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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport

Open-shell π-conjugated systems have emerged as promising molecular wires that can sustain unusually high low-bias conductance over tens of nanometers. However, predictive design rules remain limited because near-degeneracy and spin polarization give rise to correlated electronic states that are not reliably captured by standard density functional theory and Landauer transport descriptions. Here, we establish physically transparent design rules for long-range, weakly length-dependent charge transport based on the interplay between bond-length alternation and electron–electron interactions. Using a fully correlated transport framework that combines density matrix renormalization group calculations with nonequilibrium Green’s function embedding, we show that weak dimerization maintains spatially extended edge states, while moderate on-site interaction stabilizes open-shell character without excessively separating transport-relevant resonances. This balance yields zero-bias transmission that is largely insensitive to molecular length, providing a route to connect chemically tunable structure to correlated transport beyond mean-field descriptions.

Charge transport↗
DOE OSTI2016

Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule

Obtaining the correct potential energy curves for the dissociation of multiple bonds is a challenging problem for ab initio methods which are affected by the choice of a spin-restricted reference function. Coupled cluster (CC) methods such as CCSD (coupled cluster singles and doubles model) and CCSD(T) (CCSD + perturbative triples) correctly predict the geometry and properties at equilibrium but the process of bond dissociation, particularly when more than one bond is simultaneously broken, is much more complicated. New modifications of CC theory suggest that the deleterious role of the reference function can be diminished, provided a particular subset of terms is retained in the CC equations. The Distinguishable Cluster (DC) approach of Kats and Manby [J. Chem. Phys. 139, 021102 (2013)], seemingly overcomes the deficiencies for some bond-dissociation problems and might be of use in quasi-degenerate situations in general. DC along with other approximate coupled cluster methods such as ACCD (approximate coupled cluster doubles), ACP-D45, ACP-D14, 2CC, and pCCSD(α, β) (all defined in text) falls under a category of methods that are basically obtained by the deletion of some quadratic terms in the double excitation amplitude equation for CCD/CCSD (coupled cluster doubles model/coupled cluster singles and doubles model). Here these approximate methods, particularly those based on the DC approach, are studied in detail for the nitrogen molecule bond-breaking. The N{sub 2} problem is further addressed with conventional single reference methods but based on spatial symmetry-broken restricted Hartree–Fock (HF) solutions to assess the use of these references for correlated calculations in the situation where CC methods using fully symmetry adapted SCF solutions fail. The distinguishable cluster method is generalized: 1) to different orbitals for different spins (unrestricted HF based DCD and DCSD), 2) by adding triples correction perturbatively (DCSD(T)) and iteratively (DCSDT-n), and 3) via an excited state approximation through the equation of motion (EOM) approach (EOM-DCD, EOM-DCSD). The EOM-CC method is used to identify lower-energy CC solutions to overcome singularities in the CC potential energy curves. It is also shown that UHF based CC and DC methods behave very similarly in bond-breaking of N{sub 2}, and that using spatially broken but spin preserving SCF references makes the CCSD solutions better than those for DCSD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Spatial Multiplication Model as an alternative to the Point Model in Neutron Multiplicity Counting

The point model is commonly used in neutron multiplicity counting to relate the correlated neutron detection rates (singles, doubles, triples) to item properties (mass, (α,n) reaction rate and neutron multiplication). The point model assumes that the probability that a neutron will induce fission is a constant across the physical extent of the item. However, in reality, neutrons near the center of an item have a greater probability of inducing fission then items near the edges. As a result, the neutron multiplication has a spatial distribution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Evolution and sign control of square-wave-like anisotropic magneto-resistance in spatially confined La{sub 0.3}Pr{sub 0.4}Ca{sub 0.3}MnO{sub 3}/LaAlO{sub 3}(001) manganite thin films

