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DOE OSTI2024

Benchmarking highly entangled states on a 60-atom analogue quantum simulator

Abstract Quantum systems have entered a competitive regime in which classical computers must make approximations to represent highly entangled quantum states 1,2 . However, in this beyond-classically-exact regime, fidelity comparisons between quantum and classical systems have so far been limited to digital quantum devices 2–5 , and it remains unsolved how to estimate the actual entanglement content of experiments 6 . Here, we perform fidelity benchmarking and mixed-state entanglement estimation with a 60-atom analogue Rydberg quantum simulator, reaching a high-entanglement entropy regime in which exact classical simulation becomes impractical. Our benchmarking protocol involves extrapolation from comparisons against an approximate classical algorithm, introduced here, with varying entanglement limits. We then develop and demonstrate an estimator of the experimental mixed-state entanglement 6 , finding our experiment is competitive with state-of-the-art digital quantum devices performing random circuit evolution 2–5 . Finally, we compare the experimental fidelity against that achieved by various approximate classical algorithms, and find that only the algorithm we introduce is able to keep pace with the experiment on the classical hardware we use. Our results enable a new model for evaluating the ability of both analogue and digital quantum devices to generate entanglement in the beyond-classically-exact regime, and highlight the evolving divide between quantum and classical systems.

Science & Technology - Other Topics↗

DOE OSTI2018

Investigation of cadmium telluride grown by molecular-beam epitaxy using micro-Raman spectroscopy below and above the laser damage threshold

The effects of visible laser light on cadmium telluride (CdTe), grown by molecular beam epitaxy, are studied at low (48 μ W/ μ m 2 ) and high (480 μ W/ μ m 2 ) laser power densities using micro-Raman spectroscopy. The Raman spectrum of CdTe shows no notable change at low power density ~48 μ W/ μ m 2 for prolonged laser exposure. At higher power density ~480 μ W/ μ m 2 , the Raman spectrum is significantly changed and strong Te-related peaks appear in the spectrum, even for short laser exposure times suggesting that photo-induced Te enrichment happens at the CdTe surface at high laser power density. The temperature rise is estimated from observed shifts in the Te and CdTe optical phonon peaks and modeled using finite-element simulations. At laser power 480 μ W/ μ m 2 , the CdTe exhibits a rise of ~44 °C above room temperature while the observed change in Te temperature is significantly higher, ~179 °C. Furthermore, the approach illustrates steps needed to establish the laser damage threshold for CdTe.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Assessing National Employment Impacts of Investment in Residential and Commercial Sector Energy Efficiency: Review and Example Analysis

Energy efficiency is a key solution to concerns regarding future energy supply, energy security, and the harmful long-term effects of climate change. In addition to addressing these issues, actions motivated by governmental policies and programs, along with efforts by utilities and third parties, result in greater energy efficiency and also save consumers money. A continuing question is the degree to which energy efficiency measures spur economic growth and higher levels of employment. Research interest in this topic has recently risen in response to trends reflecting increased market adoption of energy efficiency measures, increased reliance on energy efficiency as a resource to offset new electricity generation, and the utilization of energy efficiency portfolio standards by states to spur wider adoption of energy efficiency and reduce future electricity demand.

Economic Impact Modeling↗

DOE OSTI2013

ON THE SIZE AND LOCATION OF THE X-RAY EMITTING CORONAE AROUND BLACK HOLES

The observation of energetic X-ray emission from black holes, inconsistent with thermal emission from an accretion disk, has long indicated the presence of a ''corona'' around these objects. However, our knowledge of the geometry, composition, and processes within black hole coronae is severely lacking. Basic questions regarding their size and location are still a topic of debate. In this Letter, we show that for black holes with luminosities L {approx}> 10{sup -2} L{sub Edd}-characteristic of many Seyferts, quasars, and stellar-mass black holes (in their brighter states)-advanced imaging and timing data strongly favor X-ray emitting regions that are highly compact, and only a few Gravitational radii above the accretion disk. The inclusion of a large number of possible systematics uncertainties does not significantly change this conclusion with our results still suggesting emission from within {approx}20r{sub g} in all cases. This result favors coronal models wherein most of the hard X-ray emission derives from magnetic reconnection in the innermost disk and/or from processes in the compact base of a central, relativistic jet.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Theoretical and Experimental Studies of Elementary Particle Physics

