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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 OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Computing correlation functions for many-particle systems in Lattice QCD is vital to extract nuclear physics observables like the energy spectrum of hadrons such as protons. However, this type of calculation has long been considered to be very challenging and computing-resource intensive because of the complex nature of a hadron composed of quarks with many degrees of freedom. In particular, a correlation function can be calculated through a sum of all possible pairs of quark contractions, each of which is a batched tensor contraction, dictated by Wick's theorem. Because the number of terms of this sum can be very large for any hadronic system of interest, fast evaluation of the sum faces several challenges: an extremely large number of contractions, a huge memory footprint at runtime, and the speed of tensor contractions. In this paper, we present a Lattice QCD analysis software suite, Redstar, which addresses these challenges by utilizing novel algorithmic and software engineering methods targeting modern computing platforms such as many-core CPUs and GPUs. In particular, Redstar represents every term in the sum of a correlation function by a graph, applies efficient graph algorithms to reduce the number of contractions to lower the cost of computations, and minimizes the total memory footprint. Moreover, Redstar carries out the contractions on either CPUs or GPUs utilizing an internal and highly efficient Hadron contraction library. Specifically, we illustrate some important algorithmic optimizations of Redstar, show various key design features of Hadron library, and present the speedup values due to the optimizations along with performance figures for calculating six correlations functions on four computing platforms.

Chen, Jie↗
DOE OSTI2016

Effective theory of dark energy at redshift survey scales

We explore the phenomenological consequences of general late-time modifications of gravity in the quasi-static approximation, in the case where cold dark matter is non-minimally coupled to the gravitational sector. Assuming spectroscopic and photometric surveys with configuration parameters similar to those of the Euclid mission, we derive constraints on our effective description from three observables: the galaxy power spectrum in redshift space, tomographic weak-lensing shear power spectrum and the correlation spectrum between the integrated Sachs-Wolfe effect and the galaxy distribution. In particular, with ΛCDM as fiducial model and a specific choice for the time dependence of our effective functions, we perform a Fisher matrix analysis and find that the unmarginalized 68% CL errors on the parameters describing the modifications of gravity are of order σ∼10{sup −2}–10{sup −3}. We also consider two other fiducial models. A nonminimal coupling of CDM enhances the effects of modified gravity and reduces the above statistical errors accordingly. In all cases, we find that the parameters are highly degenerate, which prevents the inversion of the Fisher matrices. Some of these degeneracies can be broken by combining all three observational probes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Direct evidence from STXM analysis of enhanced oxygen storage capacity in ceria through the addition of Cu and Mg: Correlation of HT-WGS reaction performance

Here, scanning transmission X-ray microscopy (STXM) analysis was utilized to directly present visual evidence of changes in oxygen storage capacity (OSC) when small amounts of an additive were incorporated into CeO2. Specifically, the chemical map measured by STXM analysis differentiated between Cu-rich and Ce-rich areas to derive the proportion of Ce3+. Additionally, we found that the dispersion of Cu significantly influenced the formation of OSC. The findings were applied to the high-temperature water–gas shift reaction for producing high-purity hydrogen from waste-derived syngas, establishing a correlation with catalyst performance. Consequently, the CCM75 (Ce/Mg = 75/25) catalyst demonstrated the highest Cu dispersion and OSC values (6.9 %, 800.3 μmolO/gcat), and it also showed the highest CO conversion (79 % at 450 °C) and stability (−7.7 % at 450 °C after 50 h), attributed to the significant presence of active Cu. This study confirms previously reported interactions between Cu and CeO2 and uncovers the significant roles of Cu and Mg in this catalysis system, providing new understanding of the mechanisms that facilitate OSC improvement.

