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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Valence, charge transfer, and orbital-dependent correlation in bilayer nickelates Nd 3 Ni 2 O 7

We examine the bulk electronic structure of Nd 3 Ni 2 O 7 using Ni 2 p core-level hard x-ray photoemission spectroscopy combined with density functional theory + dynamical mean-field theory. Our results reveal a large deviation of the Ni 3 d occupation from the formal Ni 2.5 + valency, highlighting the importance of the charge transfer from oxygen ligands. We find that the dominant d 8 configuration is accompanied by nearly equal contributions from d 7 and d 9 states, exhibiting an unusual valence state among Ni-based oxides. Finally, we discuss the Ni d x 2 − y 2 and d z 2 orbital-dependent hybridization, correlation and local spin dynamics. Published by the American Physical Society 2025

Takegami, Daisuke (ORCID:0000000338321849)↗

DOE OSTI2024

Quasiparton distributions in massive QED2: Toward quantum computation

We analyze the quasiparton distributions of the lightest 𝜂′ meson in massive two-dimensional quantum electrodynamics (QED2) by exact diagonalization. The Hamiltonian and boost operators are mapped onto spin qubits in a spatial lattice with open boundary conditions. The lowest excited state in the exact diagonalization is shown to interpolate continuously between an anomalous 𝜂′ state at strong coupling, and a nonanomalous heavy meson at weak coupling, with a cusp at the critical point. The boosted 𝜂′ state follows relativistic kinematics but with large deviations in the luminal limit. The spatial quasiparton distribution function and amplitude for the 𝜂′ state are computed numerically for increasing rapidity both at strong and weak coupling, and compared to the exact light front results. The numerical results from the boosted form of the spatial parton distributions, compare fairly with the inverse Fourier transformation of the luminal parton distributions, derived in the lowest Fock space approximation. Our analysis points out some of the limitations facing the current lattice program for the parton distributions.

Lattice field theory↗

DOE OSTI2022

Thermodynamic Control of Activity Patterns in Cytoskeletal Networks

Biological materials, such as the actin cytoskeleton, exhibit remarkable structural adaptability to various external stimuli by consuming different amounts of energy. In this Letter, we use methods from large deviation theory to identify a thermodynamic control principle for structural transitions in a model cytoskeletal network. Specifically, we demonstrate that biasing the dynamics with respect to the work done by nonequilibrium components effectively renormalizes the interaction strength between such components, which can eventually result in a morphological transition. Further, our work demonstrates how a thermodynamic quantity can be used to renormalize effective interactions, which in turn can tune structure in a predictable manner, suggesting a thermodynamic principle for the control of cytoskeletal structure and dynamics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Resilience of the surface code to error bursts

Quantum error correction works effectively only if the error rate of gate operations is sufficiently low. However, some rare physical mechanisms can cause a temporary increase in the error rate that affects many qubits; examples include ionizing radiation in superconducting hardware and large deviations in the global control of atomic systems. We refer to such rare transient spikes in the gate error rate as error bursts. In this work, we investigate the resilience of the rotated surface code to generic error bursts. We assume that, after appropriate mitigation strategies, the spike in the error rate lasts for only a single syndrome-extraction cycle; we also assume that the enhanced error rate is uniform across the code block. Under these assumptions, and for a circuit-level depolarizing noise model, we perform Monte Carlo simulations to determine the regime in burst error rate and background error rate for which the memory time becomes arbitrarily long as the code block size grows. Our results indicate that suitable hardware mitigation methods combined with standard decoding methods may suffice to protect against transient error bursts in the rotated surface code.

Quantum error correction↗

DOE OSTI2025

Variational Path Sampling of Rare Dynamical Events

This article reviews the concepts and methods of variational path sampling. These methods allow computational studies of rare events in systems driven arbitrarily far from equilibrium. Based upon a statistical mechanics of trajectory space and leveraging the theory of large deviations, they provide a perspective from which dynamical phenomena can be studied with the same types of ensemble reweighting ideas that have been used for static equilibrium properties. Applications to chemical, material, and biophysical systems are highlighted.

