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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The Two Arctic Wintertime Boundary Layer States: Disentangling the Role of Cloud and Wind Regimes in Reanalysis and Observations During MOSAiC

The wintertime central Arctic atmosphere comprises a radiatively clear and a radiatively opaque state, which are linked to synoptic forcing and mixed-phase clouds. Weather and climate models often lack process representations surrounding these states, but prior work mostly treated the problem as an aggregate of synoptic conditions, resulting in partially overlapping biases. Here, we disaggregate the Arctic states and confront ERA5 reanalysis with observations from the MOSAiC campaign over the central Arctic sea ice during winter 2019/2020. Low-level winds and liquid water path (LWP) are combined to derive different synoptic classes. Results show that the clear state is primarily formed by weak/moderate winds and the absence of liquid-bearing clouds, while strong winds and enhanced LWP primarily form the radiatively opaque state. ERA5 struggles to reproduce these basic statistics, shows too weak sensitivity of thermal radiation to synoptic forcing, and overestimates thermal radiation for similar LWP amounts. The latter is caused by a warm bias, which has a pronounced inversion structure and is largest in clear and calm conditions. Under strong synoptic forcing, the warm bias is constant with height and discrepancies in mixed-phase cloud altitude appear. Separating synoptic conditions is regarded as useful for process-oriented evaluation of the Arctic troposphere in models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Calculating elements of matrix functions using divided differences

In this work, we introduce a method for calculating individual elements of matrix functions. Our technique makes use of a novel series expansion for the action of matrix functions on basis vectors that is memory efficient even for very large matrices. We showcase our approach by calculating the matrix elements of the exponential of a transverse-field Ising model and evaluating quantum transition amplitudes for large many-body Hamiltonians of sizes up to 2 64 x 2 64 on a single workstation. We also discuss the application of the method to matrix inverses. We relate and compare our method to the state-of-the-art and demonstrate its advantages. We also discuss practical applications of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Transition-Metal Dissolution from NMC-Family Oxides: A Case Study

In this work we investigated the static reactions of highly delithiated Li(Ni 1/3 Mn 1/3 Co 1/3 )O 2 , Li(Ni 0.5 Mn 0.3 Co 0.2 )O 2 , Li(Ni 0.6 Mn 0.2 Co 0.2 )O 2 , and Li(Ni 0.8 Mn 0.1 Co 0.1 )O 2 positive electrodes with 2,3-butanedione and with tetrabutyl ammonium bifluoride as model leaching agents. In the bifluoride trials, it was found that [Ni] in the leachate was proportional to X Co ( X Ni ) 3 , where X M is the ideal stoichiometry in the bulk oxide, and inversely proportional to ( X Mn ) 2 ; [Mn] to X Co ( X Ni ); and [Co] to X Co . The relationships between metal concentrations and stoichiometry may indicate that nickel, as a next-nearest neighbor on the positive electrode surface, can make dissolution more favorable in some instances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Faraday-effect polarimetry for current profile measurement in the tokamak plasma edge

Toroidal current profile measurements in the tokamak plasma edge are critical for fusion plasma physics research and model validation. A three-wave Faraday-effect polarimeter-interferometer with a sub-centimeter spatial resolution is proposed on the DIII-D tokamak to determine the edge current profile via Abel inversion. By using probe beams with 316 µm wavelength, a low-field-side, vertical-view, single-pass optical layout covering the plasma edge region (R = 2.15–2.27 m) is assessed. Measurements with no greater than 0.1° polarimetric systematic uncertainty, no greater than 0.01° polarimetric root-mean-square noise (1 kHz bandwidth), and a 0.8 cm radial chord spacing are considered feasible based on the achieved performance of existing systems using similar wavelengths on fusion devices. Furthermore, synthetic diagnostic calculations taking various factors into account, such as diagnostic uncertainty and quality of magnetic flux surfaces, find that the edge current profile can be determined with up to 0.12 MA/m 2 uncertainty, or about 10% of the peak current density in the pedestal of an investigated high-confinement plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Desmearing Bonse–Hart USANS data using Bayesian Gaussian process regression

Ultra-small-angle neutron scattering (USANS) enables access to micrometer-scale structures but is intrinsically affected by strong, anisotropic resolution smearing arising from slit-geometry optics. As a result, recovery of the intrinsic scattering intensity constitutes an ill-posed inverse problem, and commonly used iterative desmearing methods lack rigorous uncertainty quantification. We present a Bayesian desmearing framework for slit-geometry USANS based on Gaussian process regression. In this approach, the scattering intensity is modeled as a smooth random function, and the instrumental point spread function is incorporated explicitly as a forward operator. The resulting formulation yields a closed-form maximum a posteriori solution with well-defined credibility intervals. Computational benchmarks and experimental validation using combined USANS and small-angle neutron scattering (SANS) measurements demonstrate that the framework enables stable desmearing, suppresses experimental noise, and preserves physically meaningful structural features under realistic conditions.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2021

