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At least 163 records · Page 9

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Assessment of thermally driven local structural phase changes in 1⁢𝑇′−MoTe 2

The role of layer disorder is important in establishing the topological phases of MoTe 2 . A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic details of the phase transition. An atomistic level study was conducted to investigate the local structure of the 1⁢𝑇′ and 𝑇 𝑑 phases of MoTe 2 by using the pair distribution function (PDF) technique. While the average structure exhibits an SPT and coexistence of phases as a function of temperature, the local structure showed the suppression of SPT. The sample retained its monoclinic structure at all temperatures in short-range order. A sharp PDF peak observed at short distances indicated a strong atom-atom correlation between the Mo and Te atoms within the Mo octahedra. In addition, a large-box modeling of the PDF data indicated a preferential motion of Te atoms towards 𝑐 axis at all temperatures. Structural defects, such as stacking faults, likely result in the coexistence of phases in the average structure and suppress the local SPT of MoTe 2 . These results are stepping stones to understand the long-debated origins of structural, vibrational, and electronic properties of MoTe 2 and similar transition metal dichalcogenides.

2-dimensional systems↗

DOE OSTI2024

Determining sulfur speciation in oxidatively crosslinked degradable polymers using sulfur K-edge X-ray absorption spectroscopy

A new family of water-degradable elastic polymers prepared by oxidative crosslinking of the parent polythionolactones shows promise in a broad range of applications, but the compositions of these materials elude conventional analytical methods. Here, in this work, we use sulfur K-edge X-ray absorption spectroscopy to quantify the amounts of thioether, disulfide, sulfone, sulfate ester, and thionoester in each polymer and to rule out the presence of several other functional groups, including sulfonate, thiosulfonate, sulfate, and sulfoxide. We rationalize this speciation as a function of linker flexibility in the context of sulfinyl cycloaddition reactions and propose a mechanism of aggregation for the oxidized polymers. Our results correlate with swelling ratios but not with porosity nor crosslink density measurements, demonstrating the importance of pairing mechanical and chemical techniques when characterizing heterogeneous organic polymers. Finally, we take advantage of the proximity of the gold M 4,5 -edges to the sulfur K-edge to analyze the binding and reactivity of Au(III) with the crosslinked polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Using Data-Science Approaches to Unravel Insights for Enhanced Transport of Lithium Ions in Single-Ion Conducting Polymer Electrolytes

Solid polymer electrolytes have yet to achieve the desired ionic conductivity (>1 mS/cm) near room temperature required for many applications. This target implies the need to reduce the effective energy barriers for ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical calculations to provide insights into ion transport in single-ion conductors (SICs) with a focus on lithium ion SICs. Through the analysis of temperature-dependent ionic conductivity data obtained from the literature, we evaluate different methods of extracting energy barriers for lithium transport. The traditional Arrhenius fit to the temperature-dependent ionic conductivity data indicates that the Meyer–Neldel rule holds for SICs. However, the values of the fitting parameters remain unphysical. Our modified approach based on recent work (Macromolecules 2023, 56, 15, 6051), which incorporates a fixed pre-exponential factor, reveals that the energy barriers exhibit temperature dependence over a wide range of temperatures. Using this approach, we identify anions leading to the energy barriers <30 kJ/mol, which include trifluoromethane sulfonimide (TFSI), fluoromethane sulfonimide (FSI), and boron-based organic anions. In our efforts to design the next generation of anions, which can exhibit the energy barriers <20 kJ/mol, we have performed density functional theory (DFT) based calculations to connect the chemical structures of boron-based anions via the binding energy of cation (lithium)-anion pairs with the experimentally derived effective energy barriers for ion hopping. Not only have we identified a correlation between the binding energy and the energy barriers, but we also propose a strategy to design new boron-based anions by using the correlation. This combined approach involving experiments and theoretical calculations is capable of facilitating the identification of promising new anions, which can exhibit ionic conductivity >1 mS/cm near room temperature, thereby expediting the development of novel superionic single-ion conducting polymer electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1981