Lee, Ru-Ri↗
DOE OSTI2017

Component and Technology Development for Advanced Liquid Metal Reactors

The following report details the significant developments to Sodium Fast Reactor (SFR) technologies made throughout the course of this funding. This report will begin with an overview of the sodium loop and the improvements made over the course of this research to make it a more advanced and capable facility. These improvements have much to do with oxygen control and diagnostics. Thus a detailed report of advancements with respect to the cold trap, plugging meter, vanadium equilibration loop, and electrochemical oxygen sensor is included. Further analysis of the university’s moving magnet pump was performed and included in a section of this report. A continuous electrical resistance based level sensor was built and tested in the sodium with favorable results. Materials testing was done on diffusion bonded samples of metal and the results are presented here as well. A significant portion of this work went into the development of optical fiber temperature sensors which could be deployed in an SFR environment. Thus, a section of this report presents the work done to develop an encapsulation method for these fibers inside of a stainless steel capillary tube. High temperature testing was then done on the optical fiber ex situ in a furnace. Thermal response time was also explored with the optical fiber temperature sensors. Finally these optical fibers were deployed successfully in a sodium environment for data acquisition. As a test of the sodium deployable optical fiber temperature sensors they were installed in a sub-loop of the sodium facility which was constructed to promote the thermal striping effect in sodium. The optical fibers performed exceptionally well, yielding unprecedented 2 dimensional temperature profiles with good temporal resolution. Finally, this thermal striping loop was used to perform cross correlation velocimetry successfully over a wide range of flow rates.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Determination of critical experiment correlations for experiments involving highly enriched uranium solutions

Quantifying the correlations among critical experiments has become a topic of interest over the last 10-15 years. The correlations arise from the shared use of fissile material, non-fissile materials, fixtures, and procedures in multiple experiments or multiple experiment series. A Monte Carlo sampling technique proposed as a viable technical method to evaluate these correlations has been implemented within the SCALE 6.2 Sampler sequence. This paper presents the investigation of the use of this new tool and technique for highly enriched uranium solution experiments. One of the first attempts to quantify the correlations among critical experiments examined a series of highly enriched solution experiments, including the HST-001 series. These correlations are included in the International Criticality Safety Benchmark Evaluation Project Handbook, and they form a basis for methodology comparisons. Results generated using the Sampler implementation are compared with these previously published results. Additional studies involving the HST-001 experiment series are also presented. A range of different assumptions of the independence of the geometry components, enrichments, and other material compositions are implemented to investigate the impact of these assumptions on the correlation coefficients. These effects are investigated with these experiments because the calculation time is shorter for the solution experiments than for the low-enriched lattice experiments discussed in a companion paper. The magnitude of the effects of different independence assumptions on the correlation coefficients is important to establish which parameters must be clearly identified as shared or unique for accurate correlation determinations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Statistical model of exotic rotational correlations in emergent space-time

A statistical model is formulated to compute exotic rotational correlations that arise as inertial frames and causal structure emerge on large scales from entangled Planck scale quantum systems. Noncommutative quantum dynamics are represented by random transverse displacements that respect causal symmetry. Entanglement is represented by covariance of these displacements in Planck scale intervals defined by future null cones of events on an observer's world line. Light that propagates in a nonradial direction inherits a projected component of the exotic rotational correlation that accumulates as a random walk in phase. A calculation of the projection and accumulation leads to exact predictions for statistical properties of exotic Planck scale correlations in an interferometer of any configuration. The cross-covariance for two nearly co-located interferometers is shown to depart only slightly from the autocovariance. Specific examples are computed for configurations that approximate realistic experiments, and show that the model can be rigorously tested.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1958

Heat-Transfer and Friction Measurements with Variable Properties for Airflow Normal to Finned and Unfinned Tube Banks

A single-line correlation of both the heat-transfer and pressure- drop data for electrically heated unfinned tubes is obtained by evaluating the density in the Reynolds number, specific heat, thermal conductivity, and viscosity at the film temperature, and the density in the friction coefficient at the bulk temperature. The heat-transfer data for finned tubes also exhibit an effect of physical-property variation which is removed by evaluating all properties, including density, at the primary surface temperature, and using k* = 0.015 square root of T/530 for the thermal conductivity of air where T is the absolute temperature. The pressure drop for finned tubes is correlated by the use of bulk density in both the Reynolds number and friction coefficient. The data reported are for Reynolds numbers from 2000 to 35,000, surface temperatures from 600 to 1400 R, and an air inlet temperature of 530 R.

Ragsdale, Robert G.↗
NASA NTRS2010

Fatigue Crack Closure Analysis Using Digital Image Correlation

Fatigue crack closure during crack growth testing is analyzed in order to evaluate the critieria of ASTM Standard E647 for measurement of fatigue crack growth rates. Of specific concern is remote closure, which occurs away from the crack tip and is a product of the load history during crack-driving-force-reduction fatigue crack growth testing. Crack closure behavior is characterized using relative displacements determined from a series of high-magnification digital images acquired as the crack is loaded. Changes in the relative displacements of features on opposite sides of the crack are used to generate crack closure data as a function of crack wake position. For the results presented in this paper, remote closure did not affect fatigue crack growth rate measurements when ASTM Standard E647 was strictly followed and only became a problem when testing parameters (e.g., load shed rate, initial crack driving force, etc.) greatly exceeded the guidelines of the accepted standard.

