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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Causality constraints on corrections to the graviton three-point coupling

In this paper, we consider higher derivative corrections to the graviton three-point coupling within a weakly coupled theory of gravity. Lorentz invariance allows further structures beyond the one present in the Einstein theory. We argue that these are constrained by causality. We devise a thought experiment involving a high energy scattering process which leads to causality violation if the graviton three-point vertex contains the additional structures. This violation cannot be fixed by adding conventional particles with spins J ≤ 2. But, it can be fixed by adding an in finite tower of extra massive particles with higher spins, J > 2. In AdS theories this implies a constraint on the conformal anomaly coefficients |$\frac{a-c}{c}$|≲ $\frac{1}{2}$ ${^Δ}_{gap}$ in terms of Δgap, the dimension of the lightest single trace operator with spin J > 2. Lastly, for inflation, or de Sitter-like solutions, it indicates the existence of massive higher spin particles if the gravity wave non-gaussianity deviates significantly from the one computed in the Einstein theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The inversion formula and 6j symbol for 3d fermions

In this work we study the 6 j symbol of the 3 d conformal group for fermionic operators. In particular, we study 4-point functions containing two fermions and two scalars and also those with four fermions. By using weight-shifting operators and harmonic analysis for the Euclidean conformal group, we relate these spinning 6 j symbols to the simpler 6 j symbol for four scalar operators. As one application we use these techniques to compute 3 d mean field theory (MFT) OPE coefficients for fermionic operators. We then compute corrections to the MFT spectrum and couplings due to the inversion of a single operator, such as the stress tensor or a low-dimension scalar. These results are valid at finite spin and extend the perturbative large spin analysis to include non-perturbative effects in spin.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Lattice constant prediction of defective rare earth titanate perovskites

Engineering defective structures in an attempt to modify properties is an established technique in materials chemistry, yet, no models exist which can predict the structure of perovskite compounds containing extrinsic point defects such as vacancies. An empirically derived predictive model, based solely on chemical composition and published ionic radii has been developed. Effective vacancy sizes were derived both empirically from an existing model for pseudocubic lattice-constants, as well as experimentally, from average bond lengths calculated from neutron diffraction data. Compounds of lanthanum-doped barium titanate and strontium-doped magnesium titanate were synthesized with vacancies engineered on the A and B sites. Effective vacancy sizes were then used in empirical models to predict changes in lattice constants. Experimentally refined bond lengths used in the derivation of an effective vacancy size seemed to overestimate the effect of the point defects. Conversely, using calculated vacancy sizes, derived from a previously reported predictive model, showed significant improvements in the prediction of the pseudocubic perovskite lattice. - Graphical abstract: Atomistic model of Sr{sub 0.3}Nd{sub 0.7}Mg{sub 0.35}Ti{sub 0.65}O{sub 3} and Rietveld refinement of neutron diffraction data. - Highlights: • Defective perovskites were synthesized using the organic steric entrapment method. • Oxygen tilt systems were solved through X-ray, electron, and neutron diffraction. • An effective vacancy size for the cations was calculated from experimental bond lengths. • Discrepancies between Shannon radii and experimental measurements are explored. • An empirical model for predicting a{sub pc}, with an absolute error of 0.20%, was developed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Three dimensional cluster analysis for atom probe tomography using Ripley’s K-function and machine learning

The size and structure of spatial molecular and atomic clustering can significantly impact material properties and is therefore important to accurately quantify. Ripley’s K-function (K(r)), a measure of spatial correlation, can be used to perform such quantification when the material system of interest can be represented as a marked point pattern. This work demonstrates how machine learning models based on K (r)-derived metrics can accurately estimate cluster size and intra-cluster density in simulated three dimensional (3D) point patterns containing spherical clusters of varying size; over 90% of model estimates for cluster size and intra-cluster density fall within 11% and 18% error of the true values, respectively. These K (r)-based size and density estimates are then applied to an experimental APT reconstruction to characterize MgZn clusters in a 7000 series aluminum alloy. Here we find that the estimates are more accurate, consistent, and robust to user interaction than estimates from the popular maximum separation algorithm. Using K (r) and machine learning to measure clustering is an accurate and repeatable way to quantify this important material attribute.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 2. Quantitative Moisture Dynamics Estimation Model