The estimation of genetic divergence

Consideration is given to the criticism of Nei and Tateno (1978) of the REH (random evolutionary hits) theory of genetic divergence in nucleic acids and proteins, and to their proposed alternative estimator of total fixed mutations designated X2. It is argued that the assumption of nonuniform amino acid or nucleotide substitution will necessarily increase REH estimates relative to those made for a model where each locus has an equal likelihood of fixing mutations, thus the resulting value will not be an overestimation. The relative values of X2 and measures calculated on the basis of the PAM and REH theories for the number of nucleotide substitutions necessary to explain a given number of observed amino acid differences between two homologous proteins are compared, and the smaller values of X2 are attributed to (1) a mathematical model based on the incorrect assumption that an entire structural gene is free to fix mutations and (2) the assumptions of different numbers of variable codons for the X2 and REH calculations. Results of a repeat of the computer simulations of Nei and Tateno are presented which, in contrast to the original results, confirm the REH theory. It is pointed out that while a negative correlation is observed between estimations of the fixation intensity per varion and the number of varions for a given pair of sequences, the correlation between the two fixation intensities and varion numbers of two different pairs of sequences need not be negative. Finally, REH theory is used to resolve a paradox concerning the high rate of covarion turnover and the nature of general function sites as permanent covarions.

Holmquist, R.↗

NASA NTRS1993

The analytical representation of viscoelastic material properties using optimization techniques

This report presents a technique to model viscoelastic material properties with a function of the form of the Prony series. Generally, the method employed to determine the function constants requires assuming values for the exponential constants of the function and then resolving the remaining constants through linear least-squares techniques. The technique presented here allows all the constants to be analytically determined through optimization techniques. This technique is employed in a computer program named PRONY and makes use of commercially available optimization tool developed by VMA Engineering, Inc. The PRONY program was utilized to compare the technique against previously determined models for solid rocket motor TP-H1148 propellant and V747-75 Viton fluoroelastomer. In both cases, the optimization technique generated functions that modeled the test data with at least an order of magnitude better correlation. This technique has demonstrated the capability to use small or large data sets and to use data sets that have uniformly or nonuniformly spaced data pairs. The reduction of experimental data to accurate mathematical models is a vital part of most scientific and engineering research. This technique of regression through optimization can be applied to other mathematical models that are difficult to fit to experimental data through traditional regression techniques.

Hill, S. A.↗

DOE OSTI2025

Magnetic pair distribution function and half polarized neutron powder diffraction at the HB-2A powder diffractometer

Local magnetic order and anisotropy are often central for understanding fundamental behavior and emergent functional properties in quantum materials and beyond. Advances in neutron powder diffraction experiments and analysis tools now allow for quantitative determination. Here, we demonstrate this here with complementary total neutron scattering and polarized neutron measurements on the HB-2A neutron powder diffractometer at the High Flux Isotope Reactor (HFIR). In recent years, magnetic pair distribution function (mPDF) analysis has emerged as a powerful technique for probing local magnetic spin ordering of magnetic materials. This method can be broadly applied to any magnetic material but is particularly effective for studying systems with short-range magnetic order, such as materials with reduced dimensionality, geometrically frustrated magnets, thermoelectrics, multiferroics, and correlated paramagnets. Magnetic anisotropy often underpins the short-range order adopted. Half-polarized neutron powder diffraction (pNPD) can be used to determine the local susceptibility tensor on the magnetic sites to quantify the magnetic anisotropy. Combining the techniques of mPDF and pNPD can therefore provide valuable insights into local magnetic behavior. A series of measurements optimized for these techniques are presented as exemplar cases focused on frustrated materials where short-range order dominates, these include measurements to ultra-low temperature (<100 mK) not typically accessible for such experiments.