The elementary particle physics research program at Indiana University spans a broad range of the most interesting topics in this fundamental field, including important contributions to each of the frontiers identified in the recent report of HEPAP's Particle Physics Prioritization Panel: the Energy Frontier, the Intensity Frontier, and the Cosmic Frontier. Experimentally, we contribute to knowledge at the Energy Frontier through our work on the D0 and ATLAS collaborations. We work at the Intensity Frontier on the MINOS and NOvA experiments and participate in R&D for LBNE. We are also very active on the theoretical side of each of these areas with internationally recognized efforts in phenomenology both in and beyond the Standard Model and in lattice QCD. Finally, although not part of this grant, members of the Indiana University particle physics group have strong involvement in several astrophysics projects at the Cosmic Frontier. Our research efforts are divided into three task areas. The Task A group works on D0 and ATLAS; Task B is our theory group; and Task C contains our MINOS, NOvA, and LBNE (LArTPC) research. Each task includes contributions from faculty, senior scientists, postdocs, graduate and undergraduate students, engineers, technicians, and administrative personnel. This work was supported by DOE Grant DE-FG02-91ER40661. In the following, we describe progress made in the research of each task during the final period of the grant, from November 1, 2009 to April 30, 2013.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

NA-22 Quarterly Report: April-June, 2020

At LLNL we contribute to two projects in NNSA-IAEC Science and Technology Working Group Area V: Basic Science of Waste Management & Subsurface Science. The motivation behind Topic Area V is to evaluate the scientific and safety case for an intermediate borehole to house Israel’s nuclear waste. WM1 (SNL lead) is Thermomechanical Damage (initially called Damage Accumulation and Wellbore Stability). This work focuses on evaluating the damage to the host rock induced by excavation and heat released from a possible radioactive waste repository/borehole. WM2 (LLNL lead) is Radionuclide Facilitated Transport in Carbonate Rock (initially called Colloidal Transport of Radionuclides). This work focuses on better understanding the transport of radionuclides and colloids from a nuclear waste repository/borehole in a vadose zone environment through experimentation and modeling. In the second quarter (this report) our work has been delayed in part due to COVID-19. LLNL went into shelter in place (SIP), minimum safe operations mid-March. Operations at LLNL have been slowly ramping up with 50% of the workforce back onsite in limited capacity and telecommuting widely used. The good news is that our labs opened up the last week in June and experiments are expected to start up again for WM2 Radionuclide Facilitated Transport in July. LLNL’s contribution to WM1 Thermochemical Damage modeling efforts also started back up in late June. We expect to be able to catch up on much of our work by the end of next quarter. The three national laboratories communication on a bi-monthly basis to make sure Area V projects remain on track and we have a monthly conference call with our Israeli counterparts to make sure we are communicating priorities and coordinating project details.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

NA-22 Quarterly Report: April-June, 2020

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Nuclear Computational Low Energy Initiative (NUCLEI)

The NUCLEI project, as defined by the scope of work, developed, implemented and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program emphasized areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS and FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrinoless double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

EVALUATION OF ENHANCED ACCIDENT TOLERANT FUELS

The U.S. Department of Energy Advanced Fuels Campaign (AFC) is currently funding research and development on a number of fuel technologies for light water reactors (LWRs) that could provide enhanced performance under accident scenarios relative to the current zirconium alloy-uranium dioxide (UO2) fuel system. The overall mission of the accident tolerant fuel (ATF) research is to develop advanced fuels/cladding with improved performance, reliability and safety characteristics during normal operations and accident conditions, while minimizing waste generation. Evaluating the performance of candidate accident tolerant fuel concepts is a topic of significant discussion among researchers, fuel vendors and utilities to ensure that the developed concepts can meet minimum performance and economic requirements, can be developed within a reasonable time, and can be approved for insertion as a lead fuel rod in a commercial reactor by the 2022 goal. Characterizing the performance enhancements of candidate ATF first requires understanding the performance of the current Zr-UO2 system under equivalent operations and accident scenarios. Proper evaluation of each concept is dependent on development of data through focused out-of-pile and in-core experiments to support modeling of the fuel and cladding behavior in fuel performance and systems analysis codes; complimentary irradiation of ATF concepts will be discussed in a separate paper. This paper will provide an overview of the key evaluation tools and evaluation scenarios currently being considered within the LWR community for ATF. The evaluation toolset includes standard neutronic and thermal-hydraulic analysis for normal operating conditions and transient/accident conditions and analysis of severe accident behavior using a modified version of the MELCOR code. Development of advanced fuel performance analysis using the BISON application based on the Multi-physics Object-Oriented Simulation Environment (MOOSE) environment at Idaho National Laboratory (INL) has also been initiated. Evaluation scenarios (e.g. accident scenarios) currently being discussed for use across the international ATF development teams are also presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Preliminary Insights on Potential Transitions to Closed Thorium-Based Fuel Cycles