We investigated magneto-transport properties of a compressively strained spatially confined La{sub 0.3}Pr{sub 0.4}Ca{sub 0.3}MnO{sub 3} (LPCMO) thin film micro-bridge deposited on LaAlO{sub 3}. Angular dependence of the magneto-resistance R(θ) of this bridge, where θ is the angle between the magnetic field and the current directions in the film plane, exhibits sharp positive and negative percolation jumps near T{sub MIT}. The sign and the magnitude of these jumps can be tuned using the magnetic field. Such behavior has not been observed in LPCMO micro-bridges subjected to tensile strain, indicating a correlation between the type of the lattice strain, the distribution of electronic domains, and the anisotropic magneto-resistance in spatially confined manganite systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Strong correlations and orbital texture in single-layer 1T-TaSe2

© 2020, The Author(s), under exclusive licence to Springer Nature Limited. Strong electron correlation can induce Mott insulating behaviour and produce intriguing states of matter such as unconventional superconductivity and quantum spin liquids. Recent advances in van der Waals material synthesis enable the exploration of Mott systems in the two-dimensional limit. Here we report characterization of the local electronic properties of single- and few-layer 1T-TaSe2 via spatial- and momentum-resolved spectroscopy involving scanning tunnelling microscopy and angle-resolved photoemission. Our results indicate that electron correlation induces a robust Mott insulator state in single-layer 1T-TaSe2 that is accompanied by unusual orbital texture. Interlayer coupling weakens the insulating phase, as shown by reduction of the energy gap and quenching of the correlation-driven orbital texture in bilayer and trilayer 1T-TaSe2. This establishes single-layer 1T-TaSe2 as a useful platform for investigating strong correlation physics in two dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Mammograms restoration by using Wiener filter

Restoration of digital mammograms, as a pre-processing tool, using deconvolution procedures, is analysed. It implies, knowing Modulation Transfer Function (MTF) of the mammography device and the estimation of the mammogram’s noise. Wiener filter is used, as the most objective in mammograms restoration by deconvolution. Using MATLAB program the deconvolution procedures are conducted in two ways with different level of approximation. The first method approximates the noise/signal power ratio by a constant and the second method uses autocorrelation functions of the noise and signals. Abilities and limitations of the methods are analysed and checked by using the raw images of the bar-pattern due to better visualisation of the obtained results. The raw images are obtained at a Computed Radiography (CR) mammography device in Clinical Centre in Podgorica. It is found that quality of the restored image highly depends of knowledge of type and magnitude of noise. In the both methods spatial resolution of the restored images are improved, but much better in a case where autocorrelation functions of the noise and signal are used. This procedure is proposed as an objective pre-processing tool to put back imperfectness of mammography devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Correlating dynamic strain and photoluminescence of solid-state defects with stroboscopic x-ray diffraction microscopy

Abstract Control of local lattice perturbations near optically-active defects in semiconductors is a key step to harnessing the potential of solid-state qubits for quantum information science and nanoscale sensing. We report the development of a stroboscopic scanning X-ray diffraction microscopy approach for real-space imaging of dynamic strain used in correlation with microscopic photoluminescence measurements. We demonstrate this technique in 4H-SiC, which hosts long-lifetime room temperature vacancy spin defects. Using nano-focused X-ray photon pulses synchronized to a surface acoustic wave launcher, we achieve an effective time resolution of ~100 ps at a 25 nm spatial resolution to map micro-radian dynamic lattice curvatures. The acoustically induced lattice distortions near an engineered scattering structure are correlated with enhanced photoluminescence responses of optically-active SiC quantum defects driven by local piezoelectric effects. These results demonstrate a unique route for directly imaging local strain in nanomechanical structures and quantifying dynamic structure-function relationships in materials under realistic operating conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electronic and Morphological Inhomogeneities in Pristine and Deteriorated Perovskite Photovoltaic Films