Half polarized neutron scattering↗

DOE OSTI2026

Cryogenic growth of aluminum: Structural morphology, optical properties, superconductivity, and microwave dielectric loss

We explore the molecular beam epitaxy synthesis of superconducting aluminum thin films grown on c-plane sapphire substrates at cryogenic temperatures of 6 K and compare their behavior with films synthesized at room temperature. We demonstrate that cryogenic growth increases structural disorder, producing crystalline grains that modify the optical, electrical, and superconducting properties of aluminum. We observe that cryogenic deposition changes the color of aluminum from fully reflective to yellow and correlate the pseudodielectric function and reflectance with structural changes in the film. We find that smaller grain sizes enhance the superconductivity of aluminum, increasing its critical temperature and critical field. We then estimate the superconducting gap and coherence length of Cooper pairs in aluminum in the presence of disorder. In conclusion, we fabricate superconducting microwave resonators on these films and find that, independently of the growth temperature, the system is dominated by two-level system loss with similar quality factors in the high- and low-power regimes. We further measure a higher kinetic inductance in the cryogenically grown films.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Characterization of a SiPM-based monolithic neutron scatter camera using dark counts

The Single Volume Scatter Camera (SVSC) Collaboration aims to develop portable neutron imaging systems for a variety of applications in nuclear non-proliferation. Conventional double-scatter neutron imagers are composed of several separate detector volumes organized in at least two planes. A neutron must scatter in two of these detector volumes for its initial trajectory to be reconstructed. As such, these systems typically have a large footprint and poor geometric efficiency. We report on the design and characterization of a prototype monolithic neutron scatter camera that is intended to significantly improve upon the geometrical shortcomings of conventional neutron cameras. The detector consists of a 50 mm×56 mm× 60 mm monolithic block of EJ-204 plastic scintillator instrumented on two faces with arrays of 64 Hamamatsu S13360-6075PE silicon photomultipliers (SiPMs). The electronic crosstalk is limited to < 5% between adjacent channels and < 0.1% between all other channel pairs. SiPMs introduce a significantly elevated dark count rate over PMTs, as well as correlated noise from after-pulsing and optical crosstalk. In this article, we characterize the dark count rate and optical crosstalk and present a modified event reconstruction likelihood function that accounts for them. We find that the average dark count rate per SiPM is 4.3 MHz with a standard deviation of 1.5 MHz among devices. The analysis method we employ to measure internal optical crosstalk also naturally yields the mean and width of the single-electron pulse height. Here, we calculate separate contributions to the width of the single-electron pulse-height from electronic noise and avalanche fluctuations. We demonstrate a timing resolution for a single-photon pulse to be (128 ± 4) ps. Finally, coincidence analysis is employed to measure external (pixel-to-pixel) optical crosstalk. We present a map of the average external crosstalk probability between 2×4 groups of SiPMs, as well as the in-situ timing characteristics extracted from the coincidence analysis. Further work is needed to characterize the performance of the camera at reconstructing single- and double-site interactions, as well as image reconstruction.

47 OTHER INSTRUMENTATION↗

NASA NTRS1989

The effect of higher than double excitations on the F + H2 to FH + H barrier

The averaged coupled-pair functional (ACPF) method is used to calculate the barrier height and saddle-point geometry for the reaction F + H2 yields FH + H. The theoretical basis of the calculation method is outlined, and results for both 7-electron and 9-electron correlations are presented in tables and shown to be consistent with a barrier of 1.65 kcal/mol. The ACPF results are found to be in good agreement with the Davidson-corrected multireference CI computations of Bauschlicher et al. (1988) and with the results obtained by Scuseria and Schaefer (1988) using a CI method which accounts for all single, double, triple, and quadruple excitations.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1980

Core noise investigation of the CF6-50 turbofan engine

The contribution of the standard production annular combustor to the far-field noise signature of the CF6-50 engine was investigated. Internal source locations were studied. Transfer functions were determined for selected pairs of combustor sensors and from two internal sensors to the air field. The coherent output power was determined in the far-field measurements, and comparisons of measured overall power level were made with component and engine correlating parameters.