Closed fuel cycles with comprehensive recycle strategies are often regarded as the logical and desired end-states of long-term nuclear energy strategies; such options offer potential improvements in terms of resource supply and sustainability, waste management, and potentially nuclear security. In the DOE-NE Fuel Cycle Option Campaign report, systems with closed recycle strategies (both uranium- and thorium-based) generally dominated strategies with less comprehensive recycle approaches across many performance metrics. That being said, developing momentum to transition from the current global implementation of once-through fuel cycles has proven challenging. Intermediate paths en route to closed fuel cycles have not been readily elucidated; this is especially true for thorium-based options. A comparatively extensive amount of work has been conducted on transitions to closed fuel cycles based on uranium and plutonium, generally based on an endpoint of sodium-cooled fast reactors (SFRs). In contrast, corresponding analyses for thorium-based options are limited. Early estimates, without the benefit of full-scale modeling, were performed in conjunction with the Molten Salt Fast Reactor (MSFR) design. There is some transition analysis work associated with the Japanese THORIMS-NES molten salt design, but the scope of this work was not directly comparable with the SFR-oriented analyses and considered the thorium fission reactors as an intermediate state en route to the global deployment of accelerator-driven systems. Others have considered thorium recently, but not in a closed-recycle context. To begin to resolve this gap, this paper describes a high-level analysis and initial perspectives on the topic of transitions to closed thorium-based cycles. The emphasis on this paper is not on the specific quantitative results that are described, although some of the overall takeaways from these trends may still be useful. Instead, this paper describes the need for such analyses to be conducted, describes the methodologies by which this can be accomplished, and reports an initial demonstration of these methodologies for a specific transition candidate scenario. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Spectroscopic evaluation of tribologically-induced changes in surface chemistry of Zr-based bulk metallic glass

Bulk metallic glasses (BMGs) are promising structural materials owing to their high elastic limit and yield strength-to-weight ratio. While BMGs also exhibit attractive tribological properties (e.g., high wear resistance), the scientific basis for this behavior is not yet established. In particular, tribologically-induced changes in surface chemistry upon sliding are still an open topic of research. Here, we evaluated by X-ray photoelectron spectroscopy (XPS) the evolution of the surface chemistry of Vitreloy 105 (a Zr-rich BMG) upon sliding under different contact conditions against a tungsten carbide countersurface. The spectroscopic results indicate that the relative fraction of the metallic elements in the near-surface region is not affected by the sliding speed when the applied contact pressure is lower than 1.37 GPa, while a decrease in metallic zirconium was observed at lower sliding speeds and higher applied contact pressure (i.e., 1.71 GPa). Based on the spectroscopic results, a model is proposed for the effect of mechanical stress on the extent of oxidation of the near-surface region of Zr-based BMGs. In conclusion, the results of this work provide novel insights into the surface phenomena occurring on BMGs upon sliding and add significantly to our understanding of the tribological response of this class of promising structural materials.

Bulk metallic glasses↗

DOE OSTI2017

Mesoscale Elucidation of Solid Electrolyte Interphase Layer Formation in Li-Ion Battery Anode

Capacity fade in lithium-ion batteries largely originates from the undesired electrolyte decomposition, which results in the formation of solid electrolyte interphase (SEI) and the anode surface passivation. In this work, a mesoscale interfacial modeling approach is developed to investigate the formation and growth of the SEI film on a typical graphite based anode over several cycles. It is found that lithium diffusion kinetics in the SEI film significantly affects the SEI growth rate. A lower lithium diffusion barrier leads to a higher growth rate. The present model demonstrates that the SEI thickness is a linear function of the square root of the charging time over long-time cycling. Growth of multicomponent SEI film is also elucidated. It is found that the heterogeneity of the SEI film may lead to instability in lithium ion concentration distribution.

25 ENERGY STORAGE↗

DOE OSTI2024

Light rain exacerbates extreme humid heat

Abstract Humid heat waves pose significant risks to human health and the ecosystem. Intuitively, rainfall often alleviates extreme humid heat. However, here we show that light rain often accompanies extreme humid heat, exacerbating its frequency and intensity, especially over arid and semi-arid regions compared to no rain and moderate-to-heavy rain cases. This is because light rain does not dramatically reduce solar radiation but increases near-surface humidity through enhanced surface evaporation. The water replenishment from light rain as well as a shallower planetary boundary layer is crucial for consecutive extremes where there are commonly sporadic drizzle days amidst several rain-free days. These extremes last longer than rain-free extremes. Current global climate models (GCMs) overestimate light rain. After reducing this bias in a GCM, underestimations of humid heat waves in energy-limited regions and overestimations in water-limited regions are largely alleviated. These findings underscore the underappreciated impact of light rain on extreme humid heat.