We perform scanning microwave microscopy (SMM) to study the spatially varying electronic properties and related morphology of pristine and degraded methylammonium lead-halide (MAPI) perovskite films fabricated under different ambient humidity. Here, we find that higher processing humidity leads to the emergence of increased conductivity at the grain boundaries but also correlates with the appearance of resistive grains that contain PbI 2 . Deteriorated films show larger and increasingly insulating grain boundaries as well as spatially localized regions of reduced conductivity within grains. These results suggest that while humidity during film fabrication primarily benefits device properties due to the passivation of traps at the grain boundaries and self-doping, it also results in the emergence of PbI 2 -containing grains. We further establish that MAPI film deterioration under ambient conditions proceeds via the spatially localized breakdown of film conductivity, both at grain boundaries and within grains, due to local variations in susceptibility to deterioration. These results confirm that PbI 2 has both beneficial and adverse effects on device performance and provide new means for device optimization by revealing spatial variations in sample conductivity as well as morphological differences in resistance to sample deterioration.

14 SOLAR ENERGY↗
DOE OSTI2024

AI-NERD: Elucidation of relaxation dynamics beyond equilibrium through AI-informed X-ray photon correlation spectroscopy

Abstract Understanding and interpreting dynamics of functional materials in situ is a grand challenge in physics and materials science due to the difficulty of experimentally probing materials at varied length and time scales. X-ray photon correlation spectroscopy (XPCS) is uniquely well-suited for characterizing materials dynamics over wide-ranging time scales. However, spatial and temporal heterogeneity in material behavior can make interpretation of experimental XPCS data difficult. In this work, we have developed an unsupervised deep learning (DL) framework for automated classification of relaxation dynamics from experimental data without requiring any prior physical knowledge of the system. We demonstrate how this method can be used to accelerate exploration of large datasets to identify samples of interest, and we apply this approach to directly correlate microscopic dynamics with macroscopic properties of a model system. Importantly, this DL framework is material and process agnostic, marking a concrete step towards autonomous materials discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Transitions of cloud-topped marine boundary layers characterized by AIRS, MODIS, and a large eddy simulation model

Cloud top entrainment instability (CTEI) is a hypothesized positive feedback between entrainment mixing and evaporative cooling near the cloud top. Previous theoretical and numerical modeling studies have shown that the persistence or breakup of marine boundary layer (MBL) clouds may be sensitive to the CTEI parameter. Collocated thermodynamic profile and cloud observations obtained from the Atmospheric Infrared Sounder (AIRS) and Moderate Resolution Imaging Spectroradiometer (MODIS) instruments are used to quantify the relationship between the CTEI parameter and the cloud-topped MBL transition from stratocumulus to trade cumulus in the northeastern Pacific Ocean. Results derived from AIRS and MODIS are compared with numerical results from the UCLA large eddy simulation (LES) model for both well-mixed and decoupled MBLs. The satellite and model results both demonstrate a clear correlation between the CTEI parameter and MBL cloud fraction. Despite fundamental differences between LES steady state results and the instantaneous snapshot type of observations from satellites, significant correlations for both the instantaneous pixel-scale observations and the long-term averaged spatial patterns between the CTEI parameter and MBL cloud fraction are found from the satellite observations and are consistent with LES results. This suggests the potential of using AIRS and MODIS to quantify global and temporal characteristics of the cloud-topped MBL transition.

Yue, Qing↗
DOE OSTI2024

Interpretation of large‐scale, long‐term electrical geophysical monitoring guided by a process simulation

