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DOE OSTI2017

Basic Research Needs for Catalysis Science

Catalysis is the core of modern chemical conversions—the production processes for the vast majority of our fuels and chemicals use catalysts. Solid and molecular catalysts increase chemical transformation rates (reactivity) by lowering energy barriers for chemical reactions and can increase the yield of desired products (selectivity) by controlling the relative rates of competing reactions. High catalytic reactivity and selectivity reduce the required energy input, the number of process steps, and unwanted byproducts in the overall catalytic conversion. New catalysts will enable more efficient chemical transformations of raw materials and interconversion of the energy stored in chemical bonds with thermal and electrical energy. Advancing our understanding of and ability to control catalyzed reactions is essential to ensure the long-term economic viability of the energy and chemical industries. Over the past decade, advances in the characterization of working catalysts, theory and computation, and high-precision chemical and materials synthesis have enabled impressive progress in catalysis science. This progress has provided detailed insight into how reactions occur and has led to increased appreciation of the intrinsic complexity of catalytic processes. Understanding this complexity has further enabled advances in areas as diverse as high-temperature transformation of hydrocarbons, low-temperature conversion of highly functionalized bio-derived compounds, highly selective synthesis of complex molecules, and improved electrochemical processes. By integrating the knowledge gained from studies of homogeneous, heterogeneous, and biological catalysts, we are beginning to understand and take advantage of the remarkably diverse capabilities of catalysts based on multifunctional molecular complexes, functionalized porous materials, and stabilized nanostructures and single atoms. A Basic Research Needs workshop held in May 2017 identified five Priority Research Directions that address complexity in catalysis science. This emerging and transformative approach will lead to catalysts with unprecedented reactivity and selectivity for use in critical energy and chemical technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Science Case for a Wide Field-of-View Very-High-Energy Gamma-ray Observatory in the Southern Hemisphere

This white paper outlines the wide science program that would be enabled by the construction of a next-generation gamma-ray observatory using ground-level particle detectors in the Southern Hemisphere: the Southern Gamma-ray Survey Observatory (SGSO). This science case rests on four main pillars: unveiling galactic and extragalactic particle accelerators, monitoring the transient sky at very high energies, probing particle physics beyond the Standard Model, and the characterization of the cosmic ray flux. Several currently ongoing efforts to advance the technical performance of such an observatory will briefly be discussed in Section 8. However, the focus of this document will be on the broad spectrum of astrophysical questions SGSO will address, rather than the details of the technical implementation of a detector. To assess the potential to specific astrophysical applications, a “straw man” detector design is used. This design provides an increase in effective area, number of channels, and a lower energy threshold compared to existing observatories such as the HAWC gamma-ray observatory. Intrinsic figures of merit that quantify the potential performance of SGSO (like angular resolution and background rates) are based on the demonstrated performance of HAWC. Details on this design and its performance are given in Section 3. This approach is chosen as a balance to obtain both an ambitious and feasible performance, suitable to a wide range of applications, while keeping the assumptions about the technical implementation to a minimum. It is foreseen that some applications could benefit from enhanced performance over the straw man design in certain energy ranges; the feasibility and need of reaching enhanced performance will be discussed case by case. The outcome of the studies presented in this document will give an overview of the scientific potential of a next-generation gamma-ray observatory in the southern hemisphere and provide guidance to the finalization of the design of such an observatory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

The Diverse Science Return from a Wide-Area Survey of the Galactic Plane

The overwhelming majority of objects visible to LSST lie within the Galactic Plane. Though many previous surveys have avoided this region for fear of stellar crowding, LSST’s spatial resolution combined with its state-of-the-art Difference Image Analysis mean that it can conduct a high cadence survey of most of the Galaxy for the first time. Here we outline the many areas of science that would greatly benefit from an LSST survey that included the Galactic Plane, Magellanic Clouds and Bulge at a cadence of 2–3 d. Particular highlights include measuring the mass spectrum of black holes, and mapping the population of exoplanets in the Galaxy in relation to variations in star forming environments. But the same survey data will provide a goldmine for a wide range of science, and we explore possible survey strategies which maximize the scientific return for a number of fields including young stellar objects, cataclysmic variables and Neptune Trojans.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Data and Models: A Framework for Advancing AI in Science

On June 5, 2019, the Office of Science (SC) organized a one-day roundtable to focus on enhancing access to high-quality and fully traceable research data, models, and computing resources to increase the value of such resources for artificial intelligence (AI) research and development and the SC mission.1 In this report, we consider AI to be inclusive of, for example, machine learning (ML), deep learning (DL), neural networks (NN), computer vision, and natural language processing (NLP). We consider “data for AI” to mean the digital artifacts used to generate AI models and/or employed in combination with AI models during inference. In part, this roundtable was motivated by the recognition that a large portion of science data currently are not well suited for AI.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

