then used that research to develop a new model, the Data Visualization Saliency Model, that can make accurate predictions about which features in an abstract visualization will draw a viewer's attention. The model is an evaluation tool that can address both of the needs described above, supporting both visualization research and Sandia mission needs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

2017 Gordon Conference on Superconductivity

The DOE award was for a 2017 Gordon Research conference on Superconductivity (GRC). The objective of GRC is to interchange the information about the latest theoretical and experimental developments in the area of superconductivity and to select most perspective directions for future research in this area.The goal of the Gordon Conference on Superconductivity is to present and discuss the latest results in the field of modern superconductivity, discuss new ideas and new directions of research in the area. It is a long-standing tradition of the Gordon conference on Superconductivity that the vast majority of participants are junior scientists. Funding for the conference would primarily be used to support junior researchers, particularly from under-represented groups. We had more 10 female speakers, some of them junior researchers, and some funding was used to support these speakers. The conference was held together with Gordon Research Seminar on Superconductivity, where almost all speakers and participants were junior scientists.

36 MATERIALS SCIENCE↗
DOE OSTI2017

SciDAC GSEP: Gyrokinetic Simulation of Energetic Particle Turbulence and Transport

Energetic particle (EP) confinement is a key physics issue for burning plasma experiment ITER, the crucial next step in the quest for clean and abundant energy, since ignition relies on self-heating by energetic fusion products (α-particles). Due to the strong coupling of EP with burning thermal plasmas, plasma confinement property in the ignition regime is one of the most uncertain factors when extrapolating from existing fusion devices to the ITER tokamak. EP population in current tokamaks are mostly produced by auxiliary heating such as neutral beam injection (NBI) and radio frequency (RF) heating. Remarkable progress in developing comprehensive EP simulation codes and understanding basic EP physics has been made by two concurrent SciDAC EP projects GSEP funded by the Department of Energy (DOE) Office of Fusion Energy Science (OFES), which have successfully established gyrokinetic turbulence simulation as a necessary paradigm shift for studying the EP confinement in burning plasmas. Verification and validation have rapidly advanced through close collaborations between simulation, theory, and experiment. Furthermore, productive collaborations with computational scientists have enabled EP simulation codes to effectively utilize current petascale computers and emerging exascale computers. We review here key physics progress in the GSEP projects regarding verification and validation of gyrokinetic simulations, nonlinear EP physics, EP coupling with thermal plasmas, and reduced EP transport models. Advances in high performance computing through collaborations with computational scientists that enable these large scale electromagnetic simulations are also highlighted. These results have been widely disseminated in numerous peer-reviewed publications including many Phys. Rev. Lett. papers and many invited presentations at prominent fusion conferences such as the biennial International Atomic Energy Agency (IAEA) Fusion Energy Conference and the annual meeting of the American Physics Society, Division of Plasma Physics (APS-DPP).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

ARM Lead Mentor Selection Process

The Atmospheric Radiation Measurement (ARM) Program was created in 1989 with funding from the U.S. Department of Energy (DOE) to develop several highly instrumented ground stations to study cloud-formation processes and their influence on radiative transfer. This scientific infrastructure provides for fixed sites, mobile facilities, an aerial facility, and a data archive available for use by scientists worldwide through the ARM Climate Research Facility—a scientific user facility. The ARM Climate Research Facility currently operates more than 300 instrument systems that provide ground-based observations of the atmospheric column. To keep ARM at the forefront of climate observations, the ARM infrastructure depends heavily on instrument scientists and engineers, known as Mentors. Mentors must have an excellent understanding of instrumentation theory and operation for their instrument areas and have comprehensive knowledge of critical scale-dependent atmospheric processes. They must also possess the technical and analytical skills to develop new data retrievals that provide innovative approaches for creating research-quality data sets. The ARM Facility seeks the best overall qualified candidate, or team when appropriate, that can fulfill Mentor requirements in a timely manner. The roles and responsibilities of the ARM Instrument Operations Manager are provided in Appendix A. The key role and responsibilities and detailed responsibilities of ARM Lead Mentors are provided in Appendix B and Appendix C, respectively.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