Leser, William P.↗
DOE OSTI2023

Microscale drivers and mechanisms of fracture in post-processed additively manufactured Ti–6Al– 4 V

Herein, we focus on understanding the microstructure-fracture correlations in a Ti–6Al– 4 V alloy additively manufactured via electron beam melting (EBM) and subjected to various post-process heat-treatments. Specifically, the as fabricated material is subjected to a sub-transus heat-treatment followed by air-cooling and a super-transus heat-treatment followed by either air- or furnace-cooling. Next, a series of in-situ single edge notch tension (SENT) tests are carried out under a high-resolution digital optical microscope. The panoramic high-resolution images captured during the in-situ tests are then used to characterize the planar deformation on the specimen surface using microstructure-based digital image correlation (DIC). Additionally, the results of the in-situ SENT tests together with DIC and post-mortem fractographic analyses provided us with a better understanding of the microstructure-fracture correlations in these materials. Our results show that the fracture mechanism of the as fabricated and sub-transus heat-treated materials is essentially the same, while the changes in the microstructure following the super-transus heat-treatments significantly affects the fracture mechanism. In this case, several microcracks of hundreds of microns in length first nucleate away from the deformed notch following extreme plastic deformation at discrete locations. Furthermore, the location of these microcracks in the super-transus heat-treated materials is extremely sensitive to the details of the underlying microstructure.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Determination of Scopolamine in Human Saliva Using Solid Phase Extraction and LC/MS/MS

Purpose: Scopolamine is the preferred treatment for motion sickness during space flight because of its quick onset of action, short half-life and favorable side-effect profile. The dose administered depends on the mode of administration and usually ranges between 0.1 and 0.8 mg. Such small doses make it difficult to detect concentrations of scopolamine in biological fluids by using conventional HPLC methods. To measure scopolamine in saliva and thereby to evaluate the pharmacokinetics of scopolamine, we developed an LC/MS/MS method using off-line solid phase extraction. Method: Samples (0.5mL) were loaded onto Waters Oasis HLB co-polymer cartridges (10 mg, 1 mL) and eluted with 0.5 mL methanol without evaporation and reconstitution. HPLC separation of the eluted sample was performed using an Agilent Zorbax SB-CN column (50 x 2.1 mm) at a flow rate of 0.2 mL/min for 4 minutes. The mobile phase for separation was 90:10 (v/v) methanol: ammonium acetate (2 mM) in water, pH 5.0 +/- 0.1. Concentrations of scopolamine were determined using a Micromass Quattro Micro(TM) mass spectrometer with electrospray ionization (ESI). ESI mass spectra were acquired in positive ion mode with multiple reaction monitoring for the determination of scopolamine m/z = 304.2 yields 138.1 and internal standard (IS) hyoscyamine m/z = 290.2 yields 124.1. Results: The method is rapid, reproducible, specific and has the following parameters: scopolamine and the IS are eluted at 1.7 and 3.2 min respectively. The linear range is 50-5000 pg/mL for scopolamine in saliva with correlation coefficients > 0.99 with a CV < 0.5 %. The intra-day and inter-day CVs are < 15 % for quality control samples with concentrations of 75, 300, 750 and 3000 pg/mL of scopolamine in human saliva. Conclusion: Solid phase extraction allows more rapid sample preparation and greater precision than liquid extraction. Furthermore, we increased the sensitivity and specificity by adjusting the LC mobile phase and using an MS/MS detector.

Wang, Zuwei↗
DOE OSTI2023

Electronic structure and correlations in planar trilayer nickelate Pr 4 Ni 3 O 8

The discovery of superconductivity in planar nickelates raises the question of how the electronic structure and correlations of Ni 1+ compounds compare to those of the Cu 2+ cuprate superconductors. Here, we present an angle-resolved photoemission spectroscopy (ARPES) study of the trilayer nickelate Pr 4 Ni 3 O 8 , revealing a Fermi surface resembling that of the hole-doped cuprates but with critical differences. Specifically, the main portions of the Fermi surface are extremely similar to that of the bilayer cuprates, with an additional piece that can accommodate additional hole doping. We find that the electronic correlations are about twice as strong in the nickelates and are almost k-independent, indicating that they originate from a local effect, likely the Mott interaction, whereas cuprate interactions are somewhat less local. Nevertheless, the nickelates still demonstrate the strange-metal behavior in the electron scattering rates. Understanding the similarities and differences between these two families of strongly correlated superconductors is an important challenge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Development of a method to estimate organ doses for pediatric CT examinations