In-Situ Inference: Bringing Advanced Data Science Into Exascale Simulations

As simulations generate ever-increasing amounts of data, there are correspondingly richer opportunities for analysis and scientific discovery - discoveries that will be missed if most of the data must be discarded before it is analyzed. Because future exascale architectures will be increasingly storage-limited, it will not be possible to save the vast majority of simulation data for later analysis, requiring analysis to occur “in-situ” within the simulation. However, existing in-situ data analysis frameworks provide little or no support for one of the most sophisticated forms of data science: probabilistic statistical modeling or uncertainty quantification (UQ), and the accompanying challenge of inference - fitting those statistical models to massive simulation output. Our goal is to develop the fundamental statistical algorithms and computer science needed to perform statistical inference in-situ (in HPC simulations) to the full stream of data those simulations generate.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

SRF Cavity R&D - Enabling New Frontiers in High Energy Physics and Quantum Science

Advances in SRF research at Fermilab have potential for impact in a wide variety of scientific fields: High energy physics (e.g. PIP-II, proposed colliders), basic energy sciences (e.g. LCLS-II, LCLS-II HE), nuclear physics (e.g. proposed MaRIE, EIC), Quantum Science (see quantum lab for details), dark matter searches (e.g. ADMX g-2), and industrial particle accelerators for wastewater treatment, cancer treatment, isotope production, and more.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

5G Enabled Energy Innovation: Advanced Wireless Networks for Science (Workshop Report)

Rapidly expanding, new telecommunications infrastructure based on 5G technologies will disrupt and transform how we design, build, operate, and optimize scientific infrastructure and the experiments and services enabled by that infrastructure, from continental-scale sensor networks to centralized scientific user facilities, from intelligent Internet of Things devices to supercomputers. Concurrently, 5G will introduce, or exacerbate, challenges related to protecting infrastructure and associated scientific data as well as to fully leveraging opportunities related to expanded infrastructure scale and complexity. The U.S. Department of Energy (DOE) Office of Science operates scientific infrastructure, supporting some of the nation’s most advanced intellectual discoveries, spanning the country and including 30 world-class user facilities from supercomputers to accelerators. Along with field experiments and remote observatories, every aspect of DOE’s scientific enterprise will be affected by 5G, which amounts to a complete renovation of the underpinnings of the nation’s information infrastructure. In this report we explore the scientific opportunities and new research challenges associated with 5G, ranging from scalability to heterogeneity to cybersecurity. The rapid commercial deployment of 5G opens the opportunity to rethink and reinvent DOE’s scientific infrastructure and experimentation, from intelligent sensor networks at unprecedented scales to a digital continuum of cyberinfrastructure spanning low-power sensors, high-performance computing embedded within and at the edge of the network, and DOE’s large-scale user instrument and computing facilities. New programming paradigms, workflow and data frameworks, and AI-based system design, operation, and autonomous adaptation and optimization will be necessary in order to exploit these new opportunities. Field deployments and centralized scientific instruments can also be revolutionized, moving (without traditional performance penalties) from wired to wireless connectivity for data and control systems, improving flexibility, and opening new sensing modalities, including the use of the 5G electromagnetic spectrum itself as an environmental probe. For DOE science, in contrast to commercial 5G applications and settings, devices will be deployed in extreme environments such as cryogenically cooled instrument control systems and in remote settings with harsh conditions, requiring the design of new materials for RF communication and edge processing to operate in these regimes. Concurrently, 5G infrastructure comprises both hardware and sophisticated software systems - currently closed and proprietary. The cybersecurity challenges to 5G-empowered reinvention mirror the complexity and variety of new 5G features, from virtualization to private network slices to ubiquitous access. Research is also needed in order to accelerate the development of secure and open 5G software infrastructure, reducing reliance on hardware and software produced outside the United States and providing the transparency and rigorous evaluation and testing afforded through open software. Twelve broad research thrusts are laid out in four chapters, with a companion fifth chapter (and three additional research thrusts) underscoring the needs and opportunities for an aggressive testbed program co-designed by networking experts and scientists involved in the 15 research thrusts. The urgency of undertaking this research is fueled by a global, accelerating deployment of new telecommunications infrastructure that is designed for entertainment and commercial applications - barely scratching the surface of what 5G can do to extend U.S. leadership in scientific discovery.

