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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21

Calculated solvent reorganization entropies, free energies, and fluctuations of the energy gaps for intramolecular electron transfer and excitation of the solvatochromic dye B30

Intramolecular electron transfer between two biphenyl groups linked by an androstane spacer and excitation of the pyridinium-N-phenolate betaine dye B30 to the first excited singlet state are studied by quantum/classical molecular-dynamics simulations at temperatures between 150 and 300 K in solvents with a range of polarities. Temperature dependences of the solvent reorganization energies, free energies, entropies, and the inhomogeneous broadening of B30’s absorption band are examined. The variances of fluctuations of the energy gap between the reactant and product states do not have the direct proportionality to temperature that often is assumed to hold. An explanation for the observations is suggested.

Chemistry↗

Transverse energy-energy correlators in the color-glass condensate at the electron-ion collider

We investigate the transverse energy-energy correlators (TEEC) in the small- x regime at the upcoming Electron-Ion Collider (EIC). Focusing on the back-to-back production of electron-hadron pairs in both e p and e A collisions, we establish a factorization formula given in terms of the hard function, quark distributions, soft functions, and TEEC jet functions, where the gluon saturation effect is incorporated. Numerical results for TEEC in both e p and e A collisions are presented, together with the nuclear modification factor R A . Our analysis reveals that TEEC observables in deep inelastic scattering provide a valuable approach for probing gluon saturation phenomena. Our findings underscore the significance of measuring TEEC at the EIC, emphasizing its efficacy in advancing our understanding of gluon saturation and nuclear modifications in high-energy collisions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

Estimating the energy threshold of phonon-mediated superconducting qubit detectors operated in an energy-relaxation sensing scheme

In recent years, the lack of a conclusive detection of weakly interacting massive particle dark matter at the 10 GeV/c 2 mass scale and above has encouraged development of low-threshold detector technology aimed at probing lighter dark matter candidates. Detectors based on Cooper-pair-breaking sensors have emerged as a promising avenue for this detection due to the low (meV-scale) energy required for breaking a Cooper pair in most superconductors. Among them, devices based on superconducting qubits are interesting candidates for sensing due to their observed sensitivity to broken Cooper pairs. Here, we have developed an end-to-end G 4 CMP -based simulation framework and have used it to evaluate performance metrics of qubit-based devices operating in a gate-based “energy relaxation” readout scheme, akin to those used in recent studies of qubit sensitivity to ionizing radiation. We find that for this readout scheme, the qubit acts as a phonon sensor with an energy threshold ranging down to ≃ 0.4 eV for near-term performance parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Search for Extremely-High-Energy Neutrinos and First Constraints on the Ultrahigh-Energy Cosmic-Ray Proton Fraction with IceCube

Here, we present a search for the diffuse extremely-high-energy neutrino flux using 12.6 years of IceCube data. The nonobservation of neutrinos with energies well above 10 PeV constrains the all-flavor neutrino flux at $10^{18}$ eV to a level of $E^{2}Φ_{ν_{e}+ν_{μ}+ν_{τ}}≃10^{-8}$ GeV cm$^{-2}$ s$^{-1} sr$^{-1}$, the most stringent limit to date. Using these data, we constrain the proton fraction of ultrahigh-energy cosmic rays (UHECRs) above ≃30 EeV to be ≲70% (at 90% CL) if the cosmological evolution of the sources is comparable to or stronger than the star formation rate. This is the first result to disfavor the "proton-only" hypothesis for UHECR in this evolution regime using neutrino data. This result complements direct air-shower measurements by being insensitive to uncertainties associated with hadronic interaction models. We also evaluate the tension between IceCube's nonobservation and the ∼200 PeV KM3NeT neutrino candidate (KM3-230213A), finding it to be ∼2.9σ based on a joint-livetime fit between neutrino datasets.

Abbasi, R. [Loyola University Chicago] (ORCID:0000↗

Modification of the Jet Energy-Energy Correlator in Cold Nuclear Matter

We compute medium corrections to the energy-energy correlator (EEC) for jets in electron-nucleus collisions at leading order in the QCD coupling and the interaction of the jet with the medium. We derive an analytical expression for the modification of the EEC as a function of the opening angle and show that the modification is strongest at large angles within the jet cone. We obtain explicit results for the dependence of the modification on the jet energy, the scattering power of cold nuclear matter, and the path length within the medium. We extend our calculations to gluon jets in proton-nucleus collisions and compare our results with recent preliminary data for proton-lead collisions at the LHC. Here, we also discuss the role of comovers on the EEC in p + Pb collisions.