High-throughput search for magnetic topological materials using spin-orbit spillage, machine learning, and experiments

Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation. Here, we use systematic high-throughput density functional theory calculations to identify magnetic topological materials from the ≈ 40000 three-dimensional materials in the JARVIS-DFT database. First, we screen materials with net magnetic moment > 0.5 μB and spin-orbit spillage > 0.25, resulting in 25 insulating and 564 metallic candidates. The spillage acts as a signature of spin-orbit induced band-inversion. Then, we carry out calculations of Wannier charge centers, Chern numbers, anomalous Hall conductivities, surface bandstructures, and Fermi-surfaces to determine interesting topological characteristics of the screened compounds. We also train machine learning models for predicting the spillage, bandgaps, and magnetic moments of new compounds, to further accelerate the screening process. We experimentally synthesize and characterize a few candidate materials to support our theoretical predictions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

FuSED – Users Manual – (V.5.26)

The Fusion of Simulation, Experiment, and Data (FuSED) team provides a set of tools for solving inverse problems in structural dynamics (InverseSD) and thermal physics (InverseAria), a sensor placement optimization tool via Optimal Experimental Design (OED), and a decision boundary tool using SVMs (TRACE). These methods are used for designing experiments, model calibration, and verification/validation analysis of systems. This document provides a user’s guide.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Broadband Multi-wavelength Properties of M87 during the 2017 Event Horizon Telescope Campaign

In 2017, the Event Horizon Telescope (EHT) Collaboration succeeded in capturing the first direct image of the center of the M87 galaxy. The asymmetric ring morphology and size are consistent with theoretical expectations for a weakly accreting supermassive black hole of mass ∼6.5 × 109 M ⊙. The EHTC also partnered with several international facilities in space and on the ground, to arrange an extensive, quasi-simultaneous multi-wavelength campaign. This Letter presents the results and analysis of this campaign, as well as the multi-wavelength data as a legacy data repository. We captured M87 in a historically low state, and the core flux dominates over HST-1 at high energies, making it possible to combine core flux constraints with the more spatially precise very long baseline interferometry data. We present the most complete simultaneous multi-wavelength spectrum of the active nucleus to date, and discuss the complexity and caveats of combining data from different spatial scales into one broadband spectrum. We apply two heuristic, isotropic leptonic single-zone models to provide insight into the basic source properties, but conclude that a structured jet is necessary to explain M87’s spectrum. We can exclude that the simultaneous γ-ray emission is produced via inverse Compton emission in the same region producing the EHT mm-band emission, and further conclude that the γ-rays can only be produced in the inner jets (inward of HST-1) if there are strongly particle-dominated regions. Direct synchrotron emission from accelerated protons and secondaries cannot yet be excluded.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

New isomeric transition in Mg 36 : Bridging the N = 20 and N = 28 islands of inversion

Here, we observed a new isomeric γ transition at 168 keV in 36 Mg, with a half-life of T1/2=90⁢($^{+410}_{-50}$) ns. We propose that the observed transition deexcites a new 0 + isomeric state at 833 keV and populates the previously known first 2 + state. The existence of this isomer is consistent with the predictions of the large-scale shell-model calculations of 36 Mg using the sdpf-u-mix interaction. The observed excitation energy of the second 0 + state is caused by the small energy separation between two prolate-deformed configurations where the intruder configuration corresponds to two-neutron excitations from the sd to the pf shell. Within this interpretation, 36 Mg becomes the crossing point between nuclei in which ground state deformed/superdeformed configurations are caused by the dominance of N=20 intruders ( 32,34 Mg) and nuclei where deformed configurations are associated with the breaking of the N=28 closure and a large occupancy of the 1⁢p 3/2 neutron orbit ( 38 Mg and beyond). We found the lack of three-body monopole corrections in other effective interactions results in a predominance of N=20 intruder configurations past 38 Mg incompatible with our observation. We conclude that 36 Mg bridges the N=20 and N=28 islands of inversion, forming the so-called big island of deformation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Input specific neural networks

