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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Programmable exploration of magnetic states in Lieb-kagome interpolated lattices

We investigate a hybrid modeling framework in which a quantum annealer is used to simulate magnetic interactions in molecular qubit lattices inspired by experimentally realizable systems. Using phthalocyanine assemblies as a structurally constrained prototype, we model a continuous deformation from a Lieb to a kagome lattice, revealing frustration-driven disorder and magnetic field-induced reordering in the spin structure. Here, the goal is to show how a quantum annealer can operate as a physically instantiated, programmable platform to emulate experimentally relevant lattice deformations and produce observables in a manner analogous to an experimental measurement, enabling the characterization of magnetic arrangements beyond the reach of current molecular architectures. This surrogate modeling approach offers a pathway to explore and iteratively design tunable magnetic states in synthetic materials. The synthetic design, structural characterization, and quantum simulation framework established here defines a modular and scalable paradigm for probing the limits of engineered matter across chemistry, condensed matter, and quantum information science.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Experimental exploration of compressed beam dynamics in an energy recovery linac with comparison to simulations

The compact energy recovery linac (cERL) has been developed for industrial applications since 2017. Applications such as free electron laser require a compressed beam with a small energy spread and transverse emittance. The typical operation energy of cERL is an intermediate energy region close to 17.5 MeV; therefore, the electron bunch is easily affected by the longitudinal space-charge effects and the coherent synchrotron radiation wakefield effects. Bunch compression is demonstrated by optimizing a combination of a longitudinally chirped electron bunch and the arcs with nonzero R 56 parameters. When the bunch compression procedure is applied for a bunch charge of 60 pC, an increase in energy spread is observed at the short bunch length. We systematically explored the chirp phase to determine the best condition. The measurement results of the energy spread, bunch length, and transverse emittance were compared with the tracking simulation results to understand the compressed beam dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/C 60 Organic Photovoltaic System

The arrangement of organic molecules at the donor-acceptor interface in an organic photovoltaic (OPV) cell can have a strong effect on the generation of charge carriers and thereby cell performance. In this paper, we report the molecular-level exploration of the ensemble of interfacial donor-acceptor pair geometries and the charge-transfer (CT) rates to which they give rise. Our approach combines molecular-dynamics simulations, electronic structure calculations, machine learning, and rate theory. This approach is applied to the boron subphthalocyanine chloride (donor) and C 60 (acceptor) OPV system. In this work we find that the interface is dominated by a previously unreported donor-acceptor pair edge geometry, which contributes significantly to device performance in a manner that depends on the initial conditions. Quantitative relations between the morphology and CT rates are established, which can be used to advance the design of more efficient OPV devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Numerical exploration of spontaneous broken symmetries in multiorbital Hubbard models

Here, we study three proposals for broken symmetry in the cuprate pseudogap-oxygen antiferromagnetism, Theta(II) orbital loop currents, and circulating currents involving apex oxygens-through numerical exploration of multiorbital Hubbard models. Our numerically exact results show no evidence for the existence of oxygen antiferromagnetic order or the Theta(II) phase in the three-orbital Hubbard model. The model also fails to sustain an ordered current pattern even with the presence of additional apex oxygen orbitals. Thus, we conclude that it is difficult to stabilize the aforementioned phases in the multiorbital Hubbard models for parameters relevant to cuprate superconductors. However, the Theta(II) phase might be stabilized through explicit flux terms. We also found an enhanced propensity for circulating currents with such terms in calculations simulating applied stress or strain, which skew the copper-oxygen plane to resemble a kagome lattice. We propose an experimental viewpoint to shed additional light on this problem.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Exploring the origins of the Dzyaloshinskii-Moriya interaction in MnSi