42 ENGINEERING↗

DOE OSTI2020

5G Enabled Energy Innovation: Advanced Wireless Networks for Science

Digital wireless communication has become a foundational technology for the nation. The U.S. Department of Energy’s Office of Science (DOE-SC) is the Nation’s largest supporter of basic research in the physical sciences discovering new materials, designing advanced microelectronics, and understanding the physics of radio frequency signaling. The expanding national rollout of a new fifth-generation (5G) mobile network, coupled with the torrent of scientific data generated by next-generation devices such as battery-powered Internet of Things (IoT) sensors, has created an urgent need to enhance cutting-edge wireless technology. Breakthroughs in the deployment, integration, security, and operational range of wireless networking can provide new scientific capabilities for the next decade - from autonomous mobile instruments for scientific user facilities to intelligent sensors networks distributed over thousands of kilometers to study environmental processes. To realize this promise, however, we must continue to drive innovations in computing, artificial intelligence (AI), advanced materials, high-speed networking, and microelectronics. In March 2020, the DOE-SC convened a workshop to identify the potential opportunities and explore the scientific challenges of advanced wireless technologies.

42 ENGINEERING↗

DOE OSTI2016

Report of the Basic Energy Sciences Workshop on the Future of Electron Sources, September 8-9, 2016

Electron sources represent an enabling technology for all cutting-edge applications of electron accelerators, two of the most notable ones being the X-ray free electron laser (FEL) and the electron microscope. FELs were enabled by the development of high-brightness electron sources, and they have changed the paradigm for a broad spectrum of scientific research. Electron microscopes have achieved sub-Å spatial resolution through the introduction of a cold field-emitter and aberration correction optics. Further development of these tools to atomic spatial and temporal resolutions is needed to advance atomic and molecular sciences to new levels of precision. Though the field of electron sources is quite mature, both revolutionary and evolutionary advances in electron sources are needed. On September 8-9, 2016, BES sponsored a Workshop on the Future of the Electron Source at SLAC National Accelerator Laboratory. The goal of the workshop was to define the electron source requirements for future XFELs, UED and UEM, and to identify future research and development (R&D) opportunities. More than sixty participants from U.S. national laboratories, academia, and international institutions attended the workshop. The workshop started with four plenary talks covering the status of electron sources, and highlighting the most urgent needs of future X-ray and electron scattering facilities. The talks made it evident that significant progress in electron sources will not only maximize the impact of current facilities, but also enable novel capabilities that can help maintain the U.S. leadership in X-ray and electron-based scattering instrumentation. Four breakout panels addressed the major technical areas of electron sources: (1) science and technology of electron generation, (2) continuous wave (CW) electron sources, (3) pulsed electron sources, and (4) exotic electron sources. Prior to the workshop, the panel co-chairs polled the panelists and other experts in the field and invited them to make recommendations on the most promising ways to advance the field of electron sources. During the workshop, each panel reviewed the proposals and novel ideas submitted. These summaries of the discussions on scientific needs and instrument requirements and their recommendations form the basis of this report.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

Report of the Basic Energy Sciences Roundtable on Chemical Upcycling of Polymers

Plastics are ubiquitous in modern life. They are primarily made from synthetic carbon-based polymers— organic macromolecules made up of many repeating subunits called monomers—and are designed to be durable and resistant to degradation. Global plastics production has reached a rate of more than 400 million metric tons (MTs) per year, with more than 8 billion MTs produced in the past 50 years. Average production has increased by 36% in the past decade and is projected to grow to 700 million MTs in 2030—about 80 kg of plastics produced for every human on earth. Globally, 20% of discarded plastics are recycled (<10% in the United States), primarily using mechanical processes, and about 25% are incinerated for energy recovery. More than half are deposited into landfills or released into the environment. Thus, discarded plastics pose a long-term environmental challenge: For example, at the current rate of plastics production and disposal, the mass of plastics in the ocean is predicted to exceed the mass of fish by 2050. Current approaches to reducing unwanted plastics are insufficient to address the growing accumulation of discarded plastics. Although incineration eliminates unwanted plastics and recovers some of the energy used to make them, it uses up the potential resource and creates unwanted byproducts. Mechanical recycling—which involves shredding, heating, and remolding of the plastics—is more efficient than making them from petroleum products, using less than half as much energy to generate new plastics. However, mechanical recycling generally degrades, or downcycles, the polymers. Chemical recycling involves deconstruction of polymers by chemical processes to monomers for conversion back into polymers or to molecular intermediates that can be used as fuel or feedstock by the chemical industry. However, present methods (e.g., pyrolysis—high-temperature decomposition in the absence of oxygen), are energy-intensive and require further processing to make products. Chemical upcycling of polymers—the process of selectively converting discarded plastics into chemicals, fuels, or materials with higher value—holds the promise of changing the paradigm for discarded plastic from waste to valued resource. A significant opportunity exists for fundamental research to provide the foundational knowledge required to move toward a circular lifecycle for plastics, in which the chemical constituents of plastics are reformed into polymers or repurposed to give them another life. To identify the fundamental challenges and research opportunities that could accelerate the transformation of discarded plastics to higher-value fuels, chemicals, and materials, the US Department of Energy, Office of Science, Office of Basic Energy Sciences sponsored a Roundtable on Chemical Upcycling of Polymers, which was held near Washington, DC, on April 30–May 1, 2019. This roundtable identified four Priority Research Opportunities to address the complex chemical transformations and physical processes underlying the upcycling of discarded plastics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Energy Sciences Network (ESnet): Nuclear Physics Network Requirements Review Report

