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DOE OSTI2025

Role of Superlattice Phonons in Charge Localization Across Quantum Dot Arrays

Understanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of the key factors that governs the transport in such systems is related to the hybridization between the QDs. Recent experiments have successfully synthesized QD molecules, arrays, and assemblies by directly fusing the QDs, with enhanced hybridization leading to high carrier mobilities and coherent band-like electronic transport. Here, in this work, we theoretically investigate the electron transfer dynamics across a finite CdSe-CdS core-shell QD array, considering up to seven interconnected QDs in one dimension. We find that, even in the absence of structural and size disorder, electron transfer can become localized by the emergent low-frequency superlattice vibrational modes when the connecting neck between QDs is narrow. On the other hand, we also identify a regime where the same vibrational modes facilitate coherent electron transport when the connecting necks are wide. Overall, we elucidate the crucial effects of electronic and superlattice symmetries and their couplings when designing high-mobility devices based on QD superlattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Environmentally Assisted Fatigue in Light Water Reactor Environment

This report summarizes the Environmentally Assisted Fatigue (EAF) research conducted at ANL under the US DOE Light Water Reactor Sustainability (LWRS) program. Starting from a rich background in theoretical and experimental EAF, ANL previously developed an approach to evaluate fatigue performance of reactor materials in light water reactor environments with the correction factor F en . The approach was based on a large body of experimental work performed at ANL and elsewhere, and was consistent with American Society of Mechanical Engineers (ASME)’s methodology governing the design and construction of reactor components. In recent years, the program was focused on component fatigue prediction and made several major and fundamental contributions in this area. These accomplishments help meet the needs identified by the industry concerning component level fatigue predictions in complex, transient conditions. The main contribution of the ANL program involved the development of a system-level model for estimating residual strain and life of nuclear reactor coolant system components under connected-system-thermal-mechanical boundary conditions. The goal was to predict the stress hotspots, strain residuals, strain amplitudes and the resulting fatigue lives. Thermal-mechanical stress analysis was performed considering thermal stratification and a design-basis reactor loading cycle. Based on the finite element (FE) model results, the strain residuals, strain amplitudes and resulting fatigue lives of reactor coolant system (RCS) components were predicted. The results show that some of the RCS components can have significantly different strain amplitudes, residual strain, and fatigue lives, despite having similar geometry and material. In addition, the simulated component-level strain profile can guide the selection of appropriate test inputs for conducting laboratory-scale EAF tests. Building upon the system-level model, ANL developed a digital twin (DT) framework to predict the structural states and associated fatigue life of components in real-time. This framework is a comprehensive system designed to predict the structural states and fatigue lives of reactor components. It includes multiple models and integrates artificial intelligence (AI), machine learning (ML), and FE based modeling tools to evaluate the structural states and fatigue lives.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Real-Time Dynamic Brake Assessment for Heavy Commercial Vehicle Safety

This paper summarizes initial results and findings of a model developed to determine the braking performance of commercial motor vehicles in motion regardless of brake type or gross weight. Real-world data collected by Oak Ridge National Laboratory for a U.S. Department of Energy study was used to validate the model. Expanding on previous proof-of-concept research showing the linear relationship of brake application pressure and deceleration additional parameters such as elevation were added to the model. Outputs from the model consist of coefficients calculated for every constant pressure braking event from a vehicle that can be used to calculate a deceleration and thus compute a stopping distance for a given scenario. Using brake application pressure profiles derived from the dataset, stopping distances for light and heavy loads of the same vehicle were compared for various speed and road grades. For a constant brake application pressure profile (i.e. the pressure is relatively constant throughout the entire stop) it was shown that the lighter vehicle was able to stop in a shorter distance than the heavier vehicle in most scenarios other than large uphill grades. Significant changes in weight can be observed through the fuel efficiency of the vehicle to determine if the model needs to be calibrated with new or additional braking events. The model was initially developed for tracking brake performance to inform routine maintenance and the ordering of vehicles in a platoon but can be expanded to other connected and automated research areas.