By using magnetization and small-angle neutron scattering (SANS) measurements, we have investigated the magnetic behavior of the Mn 1-x Ir x Si system to explore the effect of increased carrier density and spin-orbit interaction on the magnetic properties of MnSi. We determine estimates of the spin wave stiffness and the Dzyalloshinski-Moriya (DM) interaction strength and compare with Mn 1-x Co x Si and Mn 1-x Fe x Si. Despite the large differences in atomic mass and size of the substituted elements, Mn 1-x Co x Si and Mn 1-x Ir x Si show nearly identical variations in their magnetic properties with substitution. We find a systematic dependence of the transition temperature, the ordered moment, the helix period, and the DM interaction strength with electron count for Mn 1-x Ir x Si, Mn 1-x Co x Si, and Mn 1-x Fe x Si, indicating that the magnetic behavior is primarily dependent upon the additional carrier density, rather than on the mass or size of the substituting species. This indicates that the variation in magnetic properties, including the DM interaction strength, is primarily controlled by the electronic structure, as Co and Ir are isovalent. Our work suggests that although the rigid band model of electronic structure, along with Moriya’s model of weak itinerant magnetism, describes this system surprisingly well, phenomenological models for the DM interaction strength are not adequate to describe this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Exploring the influence of bulk viscosity of QCD on dilepton tomography

The collective behavior of hadrons and of electromagnetic radiation in heavy-ion collisions has been widely used to study the properties of the quark-gluon plasma (QGP). Indeed this collectivity, as measured by anisotropic flow coefficients, can be used to constrain the transport properties of QGP. The goal of this contribution is to investigate the influence of the specific bulk viscosity (ζ/s) on dilepton production, both at Relativistic Heavy-Ion Collider and Large Hadron Collider energies. We explore the sensitivity of dileptons to dynamical features that bulk viscosity induces on the evolution of a strongly interacting medium, and highlight what makes them a valuable probe in the pursuit to also constrain ζ/s.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Exploring theoretical uncertainties in the hydrodynamic description of relativistic heavy-ion collisions

We explore theoretical uncertainties in the hydrodynamic description of relativistic heavy-ion collisions by examining the full nonlinear causality conditions and quantifying the second-order transport coefficients' role on flow observables. The causality conditions impose physical constraints on the maximum allowed values of inverse Reynolds numbers during the hydrodynamic evolution. Including additional second-order gradient terms in the Denicol-Niemi-Molnár-Rischke (DNMR) theory significantly shrinks the casual regions compared to those in the Israel-Stewart hydrodynamics. For Au + Au collisions, we find the variations of flow observables are small with and without imposing the necessary causality conditions, suggesting a robust extraction of the quark-gluon plasma's transport coefficients in previous model-to-data comparisons. However, sizable sensitivity is present in small p + Au collisions, which poses challenges to study the small systems' collectivity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Exploring new small system geometries in heavy ion collisions

Relativistic heavy ion collisions produce nuclei-sized droplets of quark-gluon plasma whose expansion is well described by viscous hydrodynamic calculations. Over the past half decade, this formalism was also found to apply to smaller droplets closer to the size of individual nucleons, as produced in p + p and p + A collisions. The hydrodynamic paradigm was further tested with a variety of collision species, including p + Au,d + Au, and 3 He + Au producing droplets with different geometries. Nevertheless, questions remain regarding the importance of pre-hydrodynamic evolution and the exact medium properties during the hydrodynamic evolution phase, as well as the applicability of alternative theories that argue the agreement with hydrodynamics is accidental. In this study we explore options for new collision geometries including p + O and O + O proposed for running at the Large Hadron Collider, as well as 4 He + Au,C + Au,O + Au, and 7,9 Be + Au at the Relativistic Heavy Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Exploring a cosmic-ray origin of the multiwavelength emission in M31