2017 LLNL Nuclear Forensics Summer Internship Program

The Lawrence Livermore National Laboratory (LLNL) Nuclear Forensics Summer Internship Program (NFSIP) is designed to give graduate students an opportunity to come to LLNL for 8-10 weeks of hands-on research. Students conduct research under the supervision of a staff scientist, attend a weekly lecture series, interact with other students, and present their work in poster format at the end of the program. Students can also meet staff scientists one-on-one, participate in LLNL facility tours (e.g., the National Ignition Facility and Center for Accelerator Mass Spectrometry), and gain a better understanding of the various science programs at LLNL.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2018

Final Technique Report of SMIRTP

Positron emission tomography (PET) imaging agents play significantly roles in detection and management of diseases. There are urgent needs to increase output and translate probes more rapidly for clinical use. Moreover, there is a crucial lack of trained radiochemists and nuclear medicine physician scientists to meet the increasing demand of developing novel PET imaging probes for clinical use. With strong support and commitment from Office of Science, Department of Energy, coupled with an expanding interest in the benefits of molecular and biomedical imaging, Stanford Molecular Imaging Research and Training Program (SMIRT) has advanced generalizable strategies to develop PET agents and multimodality radiotracers that can target most cell surface receptors. These radioactive imaging agents have been based on novel protein scaffolds such as knottins and Affibodies, and newly developed gold nanoparticles and organic nanoparticles. The projects yielded several new classes of knottin-based imaging probes that target α v b 6 , α v b 3 , EGFR, melanin, etc. as single or multimodal imaging agents. More importantly, the projects firmly established the development of knottins based PET probes as a generalizable approach for many tumor targets. Three novel PET probes have been successfully developed from research lab and translated into pilot clinical patient imaging studies during the course of the funding period. We also increased the number of trained radiochemists/nuclear medicine physician-scientists and provided them with comprehensive training regarding probe development and the clinical translational process. The research opportunities of this SMIRT engaged trainees in cutting-edge projects with experienced mentors and improve cross-training between radiochemists and nuclear medicine physicians. The training enabled an overall understanding of the complete probe development and clinical translation process, and encouraged trainees to pursue rewarding careers in radionuclide based imaging.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Integrating Distributed-Memory Machine Learning into Large-Scale HPC Simulations

Lawrence Livermore National Laboratory (LLNL) is a national lab based in Livermore, California. It was established in 1952 to meet increasing national security needs. They specialize in earth and atmospheric science, bioscience and bioengineering, lasers and optical science and technology, advanced materials and manufacturing, high-energy-density science, nuclear, chemical, and isotopic science and technology, and HPC, simulation and data science ((cor, 2018)). LLNL is also home to a number of large Linux clusters and supercomputers which are used to support research in their areas of specialization (mac, 2018). One purpose of the LLNL supercomputers is to run highly detailed and accurate physics simulations. These simulations allow scientists to get data on experiments that would be too expensive, difficult, or dangerous to perform in reality. With the help of simulations scientists at LLNL are able to study processes in more depth than they would be able to otherwise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

It Takes a Village: Documenting the Contributions of Non-Scientific Staff to Scientific Research [Slides]

Science, especially large-scale basic research, is a collaborative endeavor, often drawing on the skills of people from a wide variety of disciplines. These people include not just scientists, but also administrators, engineers, and many others. Fermilab, a Department of Energy National Laboratory and the United States’ premier particle physics laboratory, exemplifies this kind of research; many of its high-energy physics experiments involve hundreds of collaborators from all over the world. The Fermilab Archives seeks to document the history of the lab and the unique scientific research its staff and visitors perform. Adequately documenting the lab’s work often requires us to go far beyond things like the writings and correspondence of scientists to also capture the administrative and social histories of the experiments and the context in which they were performed. At Fermilab, we have sought to capture these elements of the lab’s activities through an oral history program that focuses on support staff as well as physicists and collection development choices that recognize the importance of records documenting the cultural life of the lab. These materials are not merely supplementary, but rather essential documentation of the many types of labor that go into the planning and execution of an experiment or the construction of an accelerator and the context in which this work is performed. Any picture of these experiments and accelerators that did not include this type of information would be incomplete. While the importance and richness of this material is especially pronounced at Fermilab due to the massive size of its experiments and accelerator facilities and its vibrant cultural life, the fruitfulness of these collecting efforts at Fermilab suggests that other archives documenting modern STEM research should also make sure the contributions of non-technical and non-scientific staff are preserved and that researchers interested in this subject should not neglect such sources.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2018