Siekmann, Adam↗

NASA NTRS2003

Response Surface Methods for Spatially-Resolved Optical Measurement Techniques

Response surface methods (or methodology), RSM, have been applied to improve data quality for two vastly different spatial ly-re solved optical measurement techniques. In the first application, modern design of experiments (MDOE) methods, including RSM, are employed to map the temperature field in a direct-connect supersonic combustion test facility at NASA Langley Research Center. The laser-based measurement technique known as coherent anti-Stokes Raman spectroscopy (CARS) is used to measure temperature at various locations in the combustor. RSM is then used to develop temperature maps of the flow. Even though the temperature fluctuations at a single point in the flowfield have a standard deviation on the order of 300 K, RSM provides analytic fits to the data having 95% confidence interval half width uncertainties in the fit as low as +/-30 K. Methods of optimizing future CARS experiments are explored. The second application of RSM is to quantify the shape of a 5-meter diameter, ultra-light, inflatable space antenna at NASA Langley Research Center.

Danehy, P. M.↗

DOE OSTI2024

Advancing an integrated understanding of land–ocean connections in shaping the marine ecosystems of coastal temperate rainforest ecoregions

Land and ocean ecosystems are strongly connected and mutually interactive. As climate changes and other anthropogenic stressors intensify, the complex pathways that link these systems will strengthen or weaken in ways that are currently beyond reliable prediction. In this review we offer a framework of land–ocean couplings and their role in shaping marine ecosystems in coastal temperate rainforest (CTR) ecoregions, where high freshwater and materials flux result in particularly strong land–ocean connections. Using the largest contiguous expanse of CTR on Earth—the Northeast Pacific CTR (NPCTR)—as a case study, we integrate current understanding of the spatial and temporal scales of interacting processes across the land–ocean continuum, and examine how these processes structure and are defining features of marine ecosystems from nearshore to offshore domains. We look ahead to the potential effects of climate and other anthropogenic changes on the coupled land–ocean meta-ecosystem. Finally, we review key data gaps and provide research recommendations for an integrated, transdisciplinary approach with the intent to guide future evaluations of and management recommendations for ongoing impacts to marine ecosystems of the NPCTR and other CTRs globally. In the light of extreme events including heatwaves, fire, and flooding, which are occurring almost annually, this integrative agenda is not only necessary but urgent.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Measurements of nonequilibrium interatomic forces using time-domain x-ray scattering

Here, we demonstrate an experimental approach to determining the excited-state interatomic forces using femtosecond x-ray pulses from an x-ray free-electron laser. We determine experimentally the excited-state interatomic forces that connect photoexcited carriers to the nonequilibrium lattice dynamics in the prototypical Peierls-distorted material, bismuth. The forces are obtained by a constrained least-squares fit of a pairwise interatomic force model to the excited-state phonon dispersion relation as measured by the time- and momentum-resolved x-ray diffuse scattering. We find that photoexcited carriers weaken predominantly the nearest-neighbor forces, which drives the measured softening of the transverse acoustic modes throughout the Brillouin zone as well as the zone-center A 1g optical mode. This demonstrates a bond-selective approach to measuring electron-phonon coupling relevant to a broad range of photoinduced phase transitions and transient light-driven states in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

2011-2012 Maryland Route 200 Travel Survey

The 2011-2012 Maryland Route 200 Travel Survey collected in-vehicle global positioning system (GPS) data to investigate the use of Maryland Route 200, also known as the Intercounty Connector. The University of Maryland conducted the survey between October 2011 and February 2012 in Washington, D.C., and Baltimore, Maryland. Its goal was to increase understanding of the potential use of Maryland Route 200, a tolled freeway connecting Maryland's Montgomery County and Prince George's County. Dedicated in-vehicle GPS devices were installed in 260 vehicles to record location information every 60 seconds if movement was detected. Survey subjects partook in an initial participation form as well as a recall survey, providing social demographic information and a one-day travel diary.

1Hz data↗

NASA NTRS2006

NAS Demand Predictions, Transportation Systems Analysis Model (TSAM) Compared with Other Forecasts