Abstract The long‐term containment of high‐level radioactive waste in geological disposal repositories relies on Engineered Barrier Systems (EBS), with bentonite clay emerging as a candidate material due to its unique properties. Understanding moisture dynamics within bentonite buffers is crucial for EBS performance, as it directly influences the material's swelling capacity, thermal and hydraulic conductivity, mechanical properties, and long‐term evolution under complex thermal‐hydrological‐mechanical (THM) processes. This study develops an advanced Electrical Resistivity Tomography (ERT)‐based framework to quantitatively monitor moisture dynamics under THM conditions. Our framework extends the Waxman‐Smits model to incorporate the coupled effects of temperature, water content, fluid chemistry, and mechanical changes on bentonite's electrical properties. Utilizing HotBENT‐Lab data from our companion paper, which includes electrical conductivity, CT density, and thermocouple measurements, this study offers a novel methodological framework bridging different scales of the model. Our results show that the extended model can estimate water content from ERT data, capturing spatial and temporal variations in moisture distribution within bentonite columns. However, the model tends to overestimate water content compared to CT density‐derived measurements. We address this discrepancy by incorporating a simplified swelling effect model, which improves agreement between ERT and CT density‐based water content estimates. We also discuss model limitations, including simplified treatment of swelling and micropore effects, and propose a conceptual framework for transitioning from laboratory to field applications, addressing challenges such as parameter scalability, field validation methods, and integration of diverse data sources. This ERT‐based framework can potentially advance real‐world moisture monitoring of bentonite‐based EBS in nuclear waste repositories. Plain Language Summary Safely containing high‐level radioactive waste depends on barriers made from materials like bentonite clay, which is effective because it swells and seals in the waste. To ensure these barriers work well over time, it's important to understand how moisture moves through the clay. Our study developed a new method using ERT to monitor moisture levels in bentonite under conditions that mimic those in actual storage sites, including changes in temperature, water content, and mechanical stress. This study improved an existing model to better account for how these factors affect the clay, allowing us to create more accurate moisture maps. Initially, the proposed model overestimated the amount of water in the clay, but its accuracy was improved by factoring in how the clay swells when wet. This study also identified some limitations of the model and suggested ways to adapt it for use in real‐world waste storage sites. This new approach could lead to better monitoring and safety checks for nuclear waste storage systems, helping to ensure long‐term containment. Key Points This work develops an ERT‐based framework extending the Waxman‐Smits model to monitor bentonite moisture dynamics during coupled THM processes The extended model accurately estimates water content from Electrical Resistivity Tomography data, incorporating swelling effects to improve precision This work proposes a conceptual framework for transitioning from laboratory to field applications, advancing EBS monitoring in nuclear waste repositories

Chen, Hang↗
DOE OSTI2022

Electrolyte clusters as hydrogen sponges: diffusion Monte Carlo simulations

Here, we carry out Diffusion Monte Carlo simulations of up to five hydrogen molecules aggregated with two Stockmayer clusters that solvate a single lithium ion. The first one contains six point dipole solvent particles with parameters tuned to emulate nitromethane. The second cluster is a relative large system investigated recently [G. DiEmma, S. Kalette, and E. Curotto, Chem. Phys. Lett. 2019, 725, 80–86]. In both cases we find that the aggregated hydrogen molecules perturb significantly the ground state of the host cluster and form a distorted tetrahedral cage around the Li + ion. The fifth hydrogen molecule is absorbed by the larger Stockmayer cluster while remaining in the proximity of the solvated charge.