A recent detection of spatially extended gamma-ray emission in the central region of the Andromeda galaxy (M31) has led to several possible explanations being put forth, including dark matter annihilation and millisecond pulsars. Another possibility is that the emission in M31 can be accounted for with a purely astrophysical cosmic-ray (CR) scenario. This scenario would lead to a rich multiwavelength emission that can, in turn, be used to test it. Relativistic cosmic-ray electrons (CRe) in magnetic fields produce radio emission through synchrotron radiation, while x-rays and gamma rays are produced through inverse Compton scattering. Additionally, collisions of primary cosmic-ray protons (CRp) in the interstellar medium produce charged and neutral pions that then decay into secondary CRe (detectable through radiative processes) and gamma rays. Here, we explore the viability of a CR origin for multiwavelength emission in M31, taking into consideration three scenarios: a CR scenario dominated by primary CRe, one dominated by CRp and the resulting secondary CRe and gamma rays from neutral pion decay, and a final case in which both of these components exist simultaneously. Here, we find that the multicomponent model is the most promising, and is able to fit the multiwavelength spectrum for a variety of astrophysical parameters consistent with previous studies of M31 and of cosmic-ray physics. However, the CR power injection implied by our models exceeds the estimated CR power injection from typical astrophysical cosmic-ray sources such as supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Exploring low-energy neutrino physics with the Coherent Neutrino Nucleus Interaction Experiment

The Coherent Neutrino-Nucleus Interaction Experiment (CONNIE) uses low-noise fully depleted charge-coupled devices (CCDs) with the goal of measuring low-energy recoils from coherent elastic scattering ($\mathrm{CE}\mathcal{ν}\mathrm{NS}$) of reactor antineutrinos with silicon nuclei and testing nonstandard neutrino interactions (NSI). We report here the first results of the detector array deployed in 2016, considering an active mass 47.6 g (eight CCDs), which is operating at a distance of 30 m from the core of the Angra 2 nuclear reactor, with a thermal power of 3.8 GW. A search for neutrino events is performed by comparing data collected with the reactor on (2.1 kg-day) and reactor off (1.6 kg-day). The results show no excess in the reactor-on data, reaching the world record sensitivity down to recoil energies of about 1 keV (0.1 keV electron equivalent). A 95% confidence level limit for new physics is established at an event rate of 40 times the one expected from the standard model at this energy scale. The results presented here provide a new window to low-energy neutrino physics, allowing one to explore for the first time the energies accessible through the low threshold of CCDs. Finally, they will lead to new constraints on NSI from the $\mathrm{CE}\mathcal{ν}\mathrm{NS}$ of antineutrinos from nuclear reactors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Exploring the impact of high-precision top-quark pair production data on the structure of the proton at the LHC

The impact of recent LHC top-quark pair production single differential cross section measurements at 13 TeV collision energy on the structure of the proton is explored. In particular, the impact of these high-precision data on the gluon and other parton distribution functions (PDFs) of the proton at intermediate and large partonic momentum fraction x is analyzed. This study extends the CT18 global analysis framework to include these new data. The interplay between top-quark pair and inclusive jet production as well as other processes at the LHC, is studied. In addition, a study of the impact of scale choice on the theory description of the new 13 TeV t t ¯ measurements is performed. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2025

Exploring the interference between the atmospheric and solar neutrino oscillation subamplitudes

The interference between the atmospheric and solar neutrino oscillation subamplitudes is said to be responsible for C P violation () in neutrino appearance channels. More precisely, is generated by the interference between the parts of the neutrino oscillation amplitude that are C P even and C P odd: even or odd when the neutrino mixing matrix is replaced with its complex conjugate. This is the interference term, as it gives a contribution to the oscillation probability, the square of the amplitude, which is opposite in sign for neutrinos and antineutrinos and is unique. For this interference to be nonzero, at least two subamplitudes are required. There are, however, other interference terms, which are even under the above exchange, and these are the C P conserving () interference terms. In this paper, we explore in detail these interference terms and show that they cannot be uniquely defined, as one can move pieces of the amplitude from the atmospheric subamplitude to the solar subamplitude and vice versa. This freedom allows one to move the interference terms around, but does not let you eliminate them completely. We also show that there is a reasonable definition of the atmospheric and solar subamplitudes for the appearance channels such that in neutrino disappearance probability there is no atmospheric-solar interference term. However, with this choice, there is a interference term within the atmospheric sector. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Exploring entanglement and spectral split correlations in three-flavor collective neutrino oscillations