Hard scattering↗

Effect of Annealing Conditions on Recovery of Lattice Damage in a High-Energy-Implanted 4H-SiC Superjunction PIN Diode

A high energy ion implantation system has been recently developed at the Tandem Van de Graaff facility at Brookhaven National Laboratory with tunable energy to 150 MeV capable of multi-step, deep implantation in 4H-SiC wafers with dopant atoms, such as B, P, Al, and N. Medium and high voltage devices with deep junctions can be fabricated using this system. Lattice strain introduced by the implantation process needs to be recovered and dopant atoms activated by appropriate annealing process as the device performance is strongly associated with the extent of recovery of the lattice. Using Synchrotron X-ray Rocking Curve Topography (SXRCT) and Reciprocal Space Mapping (RSM), the strain induced by high energy implantation of Al and N in 4H-SiC in different patterns are measured and mapped. It is observed that the strain levels correlate with the total fluence levels. PiN diodes fabricated on these implanted wafers were then annealed at temperatures ranging from 1700 °C to 2000 °C for 60 min. The SXRCT and RSM analysis of the annealed samples suggests that for the same annealing duration, higher temperature leads to better lattice recovery.

43 PARTICLE ACCELERATORS↗

Optimizing Energy For Delivery Drones - A Comprehensive Tool Set For Drone Energy Calculation And Drone Fleet Optimization

This tool is intended to be deployed for potential customers to compare the energy profiles across various drone types/classes. The primary factors considered were design of the drone, the weight of the drone, the weight of the payload, and how the drone is flown. It has energy comparison metrics like "Drone (A) vs Drone (B) ", "Drone vs Ground Vehicle", "Drone Energy from delivery via landing versus hovering". It also includes the ability to determine the number of drones and batteries needed to optimally deliver goods from a chosen location to a set of destinations.

Mendadhala, Rohit [Idaho National Laboratory (INL)↗

High spatial and energy resolution electron energy loss spectroscopy of the magnetic and electric excitations in plasmonic nanorod oligomers

We leverage the high spatial and energy resolution of monochromated aberration-corrected scanning transmission electron microscopy to study the hybridization of cyclic assemblies of plasmonic gold nanorods. Detailed experiments and simulations elucidate the hybridization of the coupled long-axis dipole modes into collective magnetic and electric dipole plasmon resonances. We resolve the magnetic dipole mode in these closed loop oligomers with electron energy loss spectroscopy and confirm the mode assignment with its characteristic spectrum image. The energy splitting of the magnetic mode and antibonding modes increases with the number of polygon edges (n). For the n=3-6 oligomers studied, optical simulations using normal incidence and s-polarized oblique incidence show the respective electric and magnetic modes’ extinction efficiencies are maximized in the n=4 arrangement.

47 OTHER INSTRUMENTATION↗

Energy Resilience for Mission Assurance: Agile Co-simulation for Cyber Energy System Security (ACCESS), Model Advancements for Resilience Analysis

Agile Co-simulation for Cyber Energy System Security (ACCESS) is a co-simulation platform developed by Lawrence Livermore National Laboratory (LLNL). The primary high-level use-case for ACCESS is to study existing or new cyber-physical critical infrastructure systems, with a heavy emphasis on 1) systems that utilize communication networks, and 2) studies that seek to understand cyber-related system impacts. ACCESS is currently used for several energy system resilience projects at LLNL. In the Energy Resilience for Mission Assurance (ERMA) project, ACCESS is used in the Modeling for Metric Calculation task (specifically, subtask 4.3, Communications and Cyber Modeling) to model and simulate the cyber and communication system aspects of Defense Critical Electric Infrastructure (DCEI) systems, with a focus on computing specific communication system metrics that can impact system resilience and mission performance. Simulated communication system performance will be fed back to other ERMA system components so that mission performance can be evaluated holistically. This report describes several enhancements to the ACCESS platform that were implemented during the execution of the ERMA project in support of reslience analysis. This includes the addition of new models and subsystems, enhancements to existing models, and integration with external systems. The remainder of this report is structured as follows. In Section 2, a brief background description of the ACCESS platform is provided, including an outline of ACCESS components, example usecases, and a set of communication network resilience metrics that can be computed with ACCESS. Section 3 describes the ACCESS model enhancements for ERMA in detail. Finally, Section 4 briefly outlines future integration opportunities between ACCESS and project participant capabilities identified during the progression of the project.