In May 2019, ESnet and the Office of Nuclear Physics (NP) of the DOE Office of Science organized an ESnet requirements review of NP-supported activities. Preparation for this event included identification of key stakeholders to the process: program and facility management, research groups, technology providers, and a number of external observers. These individuals were asked to prepare formal case study documents about their relationship to the NP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward. A series of pre-planning meetings better prepared case study authors for this task and facilitated a smooth transition to the in-person review.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Quantum Computing for Theoretical Nuclear Physics, A White Paper prepared for the U.S. Department of Energy, Office of Science, Office of Nuclear Physics

Tremendous excitement exists among quantum computing enthusiasts as we witness the rapid evolution of quantum computing devices toward early practical implementation. Importantly, algorithm developments suggest that qubit devices have the potential to solve quantum many-body and quantum field theory problems of relevance to various research directions within the Department of Energy Office of Science and National Science Foundation. While exascale platforms represent the current horizon of excellence in computing, quantum computing provides the technology that lies beyond this horizon and opens the door to new vistas of theoretical endeavor. During a recent workshop at the Institute for Nuclear Theory, a group of 39 scientists from academia, government, national laboratories, and industry gathered to discuss the future of quantum computing for nuclear physics. Researchers described the basic scientific challenges in quantum chromodynamics and quantum many-body problems that could be addressed utilizing the power of quantum computing in the future. The group also discussed mechanisms for developing quantum-computing algorithms specifically for nuclear physics applications. This White Paper provides a synopsis of the workshop discussions, and suggests possible activities that might be supported as part of a vibrant pilot program of nuclear physics research in this area.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

LCLS-II High Energy (LCLS-II-HE): A transformative X-ray laser for science

LCLS-II-HE at SLAC will be a transformative X-ray tool for the scientific mission of DOE Basic Energy Sciences (BES) and for the nation. It represents the vital next step in the ongoing revolution in X-ray lasers, triggered by the world’s first demonstration of a hard X-ray free-electron laser (XFEL) by LCLS in 2009. Its capability moves far beyond the present generation of XFELs and the ultimate potential of storage rings, firmly maintaining the U.S. as the international leader in the science enabled by X-ray sources. The unmatched performance of this facility will serve the needs of a broad scientific user community focused on some of the most critical challenges facing our society, while providing extraordinary potential for scientific discovery and attracting the best and brightest scientific talent.

42 ENGINEERING↗

DOE OSTI2020

US Department of Energy, Office of Science High Performance Computing Facility Operational Assessment 2019 Oak Ridge Leadership Computing Facility