The current work incorporates the Transportation Systems Analysis Model (TSAM) to predict the future demand for airline travel. TSAM is a multi-mode, national model that predicts the demand for all long distance travel at a county level based upon population and demographics. The model conducts a mode choice analysis to compute the demand for commercial airline travel based upon the traveler s purpose of the trip, value of time, cost and time of the trip,. The county demand for airline travel is then aggregated (or distributed) to the airport level, and the enplanement demand at commercial airports is modeled. With the growth in flight demand, and utilizing current airline flight schedules, the Fratar algorithm is used to develop future flight schedules in the NAS. The projected flights can then be flown through air transportation simulators to quantify the ability of the NAS to meet future demand. A major strength of the TSAM analysis is that scenario planning can be conducted to quantify capacity requirements at individual airports, based upon different future scenarios. Different demographic scenarios can be analyzed to model the demand sensitivity to them. Also, it is fairly well know, but not well modeled at the airport level, that the demand for travel is highly dependent on the cost of travel, or the fare yield of the airline industry. The FAA projects the fare yield (in constant year dollars) to keep decreasing into the future. The magnitude and/or direction of these projections can be suspect in light of the general lack of airline profits and the large rises in airline fuel cost. Also, changes in travel time and convenience have an influence on the demand for air travel, especially for business travel. Future planners cannot easily conduct sensitivity studies of future demand with the FAA TAF data, nor with the Boeing or Airbus projections. In TSAM many factors can be parameterized and various demand sensitivities can be predicted for future travel. These resulting demand scenarios can be incorporated into future flight schedules, therefore providing a quantifiable demand for flights in the NAS for a range of futures. In addition, new future airline business scenarios are investigated that illustrate when direct flights can replace connecting flights and larger aircraft can be substituted, only when justified by demand.

Viken, Jeff↗

NASA NTRS2006

Utilizing Traveler Demand Modeling to Predict Future Commercial Flight Schedules in the NAS

Viken, Jeff↗

DOE OSTI2020

Sterile neutrinos and neutrinoless double beta decay in effective field theory

We investigate neutrinoless double beta decay (0νββ) in the presence of sterile neutrinos with Majorana mass terms. These gauge-singlet fields are allowed to interact with Standard-Model (SM) fields via renormalizable Yukawa couplings as well as higher-dimensional gauge-invariant operators up to dimension seven in the Standard Model Effective Field Theory extended with sterile neutrinos. At the GeV scale, we use Chiral effective field theory involving sterile neutrinos to connect the operators at the level of quarks and gluons to hadronic interactions involving pions and nucleons. This allows us to derive an expression for 0νββ rates for various isotopes in terms of phase-space factors, hadronic low-energy constants, nuclear matrix elements, the neutrino masses, and the Wilson coefficients of higher-dimensional operators. The required hadronic low-energy constants and nuclear matrix elements depend on the neutrino masses, for which we obtain interpolation formulae grounded in QCD and chiral perturbation theory that improve existing formulae that are only valid in a small regime of neutrino masses. The resulting framework can be used directly to assess the impact of 0νββ experiments on scenarios with light sterile neutrinos and should prove useful in global analyses of sterile-neutrino searches. We per- form several phenomenological studies of 0νββ in the presence of sterile neutrinos with and without higher-dimensional operators. We find that non-standard interactions involving sterile neutrinos have a dramatic impact on 0νββ phenomenology, and next-generation experiments can probe such interactions up to scales of $\mathcal O$ (100) TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Effective theory tower for μ → e conversion

We present theoretical predictions for μ → e conversion rates using a tower of effective field theories connecting the UV to nuclear physics scales. The interactions in nuclei are described using a recently developed nonrelativistic effective theory (NRET) that organizes contributions according to bound nucleon and muon velocities, ${\overrightarrow{v}}_N$ and ${\overrightarrow{v}}_μ$, with |${\overrightarrow{v}}_N$| > |${\overrightarrow{v}}_μ$|. To facilitate the top-down matching, we enlarge the set of Lorentz covariant nucleon-level interactions mapped onto the NRET operators to include those mediated by tensor interactions, in addition to the scalar and vector interactions already considered previously, and then match NRET nonperturbatively onto the Weak Effective Theory (WET). At the scale μ ≈ 2 GeV WET is formulated in terms of u, d, s quarks, gluons and photons as the light degrees of freedom, along with the flavor-violating leptonic current. We retain contributions from WET operators up to dimension 7, which requires the full set of 26 NRET operators. The results are encoded in the open-source Python- and Mathematica-based software suite MuonBridge, which we make available to the theoretical and experimental communities interested in μ → e conversion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Nuclear matrix elements from lattice QCD for electroweak and beyond-Standard-Model processes