97 MATHEMATICS AND COMPUTING↗

Balancing renewable energy and river resources by moving from individual assessments of hydropower projects to energy system planning

As governments and non-state actors strive to minimize global warming, a primary strategy is the decarbonization of power systems which will require a massive increase in renewable electricity generation. Leading energy agencies forecast a doubling of global hydropower capacity as part of that necessary expansion of renewables. While hydropower provides generally low-carbon generation and can integrate variable renewables, such as wind and solar, into electrical grids, hydropower dams are one of the primary reasons that only one-third of the world’s major rivers remain free-flowing. This loss of free-flowing rivers has contributed to dramatic declines of migratory fish and sediment delivery to agriculturally productive deltas. Further, the reservoirs behind dams have displaced tens of millions of people. Thus, hydropower challenges the world’s efforts to meet climate targets while simultaneously achieving other Sustainable Development Goals. In this paper, we explore strategies to achieve the needed renewable energy expansion while sustaining the diverse social and environmental benefits of rivers. These strategies can be implemented at scales ranging from the individual project (environmental flows, fish passage and other site-level mitigation) to hydropower cascades to river basins and regional electrical power systems. While we review evidence that project-level management and mitigation can reduce environmental and social costs, we posit that the most effective scale for finding balanced solutions occurs at the scale of power systems. We further hypothesize that the pursuit of solutions at the system scale can also provide benefits for investors, developers and governments; evidence of benefits to these actors will be necessary for achieving broad uptake of the approaches described in this paper. We test this hypothesis through cases from Chile and Uganda that demonstrate the potential for system-scale power planning to allow countries to meet low-carbon energy targets with power systems that avoid damming high priority rivers (e.g., those that would cause conflicts with other social and environmental benefits) for a similar system cost as status quo approaches. We also show that, through reduction of risk and potential conflict, strategic planning of hydropower site selection can improve financial performance for investors and developers, with a case study from Colombia.

Opperman, Jeffrey J.↗

Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Solids with dimpled potential-energy surfaces are ubiquitous in nature and, typically, exhibit structural (elastic or phonon) instabilities. Dimpled potentials are not harmonic; thus, the conventional quasiharmonic approximation at finite temperatures fails to describe anharmonic vibrations in such solids. At sufficiently high temperatures, their crystal structure is stabilized by entropy; in this phase, a diffraction pattern of a periodic crystal is combined with vibrational properties of a phonon glass. As temperature is lowered, the solid undergoes a symmetry-breaking transition and transforms into a lower-symmetry phase with lower lattice entropy. Here, we identify specific features in the potential-energy surface that lead to such polymorphic behavior; we establish reliable estimates for the relative energies and temperatures associated with the anharmonic vibrations and the solid–solid symmetry-breaking phase transitions. We show that computational phonon methods can be applied to address anharmonic vibrations in a polymorphic solid at fixed temperature. To illustrate the ubiquity of this class of materials, we present a range of examples (elemental metals, a shape-memory alloy, and a layered charge-density-wave system); we show that our theoretical predictions compare well with known experimental data.

36 MATERIALS SCIENCE↗

Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

With a longer-term goal of addressing the comparative behavior of the aqueous halides F−, Cl−, Br−, and I− on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for those anions. We confirm that energetically optimal (H2O)nX clusters, with X = Cl−, Br−, and I−, exhibit surface hydration structures. Computed free energies, based on optimized surface hydration structures utilizing a harmonic approximation, typically (but not always) disagree with experimental free energies. To remedy the harmonic approximation, we utilize single-point electronic structure calculations on cluster geometries sampled from an AIMD (ab initio molecular dynamics) simulation stream. This rough-landscape procedure is broadly satisfactory and suggests unfavorable ligand crowding as the physical effect addressed. Nevertheless, this procedure can break down when n≳4, with the characteristic discrepancy resulting from a relaxed definition of clustering in the identification of (H2O)nX clusters, including ramified structures natural in physical cluster theories. With ramified structures, the central equation for the present rough-landscape approach can acquire some inconsistency. Extension of these physical cluster theories in the direction of QCT should remedy that issue, and should be the next step in this research direction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Transactive Energy Systems: The Market-based Coordination of Distributed Energy Resources

This paper synthesizes a unifying framework that captures a large class of transactive energy systems studied in the literature. The framework consists of four key elements: agent preferences, control decisions, information structure, and solution concept. Among them, agent preference specifies the preferred outcome by each agent and models the conflict of interest in decision making. Control decision specifies the set of decisions for each agent to maximize its payoff. Information structure describes the information available to each agent before it makes a decision. Solution concept encodes the rationality assumptions of each agent in the system. These elements are important in identifying and distinguishing different transactive energy systems. In this paper, we use them to analyze a number of important ones, including the competitive equilibrium, Stackelberg game, reverse Stackelberg game, and mechanism design. Each class of these problems is formulated as a special case of the proposed transactive energy systems. Their connections and differences are discussed. Available tools and results for each category of problems are surveyed.