Singh, Aditya N↗

DOE OSTI2023

Isothermal Microcalorimetric Analysis of Li/CF x Battery Discharge

Lithium/carbon monofluoride (Li/CF x ) batteries generate substantial amounts of heat during discharge in part due to the large deviation of the loaded voltage from the measured and thermodynamically predicted open circuit voltage. Here, in this study, we further analyze this system by estimating the equilibrium voltage (V eq ) and its temperature dependence (dV eq /dT) over the entire discharge range. Based on these results, the ohmic and entropic heat contributions to the overall heat flow are calculated from experimental data. The ohmic heat flow is consistent with an electrochemical impedance spectroscopy model and electrode density measurements, indicating decreasing porosity of the electrode during discharge. Entropic heating increases during discharge as the cell reaction becomes increasingly entropically unfavorable. The total energy dissipated by the cell (electrical and thermal) remains similar over the entire discharge, evidence for a two-phase reaction with a constant, and rate-independent, ΔG rxn of about -465 kJ mol -1 . However, near the end of discharge (>90% DOD), ΔG rxn changes significantly indicating possible secondary reactions.

25 ENERGY STORAGE↗

DOE OSTI2021

Recent Updates in ETOE-2 and MC 2 -3

The MC 2 -3 code is a multigroup cross section generation code for fast reactor applications, developed by Argonne National Laboratory (ANL) under the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. In this work, first, the cross section libraries for ENDF/B-VII.1 and ENDF/B-VIII.0 data were generated using the updated ETOE-2 code. Preliminary verification and validation tests of the ENDF/B-VII.1 MC 2 -3 library were performed with the selected fast reactor benchmark problems. Processing and verifying the libraries suggested that significant efforts would be required for thoroughly verifying the ENDF/B-VII.1 MC 2 -3 library and successfully processing the ENDF/B-VIII.0 MC 2 -3 library. Secondly, the cross section generation capability of MC 2 -3 was updated with the intermediate group lattice calculation and the equivalent Dancoff-factor cell (EDC) method to significantly improve the performance of a twodimensional assembly calculation using the method of characteristics (MOC). This effort was made useful in implementing and verifying the EDC method in the Griffin cross section API. Finally, we analyzed a SFR problem, for which unusually large deviations in core eigenvalues from Monte Carlo solutions were reported, by generating multigroup cross sections with MC 2 -3, performing core calculations with DIF3D-VARIANT, and analyzing cross section and eigenvalue results against Monte Carlo solutions. The analysis confirmed that the MC 2 -3/DIF3D solutions were in good agreement with Monte Carlo solutions, providing the correct process of accurately generating broad-group cross sections with MC 2 -3

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Evaluation of Adaptive Volt-VAR to Mitigate PV Impacts [Slides]

Distributed generation (DG) sources like photovoltaic (PV) systems with advanced inverters are able to perform grid-support functions, like autonomous Volt-VAR that attempts to mitigate voltage issues by injecting or consuming reactive power. However, the Volt-VAR function operates with VAR priority, meaning real power may be curtailed to provide additional reactive power support. Since some locations on the grid may be more prone to higher voltages than others, PV systems installed at those locations may be forced to curtail more power, adversely impacting the value of that PV system. Adaptive Volt-VAR (AVV) could be implemented as an alternative, whereby the Volt-VAR reference voltage changes over time, but this functionality has not been well-explored in the literature. In this work, the potential benefits and grid impacts of AVV were investigated using yearlong quasi-static time-series (QSTS) simulations. After testing a variety of allowable AVV settings, we found that even with aggressive settings AVV resulted in <0.01% real power curtailment and significantly reduced the reactive power support required from the PV inverter compared to conventional Volt-VAR but did not provide much mitigation for extreme voltage conditions. The reactive power support provided by AVV was injected to oppose large deviations in voltage (in either direction), indicating that it could be useful for other applications like reducing voltage flicker or minimizing interactions with other voltage regulating devices.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Microseismic Monitoring at the Farnsworth CO 2 -EOR Field

The Farnsworth Unit in northern Texas is a field site for studying geologic carbon storage during enhanced oil recovery (EOR) using CO 2 . Microseismic monitoring is essential for risk assessment by detecting fluid leakage and fractures. We analyzed borehole microseismic data acquired during CO 2 injection and migration, including data denoising, event detection, event location, magnitude estimation, moment tensor inversion, and stress field inversion. We detected and located two shallow clusters, which occurred during increasing injection pressure. The two shallow clusters were also featured by large b values and tensile cracking moment tensors that are obtained based on a newly developed moment tensor inversion method using single-borehole data. The inverted stress fields at the two clusters showed large deviations from the regional stress field. The results provide evidence for microseismic responses to CO 2 /fluid injection and migration.