Oak Ridge National Laboratory's (ORNL's) Leadership Computing Facility (OLCF) continues to surpass its operational target goals: supporting users; delivering fast, reliable computational ecosystems; creating innovative solutions for high performance computing (HPC) needs; and managing risks, safety, and security associated with operating some of the most powerful computers in the world. The results can be seen in the cutting-edge science conducted by users and the praise from the research community. Calendar year (CY) 2019 was a big year as OLCF staff ran five world-class resources (the leadershipclass computers Titan and Summit, the large analysis cluster called Eos, and the massive parallel filesystems called Atlas and Alpine)) and also began power and cooling upgrades for a 2021 exascale system called Frontier. While continuing exceptional operation of Titan, Eos, and Rhea, the OLCF released the Summit supercomputer for production on January 1, 2019. Summit debuted as the most capable and efficient system in its class and has been recognized as the most powerful system in the world for its performance on both the high performance linpack (HPL) and conjugate gradient (HPCG) benchmark applications since June 2018 according to TOP500. Summit represents the culmination of a multiyear effort between the OLCF, IBM, NVIDIA, and Mellanox to deliver a system that is unmatched for modeling, simulation, data analysis, and learning. To hit the ground running with science-ready applications on day one, application teams worked closely with the OLCF through the Center for Accelerated Application Readiness (CAAR) program for years in advance of the Summit deployment. CY 2019 was filled with outstanding results and accomplishments: a very high rating from users on overall satisfaction for the sixth year in a row; a tremendous amount of core-hours delivered to researchers from two leadership-class systems; and success in delivering on the allocation split of roughly 60%, 30%, and 10% of core-hours offered for the Innovative and Novel Computational Impact on Theory and Experiment (INCITE), Advanced Scientific Computing Research Leadership Computing Challenge (ALCC), and Director's Discretionary (DD) programs, respectively (see Operational Performance section). These accomplishments, coupled with the high utilization rates (overall and capability usage), represent the fulfillment of the promise of both leadership-class machines: efficient facilitation of leadership-class computational applications. Table ES.1 presents a summary of the 2019 OLCF metric targets and the associated results. More information can be found in the Operational Performance section for each OLCF resource. The scientific accomplishments of OLCF users are a strong indication of long-term operational success, with publications this year in such notable journals and publications as Nature, Nature Physics, Nature Plants, Physical Review X, Journal of the American Physical Society, Cell, Nano Letters, and Trends in Biotechnology. Crucial domain-specific discoveries facilitated by resources at the OLCF are described in the High Performance Computing Facility Operational Assessment 2019 Oak Ridge Leadership Computing Facility (OAR) Strategic Results section. For example, researchers used Summit to pinpoint and understand the production of proteins from genetic information, including mutations and the functional expression of disease (Section 8.2).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Science Resource Office Peer Review and Metrics Factsheet [Slides]

The Science Resource Office-Peer Review and Metrics (SRO-PRM) Team hosts and maintains LANL's central repository for Science, Technology, and Engineering (STE) data. The Team tracks, integrates, analyzes, and reports qualitative and quantitative data measuring performance, quality, impact, and productivity. These metrics are indicators of the effectiveness and impact of STE efforts.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2020

2021 Stewardship Science Academic Programs Annual

I am a staff scientist at Sandia National Laboratories (SNL). I work on multiple fundamental-science projects and lead modeling/data-analysis for the stellar opacity experiments. I also work with theorists to refine plasma material-property calculations to make NNSA simulations more predictable. These are challenging and important problems for national security. In fact, our experiments raised questions about “opacity”, the property of matter that controls energy transport inside stars. This work was published by Nature due to its serious implication over broad applications, and our team received NNSA Defense Program Award of Excellence, both in 2015. Work at SNL is collegial and full of learning through interactions with the world’s finest experimentalists and theorists. When I started my Ph.D. program, working at a national lab was a dream position. Today, I collaborate with top scientists to solve mission-critical problems. The Stewardship Science Academic Programs (SSAP) and National Laser Users’ Facility (NLUF) played a vital role in the efficient learning and seamless transition to SNL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Analysis and Experiment of Management Sciences Inc.'s Arc Fault Protection Connectors

The photovoltaics industry is in dire need of a cheap, robust, reliable arc fault detector that is sensitive enough to detect arc faults before they can develop into a fire while robust enough to noise to limit unwanted tripping. Management Sciences has developed an arc fault detector that is housed in a standard PV connector, which will disconnect the PV array when it detects the surge current from an arc fault. Sandia National Labs, an industry leader in the detection, characterization, and mitigation of arc faults in PV arrays, will work with Management Sciences to characterize, demonstrate, and develop their arc fault detection/connector technology.

14 SOLAR ENERGY↗

DOE OSTI2021

White paper on NIF Discovery Science and frontier regimes of HEDP

Over the past two decades, experimental capabilities at high energy density (HED) facilities such as the National Ignition Facility (NIF), Omega, and Omega EP lasers, and the Z pulsed power facility are able to make precision measurements of fundamental quantities such as equations of state (EOS), material phase, opacities, and ionization levels Z. Flow based quantities are also being studied, such as hydrodynamic instabilities, evolution into turbulence, turbulent dynamo magnetic field amplification, magnetic reconnection; plasma instabilities, plasma wakefield particle acceleration; and relativistic plasma phenomena, such as (e + ,e - ) pair creation. Experimental regimes can be created that reproduce conditions relevant to planetary and exoplanet interiors, stellar interiors, the interiors of brown dwarfs, and the envelope conditions of white dwarf stars. Diagnostic techniques have been developed hand in hand with these new experimental regimes that can be accessed. In this white paper, a brief summary of key experimental achievements from the NIF Discovery Science (basic science) program will be presented; followed by a discussion of current challenges, needs, and potential paths forward.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