Neural networks have emerged as powerful tools for mapping between inputs and outputs. However, their black-box nature limits the ability to encode or impose specific structural relationships between inputs and outputs. Many scientific and engineering problems, such as constitutive modeling in solid mechanics, require networks that can enforce convexity, monotonicity, or other structural constraints to ensure physical consistency. Here, we introduce the Input Specific Neural Network (ISNN), a new architecture that enables multiple, distinct constraints to be imposed on different input subsets for scalar-valued outputs. This framework unifies convex, monotone–convex, monotone, and arbitrary mappings within a single network for the first time. Two ISNN architectures with analytical first- and second-order derivatives are developed. We demonstrate the performance on synthetic toy problems, inverse problems in isotropic hyperelasticity, and finite element simulations. ISNNs achieve improved extrapolation behavior, require fewer invariant inputs than standard input convex networks for polyconvex potentials, and enable significant computational savings via manual differentiation. We also show how ISNNs can be used to learn structural relationships between inputs and outputs via a binary gating mechanism. Particularly, ISNNs are employed to model a homogenized anisotropic free energy potential in a decoupled multiscale setting. The network learns whether or not the potential should be modeled as polyconvex and retains only the relevant layers while using the minimum number of inputs. ISNNs provide a flexible foundation for embedding structural priors into neural networks, enhancing both interpretability and stability. They are broadly applicable across computational mechanics and other scientific domains requiring constrained functional relationships.

Jadoon, Asghar A. [Univ. of Texas, Austin, TX (Uni↗
DOE OSTI2020

Substrate-Dependent Band Structures in Trilayer Graphene / h - BN Heterostructures

The tight-binding model has been spectacularly successful in elucidating the electronic and optical properties of a vast number of materials. Within the tight-binding model, the hopping parameters that determine much of the band structure are often taken as constants. Here, using ABA-stacked trilayer graphene as the model system, we show that, contrary to conventional wisdom, the hopping parameters and therefore band structures are not constants, but are systematically variable depending on their relative alignment angle between h-BN. Moreover, the addition or removal of the h-BN substrate results in an inversion of the K and K' valley in trilayer graphene’s lowest Landau level. Our work illustrates the oft-ignored and rather surprising impact of the substrates on band structures of 2D materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Fluid – Fluid Interfacial Area and Its Impact on Relative Permeability - A Pore Network Modeling Study

Abstract Relative permeability (kr) is commonly modeled as an empirical function of phase saturation. Although current empirical models can provide a good match of one or two measured relative permeabilities using saturation alone, they are unable to predict relative permeabilities well when there is hysteresis or when physical properties such as wettability change. Further, current models often result in relative permeability discontinuities that can cause convergence and accuracy problems in simulation. To overcome these problems, recent research has modeled relative permeability as a state function of both saturation (S) and phase connectivity (X). Pore network modeling (PNM) data, however, shows small differences in relative permeability for the same S-X value when approached from a different flow direction. This paper examines the impact of one additional Minkowski parameter (Mecke and Arns, 2005), the fluid-fluid interfacial area, on relative permeability to identify if that satisfactorily explains this discrepancy. We calculate the total fluid-fluid interfacial areas (IA) during two-phase (oil/water) flow in porous media using pore network modeling. The area is calculated from PNM simulations using the areas associated with corners and throats in pore elements of different shapes. The pore network is modeled after a Bentheimer sandstone, using square, triangular, and circular pore shapes. Simulations were conducted for numerous primary drainage and imbibition cycles at a constant contact angle of 0° for the wetting phase. Simultaneous measurements of capillary pressure, relative permeability, saturation, and phase connectivity are made for each displacement. Fluid-fluid interfacial area is calculated from the PNM capillary pressure, the fluid location in the pore elements, and the pore element dimensional data. The results show that differences in the relative permeability at the same (S,X) point is explained well by differences in the fluid-fluid interfacial area (IA). That is, for a larger change in IA at these intersection points, the permeability difference is greater. That difference in relative permeability approaches zero as the difference in IA approaches zero. This confirms that relative permeability can be modeled better as a unique function of S, X, and IA. The results also show that an increase in IA restricts flow decreasing the nonwetting (oil) phase permeability. This decrease is caused by an increase in the throat area fraction compared to the corner area as the total area IA increases. The wetting phase relative permeability, however, shows the inverse trend, in that its relative permeability is greater when IA becomes larger owing to a greater fraction of the total area associated with the corners. The area IA, however, impacts the nonwetting phase relative permeability more than the wetting phase relative permeability. Corner flow improves the wetting phase relative permeability because the wetting phase is continuous there. Finally, a sensitivity analysis shows that relative permeability a is more sensitive to change in S than they are for IA for the case studied implying that if only two parameters are used to model relative permeability it is better to choose S and X.