Abstract Surface electrical resistivity tomography (ERT) was used at a waste site to monitor vadose zone changes in electrical properties as a proxy for contaminant flux over a span of 17 years. The BC Cribs and Trenches (BCCT) site at the Hanford site contains 20 disposal trenches and six disposal cribs. Wastes include a large inventory of technetium‐99 and large masses of nitrate and uranium‐238. ERT data were collected along 41 profiles in 2005 to characterize regions of elevated bulk electrical conductivity (BEC) associated with past liquid waste discharges. Previous analyses performed on samples from four boreholes showed a high correlation between nitrate concentration and BEC. In 2022, ERT data were re‐collected along the same profiles and six additional profiles in an area not previously surveyed. Compared to background uncontaminated areas, BEC was higher in contaminated areas at the waste sites. Given the correlation between nitrate concentration and BEC previously found at this site, ERT images show the spatial distribution and relative ionic concentration of vadose zone contaminants at BCCT. Between 2005 and 2022, ERT difference images showed a decrease in BEC surrounding most waste sites, with exceptions where there were known anthropogenic surface changes. An evaluation of recharge‐driven nitrate migration using synthetic flow and transport simulations showed that downward migration causes a decrease in BEC from the decrease in ionic strength at the trailing end of the plume where contaminants migrated downward. From this, we interpret ERT difference images as showing the predominant regions of downward ion flux.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Emerging hierarchical dislocation structures: Insights from scanning electron microscopy-electron backscatter diffraction in situ tensile testing and multifractal analysis

Understanding the evolution of dislocation structures during plastic deformation is critical for predicting the mechanical performance of metallic materials. In this work, we applied in situ scanning electron microscopy/electron backscatter diffraction tensile testing combined with multifractal (MF) analysis to assess deformation-induced dislocation structure evolution in solution-annealed 304 L stainless steel, both in its as-received and neutron-irradiated states (5.4 displacements per atom). The analysis of kernel average misorientation patterns revealed the formation of hierarchical dislocation arrangements that exhibit clear MF scaling behavior. Despite pronounced visual differences between nonirradiated and irradiated specimens—most notably, the appearance of dislocation channels after irradiation—the singularity spectra suggest that both conditions give rise to similar underlying hierarchical structures. MF analysis provides a quantitative measure of the spatial complexity and self-organization of dislocation patterns, highlighting the accelerated emergence and evolution of the dislocation structures in irradiated polycrystalline materials, as well as the limitation of their spatial extent. The findings indicate that irradiation not only modifies microstructure but also alters correlation-driven dislocation organization. More generally, they demonstrate that MF analysis is a powerful tool for probing mesoscale deformation mechanisms.

Dislocation structures↗
DOE OSTI2017

Local and global Λ polarization in a vortical fluid

We compute the fermion spin distribution in the vortical fluid created in off-central high energy heavy-ion collisions. We employ the event-by-event (3+1)D viscous hydrodynamic model. The spin polarization density is proportional to the local fluid vorticity in quantum kinetic theory. As a result of strong collectivity, the spatial distribution of the local vorticity on the freeze-out hyper-surface strongly correlates to the rapidity and azimuthal angle distribution of fermion spins. We investigate the sensitivity of the local polarization to the initial fluid velocity in the hydrodynamic model and compute the global polarization of Λ hyperons by the AMPT model. The energy dependence of the global polarization agrees with the STAR data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Anomalously slow hot carrier cooling and insulator-to-metal transition in a photo-doped Mott insulator

Photo-doped Mott insulators can exhibit novel photocarrier transport and relaxation dynamics and non-equilibrium phases. However, time-resolved real-space imaging of these processes are still lacking. Here, we use scanning ultrafast electron microscopy (SUEM) to directly visualize the spatial-temporal evolution of photoexcited species in a spin-orbit assisted Mott insulator α-RuCl 3 . At low optical fluences, we observe extremely long hot photocarrier transport time over one nanosecond, almost an order of magnitude longer than any known values in conventional semiconductors. At higher optical fluences, we observe nonlinear features suggesting a photo-induced insulator-to-metal transition, which is unusual in a large-gap Mott insulator. Our results demonstrate the rich physics in a photo-doped Mott insulator that can be extracted from spatial-temporal imaging and showcase the capability of SUEM to sensitively probe photoexcitations in strongly correlated electron systems.