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

Absence of bound states for waveguides in two-dimensional periodic structures

We study a Helmholtz-type spectral problem in a two-dimensional medium consisting of a fully periodic background structure and a perturbation in form of a line defect. The defect is aligned along one of the coordinate axes, periodic in that direction (with the same periodicity as the background), and bounded in the other direction. This setting models a so-called “soft-wall” waveguide problem. We show that there are no bound states, i.e., the spectrum of the operator under study contains no point spectrum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Influence of the electron-phonon interaction on the temperature dependence of the phonon mode frequency in the II-VI compound solid solutions

We present an experimental investigation of the temperature dependence of the TO-phonon mode frequencies for the HgTe-based II-VI semiconductor solid solutions. In the case of the ternary Hg{sub 0.9}Zn{sub 0.1}Te solid solution was shown a discontinuity in the temperature dependence of the HgTe-like T{sub 0}-mode and of the ZnTe-like T{sub 1}-mode, similar to the Hg{sub 0.85}Cd{sub 0.15}Te system [Sheregii et al., Phys. Rev. Lett. 102, 045504 (2009)]. A generalization of the theoretical temperature shift of the phonon mode frequency as analytic equation is derived that includes both the anharmonic contribution and the electron-phonon e-p interaction which in this case is returnable—the electron subsystem effect on the phonon one. Data show that our equation satisfactorily describes the temperature shift of both Hg{sub 0.85}Cd{sub 0.15}Te and Hg{sub 0.90}Zn{sub 0.10}Te containing Dirac point (E{sub g} ≡ Γ{sub 6} – Γ{sub 8} = 0) although one of the two constants describing the anharmonic shift of the HgTe-like mode should be positive what is abnormal too. In the case of the Hg{sub 0.80}Cd{sub 0.20}Te and Hg{sub 0.763}Zn{sub 0.237}Te solid solution, the role of the returnable e-p contribution is negligible but a positive temperature shift for the HgTe-like modes occurs. This result does not allow to explain the positive temperature shift of these modes merely by the contribution of the (e-p) interaction. Indeed, the relativistic contribution to the chemical bonds induces an abnormal temperature shift of the electron states in Hg-based semiconductors—the effect is expected since the Hg d spin-orbit split contribution to chemical bonds may lead to an abnormal temperature shift of the HgTe-like modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

ON THE 2012 OCTOBER 23 CIRCULAR RIBBON FLARE: EMISSION FEATURES AND MAGNETIC TOPOLOGY

Circular ribbon flares are usually related to spine-fan type magnetic topology containing null points. In this paper, we investigate an X-class circular ribbon flare on 2012 October 23, using the multiwavelength data from the Solar Dynamics Observatory, Hinode, and RHESSI. In Ca ii H emission, the flare showed three ribbons with two highly elongated ones inside and outside a quasi-circular one, respectively. A hot channel was displayed in the extreme-ultraviolet emissions that infers the existence of a magnetic flux rope. Two hard X-ray (HXR) sources in the 12–25 keV energy band were located at the footpoints of this hot channel. Using a nonlinear force-free magnetic field extrapolation, we identify three topological structures: (1) a three-dimensional null point, (2) a flux rope below the fan of the null point, and (3) a large-scale quasi-separatrix layer (QSL) induced by the quadrupolar-like magnetic field of the active region. We find that the null point is embedded within the large-scale QSL. In our case, all three identified topological structures must be considered to explain all the emission features associated with the observed flare. Besides, the HXR sources are regarded as the consequence of the reconnection within or near the border of the flux rope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Strain engineering a persistent spin helix with infinite spin lifetime

Persistent spin textures (PSTs) in solid-state materials arise from a unidirectional spin-orbit field in momentum space and offer a route to deliver long carrier spin lifetimes sought for future quantum microelectronic devices. Nonetheless, few three-dimensional materials are known to host PSTs owing to crystal symmetry and chemical requirements. There are even fewer examples demonstrated experimentally. Here we report that high-quality persistent spin textures can be obtained in the polar point groups containing an odd number of mirror operations. We use representation theory analysis and electronic structure calculations to formulate general discovery principles to identify PSTs hidden in known complex ternary layered and perovskite structures with large electric polarizations. We then show some of these materials exhibit PSTs without requiring any special crystalline symmetries. This finding removes the limitation imposed by mirror-symmetry protected PSTs that has limited compound discovery. Our general design approach enables the pursuit of persistent spin helices in materials exhibiting the C 3 v crystal class adopted by many quantum materials exhibiting large Rashba coefficients.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Spin interference of holes in silicon nanosandwiches