02 PETROLEUM↗

DOE OSTI2021

KMT-2019-BLG-1715: Planetary Microlensing Event with Three Lens Masses and Two Source Stars

We investigate the gravitational microlensing event KMT-2019-BLG-1715, the light curve of which shows two short-term anomalies from a caustic-crossing binary-lensing light curve: one with a large deviation and the other with a small deviation. We identify five pairs of solutions, in which the anomalies are explained by adding an extra lens or source component in addition to the base binary-lens model. We resolve the degeneracies by applying a method in which the measured flux ratio between the first and second source stars is compared with the flux ratio deduced from the ratio of the source radii. Applying this method leaves a single pair of viable solutions, in both of which the major anomaly is generated by a planetary-mass third body of the lens, and the minor anomaly is generated by a faint second source. A Bayesian analysis indicates that the lens comprises three masses: a planet-mass object with ∼2.6 M {sub J} and binary stars of K and M dwarfs lying in the galactic disk. We point out the possibility that the lens is the blend, and this can be verified by conducting high-resolution follow-up imaging for the resolution of the lens from the source.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Evaluating wind profiles in a numerical weather prediction model with Doppler lidar

We use Doppler lidar wind profiles from six locations around the globe to evaluate the wind profile forecasts in the boundary layer generated by the operational global Integrated Forecast System (IFS) from the European Centre for Medium-range Weather Forecasts (ECMWF). The six locations selected cover a variety of surfaces with different characteristics (rural, marine, mountainous urban, and coastal urban). We first validated the Doppler lidar observations at four locations by comparison with co-located radiosonde profiles to ensure that the Doppler lidar observations were of sufficient quality. The two observation types agree well, with the mean absolute error (MAE) in wind speed almost always less than 1 m s –1 . Large deviations in the wind direction were usually only seen for low wind speeds and are due to the wind direction uncertainty increasing rapidly as the wind speed tends to zero. Time–height composites of the wind evaluation with 1 h resolution were generated, and evaluation of the model winds showed that the IFS model performs best over marine and coastal locations, where the mean absolute wind vector error was usually less than 3 m s –1 at all heights within the boundary layer. Larger errors were seen in locations where the surface was more complex, especially in the wind direction. For example, in Granada, which is near a high mountain range, the IFS model failed to capture a commonly occurring mountain breeze, which is highly dependent on the sub-grid-size terrain features that are not resolved by the model. The uncertainty in the wind forecasts increased with forecast lead time, but no increase in the bias was seen. At one location, we conditionally performed the wind evaluation based on the presence or absence of a low-level jet diagnosed from the Doppler lidar observations. The model was able to reproduce the presence of the low-level jet, but the wind speed maximum was about 2 m s –1 lower than observed. This is attributed to the effective vertical resolution of the model being too coarse to create the strong gradients in wind speed observed. Our results show that Doppler lidar is a suitable instrument for evaluating the boundary layer wind profiles in atmospheric models.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1970

Modifications of the wideband FM TDRS system

The wideband FM scheme for the Tracking and Data Relay Satellite (TDRS) system is discussed. The technique achieves a spread-spectrum advantage against multipath and interference through the inclusion of a large deviation FM subcarrier. The signal also permits co-channel spread-spectrum multipath access (SSMA) on the downlink from mission spacecraft to TDRS. Each user is assigned a unique combination of carrier and subcarrier which allows the ground receiver to separate user signals with overlapping spectra. The system was modified by the addition of a low-deviation fine range tone to both the uplink and the downlink, separate from the wide-deviation subcarrier. The magnitude of the interference components due to other SSMA signals are analyzed. A carrier and subcarrier frequency plan was worked out based on the modified signal format. A configuration to accommodate 42 and 60 users is described. The inclusion of ambiguity resolving ranging sidetones is also discussed.

Wachsman, R. H.↗

NASA NTRS1970

Galactic astronomy; Proceedings of the Second Summer Institute for Astronomy and Astrophysics, State University of New York, Stony Brook, N.Y., June 19-July 17, 1968. Volumes 1 & 2.

Basic problems on the structure of our galaxy are presented. The essentially spiral structure of the galaxies is examined by a theory of the spiral shape, and by a study of the spiral structure with the 21-cm line of neutral hydrogen. Irregular spirals are discussed, and some problems that arise as a result of large deviations from the regular spiral structure are treated. The density wave theory of spiral structure is compared with the observed spiral structure of the galaxies. A section on the star migration technique, which is used to test the density wave theory of galactic spirals, is included. The interstellar medium is described in terms of such phenomena as supernova explosions and cosmic rays, both of which contribute to the energy balance of the medium. Other topics that are germaine to a description of the interstellar medium are the UV spectrum, kinematics of interstellar clouds, and ionization equilibrium. The implications of spiral galactic shock pattern on star formation along spiral arms are investigated, and by means of a blast wave model, it is shown that a hydrodynamic shock of galactic scale exists in galaxy M82.