Engineering↗
DOE OSTI2025

Probing Exotic Cross-Shell Interactions at N = 28 with Single-Neutron Transfer on 47 K

Here, we present the first measurement of the 47 K ⁡(𝑑, 𝑝⁢𝛾)⁢ 48 K transfer reaction, performed in inverse kinematics using a reaccelerated beam of 47 K. The level scheme of 48 K has been greatly extended, with nine new bound excited states identified and spectroscopic factors deduced. Uniquely, the 47 K ⁡(𝑑, 𝑝) reaction gives access to nuclear states that are sensitive to the interaction of protons and neutrons in the widely spaced 1⁢𝑠 and 𝑓⁡𝑝 orbitals, respectively. Detailed comparisons with SDPF-U and SDPF-MU shell-model calculations reveal a number of discrepancies between theory and experiment. Intriguingly, a systematic overestimation of spectroscopic factors and a poor reproduction of the energies for 1 − states suggests that the mixing between the 𝜋⁢𝑠$^1_{1/2}$⁢𝑑$^4_{3/2}$ and 𝜋⁢𝑠$^2_{1/2}$⁢𝑑$^3_{3/2}$ proton configurations in 48 K is not correctly described using current interactions, challenging our description of light nuclei around the 𝑁 = 28 island of inversion.

Paxman, Charlie J. [Univ. of Surrey, Guildford (Un↗
DOE OSTI2020

Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration

In this work we present an ab initio investigation into the effect of monohydration on the interaction of uracil with low energy electrons. Electron attachment and photodetachment experimental studies have previously shown dramatic changes in uracil upon solvation with even a single water molecule, due to an inversion of the character of the ground state of the anion. Here we explore the interplay between the nonvalence and valence states of the uracil anion, as a function of geometry and site of solvation. Our model provides unambiguous interpretation of previous photoelectron studies, reproducing the binding energies and photoelectron images for bare uracil and a single isomer of the U•(H 2 O) 1 cluster. Furthermore, the results of this study provide insight into how electrons may attach to hydrated nucleobases. These results lay the foundations for further investigations into the effect of microhydration on the electronic structure and electron capture dynamics of nucleobases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Source-Resolved Inversion of Elemental Carbon Emissions in California Using Log-Space Bayesian Inference

Elemental carbon (EC), operationally quantified by thermal-optical analysis, is widely used as a proxy for black carbon (BC) relevant to short-term climate forcing and public health. Current EC emission inventories remain highly uncertain, with persistent discrepancies between bottom-up and top-down estimates. In this study, we develop a source-resolved, log-space Bayesian inversion framework applied to estimate California’s statewide EC emissions in 2019. By integrating surface EC measurements from the EPA’s Air Quality System network with high-resolution source contributions simulated by a chemical transport model, we identify a one-third underestimation in the existing statewide EC inventory, requiring an increase of the total from a prior of 8.58 [5.49–13.75] Gg year–1 to a posterior estimate of 12.78 [10.71–15.37] Gg year–1. This discrepancy is primarily driven by substantial underestimations in the power and industrial and off-road mobile sectors. Furthermore, population-weighted exposure analysis reveals a marked sectoral divergence between emission mass and health burden: off-road mobile sources dominate both emissions and exposure, accounting for 31% of statewide exposure, while residential wood combustion contributes 26% of total exposure despite comprising only 19% of total emissions, due to its source proximity to population. These findings underscore the need to update sector-specific EC speciation profiles and demonstrate that mitigation strategies targeting off-road mobile sources and residential wood combustion are critical for reducing EC-related health impacts in California.

Zhang, Jie↗
DOE OSTI2023

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Scattering solution of an interacting Hamiltonian for the electronic control of molecular spin qubits

We theoretically study how a scattered electron can entangle molecular spin qubits (MSQs). This requires solving the inelastic transport of a single electron through a scattering region described by a tight-binding interacting Hamiltonian. We accomplish this using a Green's-function solution. We can model realistic physical implementations of MSQs by parametrizing the tight-binding Hamiltonian with first-principles descriptions of magnetic anisotropy and exchange interactions. As a result, we find that, for two-MSQ systems with inversion symmetry, projective measurement of the spin degree of freedom of the scattered electron offers probabilistic control of the degree of entanglement between the MSQs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Nuclear spectroscopy with heavy ion nucleon knockout and (p,2p) reactions

Knockout reactions with heavy ion targets in inverse kinematics, as well as “quasifree” (p,2p) and (p,pn) reactions are useful tools for nuclear spectroscopy. We report calculations on ab initio many-body wave functions based on the no-core shell model to study the nucleon removal reactions in light nuclei, including beryllium, carbon, and oxygen isotopic chains, and explore the importance of using an ab initio method. Our study helps to clarify how the extraction of spectroscopic factors from the experiments depend on the details of the many-body wave functions being probed. We show that recent advances with the ab initio method can provide more insights on the spectroscopy information extracted from experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