Doyle, V. L.↗

NASA NTRS2003

Analog Binaural Circuits for Detecting and Locating Leaks

Very-large-scale integrated (VLSI) analog binaural signal-processing circuits have been proposed for use in detecting and locating leaks that emit noise in the ultrasonic frequency range. These circuits would be designed to function even in the presence of intense lower-frequency background noise that could include sounds associated with flow and pumping. Each of the proposed circuits would include the approximate electronic equivalent of a right and a left cochlea plus correlator circuits. A pair of transducers (microphones or accelerometers), corresponding to right and left ears, would provide the inputs to their respective cochleas from different locations (e.g., from different positions along a pipe). The correlation circuits plus some additional external circuits would determine the difference between the times of arrival of a common leak sound at the two transducers. Then the distance along the pipe from either transducer to the leak could be estimated from the time difference and the speed of sound along the pipe. If three or more pairs of transducers and cochlear/correlator circuits were available and could suitably be positioned, it should be possible to locate a leak in three dimensions by use of sound propagating through air.

Hartley, Frank T.↗

DOE OSTI2024

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Prediction and Experimental Verification of Electrolyte Solvation Structure from an OMol25-Trained Interatomic Potential

A molecular-level understanding of electrolyte solvation structure and ion–ion correlations is critical to developing next-generation battery chemistries. Atomistic simulation capabilities with sufficient accuracy, speed, and transferability to deliver reliable structural insights while avoiding arduous system-specific reparameterization are thus highly desirable. Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse data sets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000× faster than DFT. While previous MLIP training data sets with suitable elemental coverage for electrolytes have been based on inorganic materials, the Open Molecules 2025 (OMol25) data set provides large-scale molecular DFT MLIP training data with broad elemental coverage and specifically samples tens of millions of electrolyte configurations. Here, we integrate computational modeling with experimental validation to systematically assess the ability of large-scale MLIPs pretrained on materials data or on OMol25 to accurately resolve nanoscale structural organization and ion-solvation characteristics in Na-ion battery electrolytes across diverse physicochemical conditions and compositional regimes. We find that the OMol25-trained Universal Model of Atoms (UMA-OMol) predicts experimentally measured densities and X-ray structure factors in substantially better agreement compared to state-of-the-art models trained only on inorganic materials data. Using UMA-OMol, we further analyze systematic trends in solvation structure as a function of cation identity, anion chemistry, salt concentration, and solvent topology. We observe that increasing system temperature amplifies the heterogeneity within the solvation environment, perturbing cation–solvent interactions and promoting the formation of contact ion pairs (CIPs). Moreover, subtle variations in the solvent topology of glyme-based electrolytes cause pronounced changes in ion correlations and solvation structure. The experimental agreement and microscopic insights shown here position OMol25-trained MLIPs as a practical route to predictive, high-throughput electrolyte simulations beyond the limits of classical force fields and direct DFT molecular dynamics, serving as a powerful tool for accelerating the design of next-generation Na-ion battery electrolytes and beyond.

MLIPs↗

DOE OSTI2025

First measurement of symmetric cumulants of hexagonal flow harmonics in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Correlations between event-by-event fluctuations of anisotropic flow harmonics are measured in Pb-Pb collisions at a center-of-mass energy per nucleon pair of 5.02 TeV, as recorded by the ALICE detector at the LHC. This study presents correlations up to the hexagonal flow harmonic 𝑣 6 , which was measured for the first time. The magnitudes of these higher-order correlations are found to vary as a function of collision centrality and harmonic order. These measurements are compared to viscous hydrodynamic model calculations with EKRT initial conditions and to the iEBE-VISHNU model with T R ⁢ENTo initial conditions. The observed discrepancies between the data and the model calculations vary depending on the harmonic combinations. Due to the sensitivity of model parameters estimated with Bayesian analyses to these higher-order observables, the results presented in this work provide new and independent constraints on the initial conditions and transport properties in theoretical models used to describe the system created in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Diagrammatic Monte Carlo Approach to Real‐frequency Response Functions and the Spin‐Fermion Model of Hot Spots (Final Report)