Spin-dependent transport of holes is studied in silicon nanosandwiches on an n-Si (100) surface which are represented by ultranarrow p-Si quantum wells confined by {delta}-barriers heavily doped with boron. The measurement data of the longitudinal and Hall voltages as functions of the top gate voltage without an external magnetic field show the presence of edge conduction channels in the silicon nanosandwiches. An increase in the stabilized source-drain current within the range 0.25-5 nA subsequently exhibits the longitudinal conductance value 4e{sup 2}/h, caused by the contribution of the multiple Andreev reflection, the value 0.7(2e{sup 2}/h) corresponding to the known quantum conductance staircase feature, and displays Aharonov-Casher oscillations, which are indicative of the spin polarization of holes in the edge channels. In addition, at a low stabilized source-drain current, due to spin polarization, a nonzero Hall voltage is detected which is dependent on the top gate voltage; i. e., the quantum spin Hall effect is observed. The measured longitudinal I-V characteristics demonstrate Fiske steps and a negative differential resistance caused by the generation of electromagnetic radiation as a result of the Josephson effect. The results obtained are explained within a model of topological edge states which are a system of superconducting channels containing quantum point contacts transformable to single Josephson junctions at an increasing stabilized source-drain current.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Earth System Model Simulations of Ameriflux sites using dynamic roots and dynamic leaf to root allocation

This data package contains point-scale Earth System Model simulations run with DOE's E3SM Model. The package includes four sets of simulations, one set of simulations run in the default configuration, a second set of simulations run with the dynamic root module enabled, the third set with dynamic leaf to fine root allocation, and the fourth with the combination of dynamic roots and dynamic allocation. These simulations were run in point mode a Ameriflux sites, US-MMS, US-Moz, US-Syv, and US-NR1. These datasets can be used to assess the impact that dynamic roots have on Land Surface fluxes such as carbon and water. The simulations were run with atmospheric forcing from the Global Soil Wetness Project. We provide specifically here Gross Primary Production, Transpiration, relative root fraction per soil layer as well as Air Temperature, Precipitation and all the parameterizations used for the simulations. Our purpose for generating and analyzing these simulations was to assess the role that root dynamics and foraging for water has in the recovery timescale of ecosystems following climate perturbation. All data provided are in the "netcdf" format using standard CF-1 (Climate and Forecast) Convention. The data are all machine readable using various software platforms including Matlab, NCO, Panoply and R.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

CROCUS Urban Canyons - Space Science and Engineering Center (SPARC) Doppler lidar data

This is the netCDF format output from the Halo Photonics Streamline XR Doppler lidar that was deployed next to the Space Science and Engineering Center (SPARC) trailer at the University of Illnois-Chicago greenhouse parking lot during CROCUS Urban Canyons. The purpose of collecting this dataset is to provide vertical and horizontal wind profiles for studying the characteristics of turbulence over the urban canyon of Chicago. This data contains the radial velocity, intensity, and backscatter from the vertical profile, range height indicator, and sector scans that were performed over both Intensive Operating Period 1 and 2 of CROCUS Urban Canyons. There are four different types of files: * The Range Height Indicator (RHI) files contain scans that are along a constant azimuth, spanning the entire hemisphere of elevation values above the surface. * The Velocity Azimuth Display (VAD) files contain the raw radial velocity data from the 6-beam, 60 degree scans. * The User1 files contain stacked Plan Position Indicator scans over a 45 degree quadrant over downtown Chicago. * The Stare files contain vertically pointing scans. These are standard netCDF files that can be opened using xarray. The VAD scans can be processed from their raw radial velocities to horizontal wind speeds with the Atmospheric data Community Toolkit (https://arm-doe.github.io/ACT/).