42 ENGINEERING↗
DOE OSTI2018

Ultrastructural and SINS analysis of the cell wall integrity response of Aspergillus nidulans to the absence of galactofuranose

With lethal opportunistic fungal infections on the rise, it is imperative to explore new methods to examine virulence mechanisms. The fungal cell wall is crucial for both the virulence and viability of Aspergillus nidulans. One wall component, Galf, has been shown to contribute to important fungal processes, integrity of the cell wall and pathogenesis. Here in this paper, we explore gene deletion strains lacking the penultimate enzyme in Galf biosynthesis (ugmAΔ) and the protein that transports Galf for incorporation into the cell wall (ugtAΔ). In applying gene deletion technology to the problem of cell wall integrity, we have employed multiple micro- and nano-scale imaging tools, including confocal fluorescence microscopy, electron microscopy, X-Ray fluorescence and atomic force microscopy. Atomic force microscopy allows quantification of ultrastructural cell wall architecture while near-field infrared spectroscopy provides spatially resolved chemical signatures, both at the nanoscale. Here, for the first time, we demonstrate correlative data collection with these two emerging modalities for the multiplexed in situ study of the nanoscale architecture and chemical composition of fungal cell walls.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

A Gaussian graphical model approach to climate networks

Distinguishing between direct and indirect connections is essential when interpreting network structures in terms of dynamical interactions and stability. When constructing networks from climate data the nodes are usually defined on a spatial grid. The edges are usually derived from a bivariate dependency measure, such as Pearson correlation coefficients or mutual information. Thus, the edges indistinguishably represent direct and indirect dependencies. Interpreting climate data fields as realizations of Gaussian Random Fields (GRFs), we have constructed networks according to the Gaussian Graphical Model (GGM) approach. In contrast to the widely used method, the edges of GGM networks are based on partial correlations denoting direct dependencies. Furthermore, GRFs can be represented not only on points in space, but also by expansion coefficients of orthogonal basis functions, such as spherical harmonics. This leads to a modified definition of network nodes and edges in spectral space, which is motivated from an atmospheric dynamics perspective. We construct and analyze networks from climate data in grid point space as well as in spectral space, and derive the edges from both Pearson and partial correlations. Network characteristics, such as mean degree, average shortest path length, and clustering coefficient, reveal that the networks posses an ordered and strongly locally interconnected structure rather than small-world properties. Despite this, the network structures differ strongly depending on the construction method. Straightforward approaches to infer networks from climate data while not regarding any physical processes may contain too strong simplifications to describe the dynamics of the climate system appropriately.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

An energy-resolved atomic scanning probe

We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational, definition of the LDOS for both interacting and non-interacting systems: it is the rate at which particles can be siphoned from the system of interest by a narrow energy band of non-interacting states contacted locally to the many-body system of interest. Ultracold atoms in optical lattices are a natural platform for implementing this broad concept to visualize the energy and spatial dependence of the atom density in interacting, inhomogeneous lattices. This includes models of strongly correlated condensed matter systems, as well as ones with non-trivial topologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Novel internal measurements of ion cyclotron frequency range fast-ion driven modes

Abstract Novel internal measurements and analysis of ion cyclotron frequency range fast-ion driven modes in DIII-D are presented. Observations, including internal density fluctuation ( n ~ ) measurements obtained via Doppler backscattering, are presented for modes at low harmonics of the ion cyclotron frequency localized in the edge. The measurements indicate that these waves, identified as coherent ion cyclotron emission (ICE), have high wave number, k ⊥ ρ fast ≳ 1, consistent with the cyclotron harmonic wave branch of the magnetoacoustic cyclotron instability, or electrostatic instability mechanisms. Measurements show extended spatial structure (at least ∼1/6 the minor radius). These edge ICE modes undergo amplitude modulation correlated with edge localized modes (ELM) that is qualitatively consistent with expectations for ELM-induced fast-ion transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