Crossroads Workflows

The Department of Energy (DOE) compute facilities operate as resources for the National Nuclear Security Administration (NNSA) and Office of Science. In this document we describe a subset of scientific work flows which are run on current platforms. There is significant commonality to how Los Alamos National Laboratory (LANL), Sandia National Laboratory (SNL), Lawrence Liver- more National Laboratory (LLNL) and the National Energy Research Scientific Computing Center (NERSC) operate and conduct scienti c inquiry with supercomputers. In addition to presenting the commonality between the sites, we believe that opportunities exist to significantly optimize the operation of our facilities and more rapidly advance our scientific goals. In describing how our scientific work flows move from inception to realization we believe that we can enable significant improvements in how computer architectures support real scientific work flows. Briefly, in order for a team of scientists to access the large supercomputers at these facilities, the team must be granted an allocation. Allocations last for a fixed amount of time (usually 6 or 12 months), and a large number of teams will have overlapping allocations ensuring that a large amount of work is available in the scheduling queue. During the allocation, the scientists will construct work flows as described in this document. Many simultaneous allocations may use identical work flows with different data and scientific goals.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Changes in Interfacial Tension with Time in Two-Liquid-Phase Systems

Interfacial tension (IFT) is a thermodynamic property of the interface between two immiscible fluids. This property has been identified as an important factor in an advanced solvent extraction system because it correlates with settling time and miscibility. The IFT in a variety of two phase systems has been partially characterized by Los Alamos National Laboratory (LANL) scientists. Information about the change in IFT is gathered in this study to more fully characterize these two-phase systems. Metal loaded aqueous solutions are of particular interest, as they simulate a solvent extraction system. Based in part on this body of research, LANL scientists will select the appropriate organic solvent and aqueous pH to develop an advanced solvent extraction system which will remove heavy metals from acidic solutions. Previous studies show that the factor which has the greatest effect on discrete IFT measurements is the ratio of aqueous density to organic density1. It is expected that this density ratio will play an important role in time-dependent IFT measurements as well. The two phases will be brought into equilibrium before beginning the tests, so it is also expected that IFT will not drastically change over a two hour time period.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

High-Speed Shocks Induce a Phase Change in Calcium Fluoride Crystals

Placing a crystal under extreme pressure can sometimes change its structure from one form, or phase, to another. Determining exactly how crystals change phase under compression is an important area of materials physics research. The availability of x-ray diffraction at synchrotron facilities has allowed scientists to observe compression-driven phase changes in unprecedented detail. Most of the research in this field has focused on pressure-induced phase changes using slow (static) compression on the minute timescale. Now, utilizing x-ray diffraction at the APS, a multi-institution research team led by scientists at Sandia National Laboratories has observed, over nanosecond timescales, microstructural phase changes within a two-element (calcium fluoride) crystal subjected to extreme pressures. The high pressures were achieved both through high-velocity instantaneous shock compression and by statically squeezing the samples. The researchers expect that their real-time observations of phase transitions within calcium fluoride will provide a template for the phase transitions of similarly-structured compounds. More generally, it is anticipated that the experimental methods and results of this study will lead to improved modeling of phase transitions over nanosecond timescales, within a wide range of complex materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The International Science and Technology Center: Product of the Past or Prototype for the Future?

The International Science and Technology Center (ISTC) – originally formed in the early 1990s to address the potential issue of “brain drain” from underemployed and underpaid nuclear weapons scientists, engineers, and technicians in the former Soviet Union – still exists to this day. Through more than two decades of changing circumstances and worldviews, the ISTC has had to reorganize, move countries, streamline its internal processes, and broaden its scope of work in an attempt to remain a relevant and useful tool for international science cooperation in the 21st century. Critics see it as a product of the past in a modern world that no longer requires the redirection of former Soviet scientists, while proponents argue that the established networks and trust from the international community that the ISTC has developed throughout its history make it a critical and useful tool for current and future science cooperation and threat reduction. Through historical and budget analysis, this paper hopes to answer the following questions: (1) how has the ISTC evolved throughout its history to become what it considers to be a useful tool for the future of science cooperation and threat reduction, and (2) if the ISTC still serves a purpose, what is that purpose, and how can they continue to adapt and evolve to better serve that purpose?

99 GENERAL AND MISCELLANEOUS↗