EARTH SCIENCE > ATMOSPHERE > ATMOSPHERIC WINDS↗
DOE OSTI2020

Initial Implementation Of Machine Learning System for SRF Cavity Fault Classification at CEBAF

The Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Laboratory is high power CW electron accelerator. It uses a mixture of two types of SRF modules, older, lower energy C20/C50 modules and newer higher energy C100 modules, arrayed in two anti-parallel linear accelerators. Accurately classifying the type of cavity faults is essential to maintaining and improving accelerator performance. Each C100 cryomodule contains eight 7-cell cavities. When a cavity fault occurs within a cryomodule, all eight cavities generate 17 waveforms each containing 8192 points. This data is exported from EPICS and saved for review. Analysis of these waveforms is time intensive and requires subject matter expertise (SME). SMEs examine the data from each event and label it according to one of several known cavity fault types. Multiple machine learning models have been developed on this labeled dataset with sufficient performance to warrant the creation of a limited machine learning software system for use by accelerator operations staff. This paper discusses the transition from model development to implementation of a prototype system.

Carpenter, A.↗
DOE OSTI2021

QED with the electron as a very small black-hole-like object

We pursue a simple semi-classical particle-based picture of QED in which the electron is assumed to contain a point massless and chargeless core that interacts with the electromagnetic vacuum in ways that are not dissimilar to the manner in which small black holes may interact with photons. Modifications are made to obtain known properties of the electron including the presence of rest energy, Lamb shift, magnetic moments (both free and bound), charge, Larmor emission, and vacuum polarization. The present study does not provide proofs but is rather an attempt to reverse-engineer the photon-electron and black-hole-electron interaction properties needed to match experimental observations. The ease by which many QED observables can be reproduced suggests further study of the presented framework may be warranted. Future detailed analysis of the exchange of long wavelength Hawking radiation between a pair of small black holes will be of particular interest.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1973

Cluster Seeking Techniques in Pattern Recognition

A cluster seeking technique is defined as a method of dividing data into subsets, called clusters. These clusters contain data points that are similar to each other and different from the elements of other clusters. Various cluster seeking techniques were broken down into seven categories: (1) probabilistic, (2) signal detection, (3) clustering, (4) clumping, (5) eigenvalue, (6) minimal mode seeking, and (7) miscellaneous. Each category is described and one or more algorithms of that type are presented.

Barr, B. J.↗
NASA NTRS1973

Determination of normal points for the relativity test of the celestial mechanics experiment

The relativity test is based on Mariner 9 tracking data acquired by the Deep Space Network. These data consist of two types of measurements: (1) two-way frequency difference (Doppler) measurements that are proportional to the tracking station-spacecraft range rate, and (2) signal round trip time-delay measurements that are proportional to the station-spacecraft range. A data compression scheme has been employed to alleviate accuracy and cost difficulties by (1) using the Doppler data to solve for the spacecraft orbit and to relate spacecraft position to the center of mass of Mars; and (2) combining this result with the station-spacecraft range measurements to obtain measurements of the Earth-Mars distance, called normal points, that contain all of the information pertinent to a detailed knowledge of the Earth-Mars motion.

Jordan, J. F.↗
NASA NTRS1974

Synthesis and evaluation of C-ether formulations for use as high temperature lubricants and hydraulic fluids

The formulation and evaluation of C-ether fluids for use in the hydraulic and lubrication systems of the space shuttle and advanced air breathing engines were studied to lower the pour point of a reference C-ether from -29 C to -40 C without changing its evaporation loss. Use of disiloxanes mixed with C-ethers gave a -40 C pour point fluid with little change in the desired evaporation loss or in oxidative stability. A second -40 C pour point fluid containing only C-ethers was also developed. A screening program tested lubrication additives for C-ethers and the new fluids. Six additive packages were chosen for evaluation in 316 C bearing tests, two for evaluation in 260 C pump tests. The goal of the bearing test was a 100 hour run. The rig was a specially designed 80-mm axially loaded ball bearing. The C-ether base fluid ran only one hour at 316 C before cage wear failure occurred. The best additive blends ran 47, 94 and 100 hours. The 96 hour test gave excessive deposits. The 100 hour test had no wear failures; an unexplained loss of cage silver occurred from areas of direct fluid impingement on the cage.

Clark, F. S.↗