Science & Technology - Other Topics↗

DOE OSTI2022

Programmable heating and quenching for efficient thermochemical synthesis

Conventional thermochemical syntheses by continuous heating under near-equilibrium conditions face critical challenges in improving the synthesis rate, selectivity, catalyst stability and energy efficiency, owing to the lack of temporal control over the reaction temperature and time, and thus the reaction pathways. As an alternative, we present a non-equilibrium, continuous synthesis technique that uses pulsed heating and quenching (for example, 0.02 s on, 1.08 s off) using a programmable electric current to rapidly switch the reaction between high (for example, up to 2,400 K) and low temperatures. The rapid quenching ensures high selectivity and good catalyst stability, as well as lowers the average temperature to reduce the energy cost. Using CH4 pyrolysis as a model reaction, our programmable heating and quenching technique leads to high selectivity to value-added C2 products (>75% versus <35% by the conventional non-catalytic method and versus <60% by most conventional methods using optimized catalysts). Our technique can be extended to a range of thermochemical reactions, such as NH 3 synthesis, for which we achieve a stable and high synthesis rate of about 6,000 μmol g Fe –1 h –1 at ambient pressure for >100 h using a non-optimized catalyst. Furthermore, this study establishes a new model towards highly efficient non-equilibrium thermochemical synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Two-point correlation functions in inhomogeneous and anisotropic cosmologies

Two-point correlation functions are ubiquitous tools of modern cosmology, appearing in disparate topics ranging from cosmological inflation to late-time astrophysics. When the background spacetime is maximally symmetric, invariance arguments can be used to fix the functional dependence of this function as the invariant distance between any two points. In this paper we introduce a novel formalism which fixes this functional dependence directly from the isometries of the background metric, thus allowing one to quickly assess the overall features of Gaussian correlators without resorting to the full machinery of perturbation theory. As an application we construct the CMB temperature correlation function in one inhomogeneous (namely, an off-center LTB model) and two spatially flat and anisotropic (Bianchi) universes, and derive their covariance matrices in the limit of almost Friedmannian symmetry. We show how the method can be extended to arbitrary N -point correlation functions and illustrate its use by constructing three-point correlation functions in some simple geometries.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

New Opportunities to Study Earthquake Precursors

The topic of earthquake prediction has a long history, littered with failed attempts. Part of the challenge is that possible precursory signals are usually reported after the event, and the systematic relationships between potential precursors and main events, should they exist, are unclear. Furthermore, several recent studies have shown the potential of new approaches to simultaneously detect earthquake foreshocks and slow-slip phenomena through ground deformation, seismic, and gravitational transients—weeks to months before large subduction zone earthquakes. The entire international community of earthquake researchers should be engaged in deploying instrumentation, sharing data in real time, and improving physical models to resolve the extent to which slow slip events and earthquake swarms enhance the likelihood (or not) for later, larger earthquakes.

58 GEOSCIENCES↗

DOE OSTI2018

Contributions to the NUCLEI SciDAC-3 Project

This is the Final Report for Michigan State University for the NUCLEI SciDAC-3 project. The NUCLEI project, as defined by the scope of work, has developed, implemented and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics studied included the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques used included Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program emphasized areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS at ANL and FRIB at MSU (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrinoless double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Power Sector Transformation Pathways: Exploring Objectives, Factors, and Technology Innovations to Inform Power Sector Pathway Decisions

The power and heating sectors are responsible for around 30% of global CO2 emissions and this share is likely to grow as countries move towards electrification of the transportation and building sectors. Therefore, enabling forward-thinking, long term strategies in the power sector is a crucial area for international collaboration and support. The rapid transition of power systems toward modern, low-carbon pathways and technologies will be necessary to meet key climate goals while also enabling other critical objectives such as economic development, energy access, and energy system resiliency, among others. Many developed and developing countries are well-poised to champion power sector transformation (PST), however, further support is needed to identify pathways and implement critical near and long-term actions. To address this need, the Low Emission Development Strategies Global Partnership (LEDS GP) together with an expert team including Agora Energiewende, Energy Innovation, European Climate Foundation, Fraunhofer Institute for Systems and Innovation Research , Prayas Energy Group and LEDS Latin America and Caribbean Platform, developed a framework identifying four key pathways that can be integrated and combined to support low-carbon PST. These four pathways are: (1) Distributed Energy Resource Revolution, (2) Bulk Power Transformation, (3) Transmission and Distribution Interactivity, and (4) Distributed Transactional Future. To support exploration of pathways, this study examines PST objectives and factors that may lead countries or jurisdictions to place a greater relative emphasis on certain pathways as well as a framework and complementary tool for considering the emphasis in a hands on manner. The report provides case studies on application of the approach to bring life to the topic. The case studies include Haiti, Kenya, Mexico, Southeast Asia, and the European Union, among others. The report also presents actions to-be-taken in the near-, medium- and long-term to support the realization of pathways and long-term transformation of the power sector. The report, together with a complementary spreadsheet tool developed under the effort, can be used to enable stakeholder engagement and visioning for the power sector over the long-term, taking into account key factors and potential innovations. It can also be used to understand and inform relevant analysis tools and models based on which pathways are emphasized, and to identify key actions in the near- and medium-term to avoid lock-in of carbon-intensive technologies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