In environments with prodigious numbers of neutrinos, such as core-collapse supernovae, neutron star mergers, or the early Universe, neutrino-neutrino interactions are dynamically significant. They can dominate neutrino flavor evolution and force it to be nonlinear, causing collective neutrino oscillations. Such collective oscillations have been studied numerically, for systems with up to millions of neutrinos, using mean-field or one-particle effective approximations. However, such a system of interacting neutrinos is a quantum many-body system, wherein quantum correlations could play a significant role in the flavor evolution—thereby motivating the exploration of many-body treatments that follow the time evolution of these correlations. In many-body flavor evolution calculations with two neutrino flavors, the emergence of spectral splits in the neutrino energy distributions has been found to be correlated with the degree of quantum entanglement across the spectrum. In this work, for the first time, we investigate the emergence of spectral splits in the three-flavor many-body collective neutrino oscillations. We find that the emergence of spectral splits resembles the number and location found in the mean-field approximation but not in the width. Moreover, unlike in the two-flavor many-body calculations, we find that additional degrees of freedom make it more difficult to establish a correlation between the location of the spectral splits and the degree of quantum entanglement across the neutrino energy spectrum. The observation from the two-flavor case, that neutrinos nearest to the spectral split frequency exhibit the highest level of entanglement, is more difficult to ascertain in the three-flavor case because of the presence of multiple spectral splits across different pairwise combinations of flavor and/or mass states. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Inverted initial conditions: Exploring the growth of cosmic structure and voids

We introduce and explore “paired” cosmological simulations. A pair consists of an A and B simulation with initial conditions related by the inversion δ A (x,t initial ) = –δ B (x,t initial ) (underdensities substituted for overdensities and vice versa). We argue that the technique is valuable for improving our understanding of cosmic structure formation. The A and B fields are by definition equally likely draws from ΛCDM initial conditions, and in the linear regime evolve identically up to the overall sign. As nonlinear evolution takes hold, a region that collapses to form a halo in simulation A will tend to expand to create a void in simulation B. Applications include (i) contrasting the growth of A-halos and B-voids to test excursion-set theories of structure formation, (ii) cross-correlating the density field of the A and B universes as a novel test for perturbation theory, and (iii) canceling error terms by averaging power spectra between the two boxes. Furthermore, generalizations of the method to more elaborate field transformations are suggested.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Exploration of thermal counterflow in He II using particle tracking velocimetry

Flow visualization using particle image velocimetry (PIV) and particularly particle tracking velocimetry (PTV) has been applied to thermal counterflow in He II for nearly two decades now, but the results remain difficult to interpret because tracer particle motion can be influenced by both the normal fluid and superfluid components of He II as well as the quantized vortex tangle. For instance, in one early experiment it was observed (using PTV) that tracer particles move at the normal fluid velocity v n , while in another it was observed (using PIV) that particles move at v n /2. Besides the different visualization methods, the range of applied heat flux investigated by these experiments differed by an order of magnitude. To resolve this apparent discrepancy and explore the statistics of particle motion in thermal counterflow, we apply the PTV method to a wide range of heat flux at a number of different fluid temperatures. In our analysis, we introduce a scheme for analyzing the velocity of particles presumably moving with the normal fluid separately from those presumably influenced by the quantized vortex tangle. Our results show that for lower heat flux there are two distinct peaks in the streamwise particle velocity probability density function (PDF), with one centered at the normal fluid velocity v n (named G2 for convenience) while the other is centered near v n /2 (G1). For higher heat flux there is a single peak centered near v n /2 (G3). Using our separation scheme, we show quantitatively that there is no size difference between the particles contributing to G1 and G2. We also show that nonclassical features of the transverse particle velocity PDF arise entirely from G1, while the corresponding PDF for G2 exhibits the classical Gaussian form. The G2 transverse velocity fluctuation, backed up by second sound attenuation in decaying counterflow, suggests that large-scale turbulence in the normal fluid is absent from the two-peak region. We offer a brief discussion of the physical mechanisms that may be responsible for our observations, revealing that G1 velocity fluctuations may be linked to fluctuations of quantized vortex line velocity, and suggest a number of numerical simulations that may reveal the underlying physics in detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics

Here, to compete with existing and more mature solar cell technologies such as crystalline Si, thin-film photovoltaics require optimization of every aspect in the device heterostructure to reach maximum efficiencies and cost effectiveness. For absorbers like CdTe, Cu(In,Ga)Se 2 (CIGSe), and Cu 2 ZnSn(S,Se) 4 (CZTSSe), improving the n-type buffer layer partner beyond conventional CdS is one avenue that can reduce photocurrent losses and improve overall performance. Here, we use first-principles calculations based on hybrid functionals to explore alloys spanning the Cd-, Zn-, O-, and S-containing phase space to identify compositions that may be superior to common buffers like pure CdS or Zn(O,S). We address issues highly correlated with device performance such as lattice-matching for improved buffer-absorber epitaxy and interface quality, dopability, the band gap for reduced absorption losses in the buffer, and the conduction-band offsets shown to facilitate improved charge separation from photoexcited carriers. We supplement our analysis with device-level simulations as parameterized from our calculations and real devices to assess our conclusions of low-Zn and O content buffers showing improved performance with respect to CdS buffers.

14 SOLAR ENERGY↗
DOE OSTI2024

RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures

The Protein Data Bank (PDB) was established as the first open-access digital data resource in biology and medicine in 1971 with seven X-ray crystal structures of proteins. Today, the PDB houses >210 000 experimentally determined, atomic level, 3D structures of proteins and nucleic acids as well as their complexes with one another and small molecules ( e.g. approved drugs, enzyme cofactors). These data provide insights into fundamental biology, biomedicine, bioenergy and biotechnology. They proved particularly important for understanding the SARS-CoV-2 global pandemic. The US-funded Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) and other members of the Worldwide Protein Data Bank (wwPDB) partnership jointly manage the PDB archive and support >60 000 `data depositors' (structural biologists) around the world. wwPDB ensures the quality and integrity of the data in the ever-expanding PDB archive and supports global open access without limitations on data usage. The RCSB PDB research-focused web portal at https://www.rcsb.org/ (RCSB.org) supports millions of users worldwide, representing a broad range of expertise and interests. In addition to retrieving 3D structure data, PDB `data consumers' access comparative data and external annotations, such as information about disease-causing point mutations and genetic variations. RCSB.org also provides access to >1 000 000 computed structure models (CSMs) generated using artificial intelligence/machine-learning methods. To avoid doubt, the provenance and reliability of experimentally determined PDB structures and CSMs are identified. Related training materials are available to support users in their RCSB.org explorations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Explainable AI for Multivariate Time Series Pattern Exploration: Latent Space Visual Analytics With Temporal Fusion Transformer and Variational Autoencoders in Power Grid Event Diagnosis

Detecting and analyzing complex patterns in multivariate time-series data is crucial for decision-making in urban and environmental system operations. However, challenges arise from the high dimensionality, intricate complexity, and interconnected nature of complex patterns, which hinder the understanding of their underlying physical processes. Existing AI methods often face limitations in interpretability, computational efficiency, and scalability, reducing their applicability in real-world scenarios. This paper proposes a novel visual analytics framework that integrates two generative AI models, Temporal Fusion Transformer (TFT) and Variational Autoencoders (VAEs), to reduce complex patterns into lower-dimensional latent spaces and visualize them in 2D using dimensionality reduction techniques such as PCA, t-SNE, and UMAP with DBSCAN. These visualizations, presented through coordinated and interactive views and tailored glyphs, enable intuitive exploration of complex multivariate temporal patterns, identifying patterns’ similarities and uncover their potential correlations for a better interpretability of the AI outputs. The framework is demonstrated through a case study on power grid signal data, where it identifies multi-label grid event signatures, including faults and anomalies with diverse root causes. Additionally, novel metrics and visualizations are introduced to validate the models and assess the performance, efficiency, and consistency of latent maps generated by VAE, which have been utilized in prior studies for latent space cartography and used as a benchmark in this study, and the emerging TFT architecture under various configurations. These analyses provide actionable insights for model parameter tuning and reliability improvements. Comparative results highlight that TFT achieves shorter run times and superior scalability to diverse time-series data shapes compared to VAE. This work advances fault diagnosis in multivariate time series, fostering explainable AI to support critical system operations.

Explainable AI↗