Over the last decade, numerical solutions of Quantum Chromodynamics (QCD) using the technique of lattice QCD have developed to a point where they are beginning to connect fundamental aspects of nuclear physics to the underlying degrees of freedom of the Standard Model. In this review, the progress of lattice QCD studies of nuclear matrix elements of electroweak currents and beyond-Standard-Model operators is summarized, and connections with effective field theories and nuclear models are outlined. Lattice QCD calculations of nuclear matrix elements can provide guidance for low-energy nuclear reactions in astrophysics, dark matter direct detection experiments, and experimental searches for violations of the symmetries of the Standard Model, including searches for additional CP violation in the hadronic and leptonic sectors, baryon-number violation, and lepton-number or flavor violation. Similarly, important inputs to neutrino experiments seeking to determine the neutrino-mass hierarchy and oscillation parameters, as well as other electroweak and beyond-Standard-Model processes can be determined. As a result, the phenomenological implications of existing studies of electroweak and beyond-Standard-Model matrix elements in light nuclear systems are discussed, and future prospects for the field toward precision studies of these matrix elements are outlined.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Critical percolation on the kagome hypergraph

In this report we study the percolation critical surface of the kagome lattice in which each triangle is allowed an arbitrary connectivity. Using the method of critical polynomials, we find points along this critical surface to high precision. This kagome hypergraph contains many unsolved problems as special cases, including bond percolation on the kagome and (3, 12 2 ) lattices, and site percolation on the hexagonal, or honeycomb, lattice, as well as a single point for which there is an exact solution. We are able to compute enough points along the critical surface to find a very accurate fit, essentially a Taylor series about the exact point, that allows estimations of the critical point of any system that lies on the surface to precision rivaling Monte Carlo and traditional techniques of similar accuracy. We find also that this system sheds light on some of the surprising aspects of the method of critical polynomials, such as why it is so accurate for certain problems, like the kagome and (3, 12 2 ) lattices. The bond percolation critical points of these lattices can be found to 17 and 18 digits, respectively, because they are in close proximity, in a sense that can be made quantitative, to the exact point on the critical surface. We also discuss in detail a parallel implementation of the method which we use here for a few calculations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Printed circuit board for integrated LED driver

A light emitting diode (LED) module may include a direct current (DC) voltage node formed on a first layer. The DC voltage node may be configured to sink a first current. One or more devices may be formed on the first layer configured to provide a second current to one or more LEDs. A device of the one or more devices may carry a steep slope voltage waveform. A local shielding area may be formed in a second layer directly below the DC voltage node and the one or more devices. The local shielding area may include a substantially continuous area of conductive material. A conductive via may extend through one or more layers. The conductive via may electrically connect the DC voltage node and the local shielding area.

Song, Zhihua↗

DOE OSTI2023

Young Stellar Objects, Accretion Disks, and Their Variability with Rubin Observatory LSST

Vera C. Rubin Observatory, through the Legacy Survey of Space and Time (LSST), will allow us to derive a panchromatic view of variability in young stellar objects (YSOs) across all relevant timescales. Indeed, both short-term variability (on timescales of hours to days) and long-term variability (months to years), predominantly driven by the dynamics of accretion processes in disk-hosting YSOs, can be explored by taking advantage of the multiband filters option available in Rubin LSST, in particular the u, g, r, i filters that enable us to discriminate between photospheric stellar properties and accretion signatures. The homogeneity and depth of sky coverage that will be achieved with LSST will provide us with a unique opportunity to characterize the time evolution of disk accretion as a function of age and varying environmental conditions (e.g., field crowdedness, massive neighbors, metallicity) by targeting different star-forming regions. In this contribution to the Rubin LSST Survey Strategy Optimization Focus Issue, we discuss how implementing a dense observing cadence to explore short-term variability in YSOs represents a key complementary effort to the Wide–Fast–Deep observing mode that will be used to survey the sky over the full duration of the main survey (≈10 yr). The combination of these two modes will be vital to investigate the connection between the inner-disk dynamics and longer-term eruptive variability behaviors, such as those observed on EX Lupi–type objects.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Imaging crossing fibers in mouse, pig, monkey, and human brain using small-angle X-ray scattering