This three‐year research project was focused on two outstanding condensed matter problems (i) Real‐frequency response functions in Coulomb systems at finite temperature, and Fermi surface (FS) reconstruction in the Spin-Fermion (SF) model. The uniform electron gas (jellium) model, describing electrons interacting via long‐range Coulomb forces on positive neutralizing background, is fundamentally important both for understanding the physics of correlated electrons and for formulation of the time‐dependent density functional theory (TDDFT). The spin-fermion model has found a wide range of applications in the physics of cuprates and iron‐based superconductors to explain the “strange metal" behavior and to suggest a possible pairing mechanism for high‐temperature superconductivity. The project’s goals were development and application of the Diagrammatic Monte Carlo (DiagMC) techniques for solving the above problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2012

Axisymmetric Flow Properties for Magnetic Elements of Differing Strength

Aspects of the structure and dynamics of the flows in the Sun's surface shear layer remain uncertain and yet are critically important for understanding the observed magnetic behavior. In our previous studies of the axisymmetric transport of magnetic elements we found systematic changes in both the differential rotation and the meridional flow over the course of Solar Cycle 23. Here we examine how those flows depend upon the strength (and presumably anchoring depth) of the magnetic elements. Line of sight magnetograms obtained by the HMI instrument aboard SDO over the course of Carrington Rotation 2097 were mapped to heliographic coordinates and averaged over 12 minutes to remove the 5-min oscillations. Data masks were constructed based on the field strength of each mapped pixel to isolate magnetic elements of differing field strength. We used Local Correlation Tracking of the unmasked data (separated in time by 1- to 8-hours) to determine the longitudinal and latitudinal motions of the magnetic elements. We then calculated average flow velocities as functions of latitude and longitude from the central meridian for approx 600 image pairs over the 27-day rotation. Variations with longitude indicate and characterize systematic errors in the flow measurements associated with changes in the signal from disk center to limb. Removing these systematic errors reveals changes in the axisymmetric flow properties that reflect changes in flow properties with depth in the surface shear layer.

Rightmire-Upton, Lisa↗

NASA NTRS2007

Robotic Vision-Based Localization in an Urban Environment

A system of electronic hardware and software, now undergoing development, automatically estimates the location of a robotic land vehicle in an urban environment using a somewhat imprecise map, which has been generated in advance from aerial imagery. This system does not utilize the Global Positioning System and does not include any odometry, inertial measurement units, or any other sensors except a stereoscopic pair of black-and-white digital video cameras mounted on the vehicle. Of course, the system also includes a computer running software that processes the video image data. The software consists mostly of three components corresponding to the three major image-data-processing functions: Visual Odometry This component automatically tracks point features in the imagery and computes the relative motion of the cameras between sequential image frames. This component incorporates a modified version of a visual-odometry algorithm originally published in 1989. The algorithm selects point features, performs multiresolution area-correlation computations to match the features in stereoscopic images, tracks the features through the sequence of images, and uses the tracking results to estimate the six-degree-of-freedom motion of the camera between consecutive stereoscopic pairs of images (see figure). Urban Feature Detection and Ranging Using the same data as those processed by the visual-odometry component, this component strives to determine the three-dimensional (3D) coordinates of vertical and horizontal lines that are likely to be parts of, or close to, the exterior surfaces of buildings. The basic sequence of processes performed by this component is the following: 1. An edge-detection algorithm is applied, yielding a set of linked lists of edge pixels, a horizontal-gradient image, and a vertical-gradient image. 2. Straight-line segments of edges are extracted from the linked lists generated in step 1. Any straight-line segments longer than an arbitrary threshold (e.g., 30 pixels) are assumed to belong to buildings or other artificial objects. 3. A gradient-filter algorithm is used to test straight-line segments longer than the threshold to determine whether they represent edges of natural or artificial objects. In somewhat oversimplified terms, the test is based on the assumption that the gradient of image intensity varies little along a segment that represents the edge of an artificial object.

Mchenry, Michael↗

DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