Chiu, H.-Y.↗

NASA NTRS1972

Two substorm studies of relations between westward electric fields in the outer plasmasphere, auroral activity, and geomagnetic perturbations

Temporal variations of the westward component of the magnetospheric convection electric field in the outer plasmasphere were compared to auroral activity near L = 7, and to variations in the geomagnetic field at middle and high latitudes. The substorms occurred on July 29, 1965 near 0530 UT and on August 20, 1965 near 0730 UT. The results on westward electric field E(w) were obtained by the whistler method using data from Eights, Antarctica (L is approximately 4). All sky camera records were obtained from Byrd, Antarctica, (L is approximately 7), located within about 1 hour of Eights in magnetic local time. It was found that E(w) within the outer plasmasphere increased rapidly to substorm levels about the time of auroral expansion at nearby longitudes. This behavior is shown to differ from results on E(w) from balloons, which show E(w) reaching enhanced levels prior to the expansion. A close temporal relation was found between the rapid, substorm associated increases in E(w) and a well known type of nightside geomagnetic perturbation. Particularly well defined was the correlation of E(w) rise and a large deviation of the D component at middle latitudes.

Carpenter, D. L.↗

NASA NTRS1973

Chemistry in interstellar space

The particular characteristics of chemistry in interstellar space are determined by the unique environmental conditions involved. Interstellar matter is present at extremely low densities. Large deviations from thermodynamic equilibrium are, therefore, to be expected. A relatively intense ultraviolet radiation is present in many regions. The temperatures are in the range from 5 to 200 K. Data concerning the inhibiting effect of small activation energies in interstellar clouds are presented in a table. A summary of measured activation energies or barrier heights for exothermic exchange reactions is also provided. Problems of molecule formation are discussed, taking into account gas phase reactions and surface catalyzed processes.

Donn, B.↗

NASA NTRS1974

Interstellar scattering of pulsar radiation. 1: Scintillation

An investigation of the intensity fluctuations of 28 pulsars near 0.4 GHz indicates that scintillation spectra have a Gaussian shape, scintillation indices are near unity, and the scintillation bandwidth depends linearly on dispersion measure. Observations near 2.5 GHz suggest a strong dependence of the frequency at which scintillation indices fall below unity on dispersion measure. Multistation measurements of scintillation provide values or limits for the scale size of the scattering diffraction pattern. The dependences of scattering parameters on dispersion measure is discussed in terms of the current models. It is suggested that any line of sight through the galaxy encounters increasingly rare, increasingly large deviations of thermal electron density on the scale of 10 to the 11th power cm.

Backer, D. C.↗

NASA NTRS1975

Interplanetary magnetic field direction and the configuration of the day side magnetosphere

The direction of the interplanetary magnetic field appears to have a significant effect on the equilibrium size of the day side magnetosphere. The qualitative features of this effect are illustrated here by means of a simple vacuum model that ignores solar wind and ionospheric plasma densities as a first approximation. This idealized model produces earthward displacements of the subsolar magnetopause and equatorward displacements of the polar cusp associated with southward-turning interplanetary fields that are about a factor of 2 greater than observed displacements. The nonzero solar wind plasma pressure and ionospheric conductivity produce large deviations from the simple vacuum configurations but do not change the qualitative conclusions regarding magnetopause and cusp displacements associated with the north-south component of the interplanetary magnetic field.

Hill, T. W.↗

NASA NTRS1975

Observations and theory of Mg II lines in early type stars. II - Theory and predicted profiles. III - The observations and a comparison with the predictions

Profiles of the UV Mg II lines in the spectra of early type stars are computed in a grid of model atmospheres with effective temperatures between 8000 and 35,000 K and log g values of 2.5 to 4.0 using the LTE and non-LTE theories of line formation. The theoretical results indicate that the line cores are strengthened by non-LTE effects over the entire temperature range, resonance-line wings are weaker in the cooler models than in the LTE case, and very large deviations from LTE occur in the hot low-gravity models. These predictions are compared with the equivalent widths of the UV Mg II lines in 106 stars and of the visual lines in 48 stars (spectral types O4 to A3). The observed equivalent widths of normal stars in luminosity classes II through V are found to agree with the predictions over the entire range from O8 to A2 if a certain Mg/H abundance is adopted. The line intensities observed in supergiants, Be, Bp, and Ap stars are discussed.

Snijders, M. A. J.↗