Myelinated axons (nerve fibers) efficiently transmit signals throughout the brain via action potentials. Multiple methods that are sensitive to axon orientations, from microscopy to magnetic resonance imaging, aim to reconstruct the brain's structural connectome. As billions of nerve fibers traverse the brain with various possible geometries at each point, resolving fiber crossings is necessary to generate accurate structural connectivity maps. However, doing so with specificity is a challenging task because signals originating from oriented fibers can be influenced by brain (micro)structures unrelated to myelinated axons. X-ray scattering can specifically probe myelinated axons due to the periodicity of the myelin sheath, which yields distinct peaks in the scattering pattern. Here, in this work, we show that small-angle X-ray scattering (SAXS) can be used to detect myelinated, axon-specific fiber crossings. We first demonstrate the capability using strips of human corpus callosum to create artificial double- and triple-crossing fiber geometries, and we then apply the method in mouse, pig, vervet monkey, and human brains. We compare results to polarized light imaging (3D-PLI), tracer experiments, and to outputs from diffusion MRI that sometimes fails to detect crossings. Given its specificity, capability of 3-dimensional sampling and high resolution, SAXS could serve as a ground truth for validating fiber orientations derived using diffusion MRI as well as microscopy-based methods.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Three-Dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse

Large organic A cations cannot stabilize the 3D perovskite AMX 3 structure because they cannot be accommodated in the cubo-octhedral cage (do not follow the Goldschmidt tolerance factor rule), and they generally template low-dimensional structures. In this paper, we report that the large dication aminomethylpyridinium (AMPY) can template novel 3D structures which resemble conventional perovskites. They have the formula (xAMPY)M 2 I 6 (x = 3 or 4, M = Sn 2+ or Pb 2+ ) which is double of the AMX3 formula. However, because of the steric requirement of the Goldschmidt tolerance factor rule, it is impossible for (xAMPY)M 2 I 6 to form proper perovskite structures. Instead, a combination of corner-sharing and edge-sharing connectivity is adopted in these compounds leading to the new 3D structures. DFT calculations reveal that the compounds are indirect band gap semiconductors with direct band gaps presenting at slightly higher energies and dispersive electronic bands. The indirect band gaps of the Sn and Pb compounds are ~1.7 and 2.0 eV, respectively, which is slightly higher than the corresponding AMI 3 3D perovskites. The Raman spectra for the compounds are diffuse, with a broad rising central peak at very low frequencies around 0 cm –1 , a feature that is characteristic of dynamical lattices, high anharmonicity, and dissipative vibrations very similar to the 3D AMX 3 perovskites. Devices of (3AMPY)Pb 2 I 6 crystals exhibit clear photoresponse under ambient light without applied bias, reflecting a high carrier mobility (μ) and long carrier lifetime (τ). The devices also exhibit sizable X-ray generated photocurrent with a high μτ product of ~1.2×10 -4 cm 2 /V and a X-ray sensitivity of 207 μC∙Gy -1 ∙cm -2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Edge localized mode characteristics and divertor heat flux during stationary and transient phase for CFETR hybrid scenario

The study of edge localized mode (ELM) behavior, stationary heat flux and transient heat flux during the ELM crash phase is performed for a China Fusion Engineering Test Reactor (CFETR) 1 GW hybrid mode operation scenario ($R$ = 7.2 m, ${B_{\text{T}}}$ = 6.5 T, ${I_{\text{p}}}$ = 13.78 MA). Modeling and simulation start with a scenario obtained by multi-code integrated modeling on the one modeling framework for integrated tasks framework. Linear stability and nonlinear simulations of ELM dynamics are carried out using the BOUT++ six-field reduced magnetohydrodynamic module, which show a much smaller ELM energy loss (Δ ELM ~ 0.13%) compared to that of a Type-I ELM. Parametric analysis of the weak linear growth rate and small ELM energy loss characteristics shed light on physics corresponding to a grassy ELM regime for CFETR 1 GW hybrid scenario. The transient heat flux on the divertor target during this small ELM phase is investigated using BOUT++. Here we found that upstream radial transport in the scrape-off-layer (SOL) induced by small ELMs is weak, which keeps it in the drift-dominated region. However, the heat flux width is still broadened to ${\lambda _{\text{q}}}$ = 4.64 mm by the increase of separatrix temperature during ELM nonlinear evolution. The impact of transient peak heat load and ELM energy fluence on tungsten melting and net erosion rate of divertor target is evaluated for the first-time using physics-based transport that connects the pedestal with the SOL. Energy fluence caused by a single ELM pulse is below the tungsten melting limit, while tungsten erosion would exceed the material requirements. We conclude that external mitigation methods, such as divertor detachment and advanced divertor geometry are likely needed for the steady state operation of CFETR.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