Li, Sen↗

A Privacy-Preserving Strategy for the Trust Layer of the Energy Grid of Things Distributed Energy Resource Management System

Emergent from the shadows of the traditional grid flaws, the Smart Grid (SG) idea was born and led by government mandates toward cleaner energy production. The SG represents the next generation of electricity distribution systems that subsume recent technological innovations. It uses digital communication between its components and entities to attain more automation, self-sufficiency, and reliability. Unfortunately, this relatively new concept is not flawless; the intrinsic reliance on increased digital communication spreads open attack paths for adversaries. Therefore, finding solutions that address information exchange vulnerabilities has become imperative. The Energy Grid of Things (EGoT) is Portland State University’s (PSU’s) implementation of a Distributed Energy Resource Management System (DERMS). The EGoT DERMS requires access to customers’ information to achieve operational objectives. The system’s access to customers’ information needs to be restricted such that it does not violate customers’ privacy. Applying privacy protection models such as K-anonymity to EGoT DERMS sub-components safeguards that privacy. This thesis work proposes a strategy to ensure communication in the EGoT DERMS is privacy-preserving and secure. Specifically, it provides an approach to applying the Mondrian Algorithm to ensure data within the system excludes Personally Identifiable Information (PII) and provides means for securing the communication according to industry standards (IEEE 2030.5). Results suggest that the generalization hierarchy derived for the EGoT DERMS exhibits an Identical Generalization Hierarchy structure. Guarantees of sameness manifested in the test feeder topology would not hold in real-world scenarios. This thesis work proposes a strategy to ensure communication in the EGoT DERMS is privacy-preserving and secure. Specifically, it provides an approach to applying the Mondrian Algorithm to ensure data within the system excludes Personally Identifiable Information (PII) and provides means for securing the communication according to industry standards (IEEE 2030.5). Results suggest that the generalization hierarchy derived for the EGoT DERMS exhibits an Identical Generalization Hierarchy structure. Guarantees of sameness manifested in the test feeder topology would not hold in real-world scenarios.

Alsiad, Mohammed↗

Constraining high-energy neutrinos from tidal disruption events with IceCube high-energy starting events

Tidal disruption events (TDEs) have been proposed as candidate sources of high-energy neutrinos. Successful and choked jets, as well as the accretion disk, corona, wind, and outflow regions in a TDE have been examined and shown to produce TeV - PeV neutrinos. In this work, we use the IceCube 12.5 year high energy starting events (HESE) dataset and perform a maximum likelihood analysis to investigate the spatial and temporal correlations between HESE dataset and a selected sample of 89 TDEs. Our results indicate that the currently observed data do not show any significant correlation and hence is consistent with the background only hypothesis. Using this result, we place constraints on the fraction of TDEs harboring intrinsic jets ($f_{\rm jet}$) and the corresponding isotropic-equivalent cosmic ray (CR) energy ($\mathcal{E}_{\rm CR}$). We note that even with limited statistics, we can constrain the parameter space as $\mathcal{E}_{\rm CR} \lesssim 3 \times 10^{53}$ erg for $f_{\rm jet} \gtrsim 0.6$ at more than 90% C.L. Finally, we discuss the theoretical implications of our results and the limits on the all-sky diffuse neutrino flux from TDEs. With more observational data in the electromagnetic band for TDEs and neutrino observations from IceCube and KM3NeT, our analysis can be used to place stringent constraints on physical parameters associated with TDEs.

Mukhopadhyay, Mainak [Fermilab; Chicago U., KICP; ↗

An Adaptive Geometry-Free Thermo-Mechanical Model for Directed Energy Deposition Process Modeling

This presentation describes a novel, geometry-free thermo-mechanical model with adaptive subdomain con- struction to accurately predict the thermal conditions, distortions, and residual stresses throughout the directed energy deposition (DED) process. A novel finite element workflow is designed to con- duct the numerical analysis, based on the multi-app and data transfer capabilities in the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE). Unlike with traditional methods, the part geometry in this model is not predefined. Instead, it is a combined effect of the processing parameters and material properties. At each time step, the model utilizes a subdomain construction paradigm to model the material deposition. A specialized mesh adaptivity scheme is incorporated to provide an accurate prediction while reducing the overall computational cost. The results generated by the proposed model show general agreement with the experimental measurements for the single track scan with varying processing parameters and demonstrate reasonable predictions for higher material buildups.

36 MATERIALS SCIENCE↗