Purpose: To develop a method for estimating doses to primarily exposed organs in pediatric CT by taking into account patient size and automatic tube current modulation (ATCM). Methods: A Monte Carlo CT dosimetry software package, which creates patient-specific voxelized phantoms, accurately simulates CT exposures, and generates dose images depicting the energy imparted on the exposed volume, was used. Routine head, thorax, and abdomen/pelvis CT examinations in 92 pediatric patients, ranging from 1-month to 14-yr-old (49 boys and 43 girls), were simulated on a 64-slice CT scanner. Two sets of simulations were performed in each patient using (i) a fixed tube current (FTC) value over the entire examination length and (ii) the ATCM profile extracted from the DICOM header of the reconstructed images. Normalized to CTDI{sub vol} organ dose was derived for all primary irradiated radiosensitive organs. Normalized dose data were correlated to patient’s water equivalent diameter using log-transformed linear regression analysis. Results: The maximum percent difference in normalized organ dose between FTC and ATCM acquisitions was 10% for eyes in head, 26% for thymus in thorax, and 76% for kidneys in abdomen/pelvis. In most of the organs, the correlation between dose and water equivalent diameter was significantly improved in ATCM compared to FTC acquisitions (P < 0.001). Conclusions: The proposed method employs size specific CTDI{sub vol}-normalized organ dose coefficients for ATCM-activated and FTC acquisitions in pediatric CT. These coefficients are substantially different between ATCM and FTC modes of operation and enable a more accurate assessment of patient-specific organ dose in the clinical setting.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Association of Distinct Fine Specificities of Anti−Citrullinated Peptide Antibodies With Elevated Immune Responses to Prevotella intermedia in a Subgroup of Patients With Rheumatoid Arthritis and Periodontitis

Objective In addition to the long‐established link with smoking, periodontitis ( PD ) is a risk factor for rheumatoid arthritis ( RA ). This study was undertaken to elucidate the mechanism by which PD could induce antibodies to citrullinated peptides ( ACPA s), by examining the antibody response to a novel citrullinated peptide of cytokeratin 13 ( CK ‐13) identified in gingival crevicular fluid ( GCF ), and comparing the response to 4 other citrullinated peptides in patients with RA who were well‐characterized for PD and smoking. Methods The citrullinomes of GCF and periodontal tissue from patients with PD were mapped by mass spectrometry. ACPA s of CK 13 ( cCK 13), tenascin‐C ( cTNC 5), vimentin ( cVIM ), α‐enolase ( CEP ‐1), and fibrinogen β ( cFIB β) were examined by enzyme‐linked immunosorbent assay in patients with RA (n = 287) and patients with osteoarthritis (n = 330), and cross‐reactivity was assessed by inhibition assays. Results A novel citrullinated peptide cCK 13‐1 ( 444 TSNASGR ‐Cit‐ TSDV ‐Cit‐ RP 458 ) identified in GCF exhibited elevated antibody responses in RA patients (24%). Anti– cCK 13‐1 antibody levels correlated with anti– cTNC 5 antibody levels, and absorption experiments confirmed this was not due to cross‐reactivity. Only anti– cCK 13‐1 and anti‐ cTNC 5 were associated with antibodies to the periodontal pathogen Prevotella intermedia ( P = 0.05 and P = 0.001, respectively), but not with antibodies to Porphyromonas gingivalis arginine gingipains. Levels of antibodies to CEP ‐1, cFIB β, and cVIM correlated with each other, and with smoking and shared epitope risk factors in RA. Conclusion This study identifies 2 groups of ACPA fine specificities associated with different RA risk factors. One is predominantly linked to smoking and shared epitope, and the other links anti– cTNC 5 and cCK 13‐1 to infection with the periodontal pathogen P intermedia .

Schwenzer, Anja↗
DOE OSTI2021

Excited Rydberg states in MoSe 2 /WSe 2 heterostructures

The functional form of Coulomb interactions in the transition metal dichalcogenides (TDMs) and other van der Waals solids is critical to many of their unique properties, e.g. strongly-correlated electron states, superconductivity and emergent ferromagnetism. This paper presents measurements of key excitonic energy levels in MoSe 2 /WSe 2 heterostructures. These measurements are obtained from resonance Raman experiments on specific Raman peaks only observed at excited states of the excitons. This data is used to validate a model of the Coulomb potential in these structures which predicts the exciton energies to within ~5 meV. This model is used to determine the effect of heterostructure formation on the single-particle band gaps of the layers and will have a wide applicability in designing the next generation of more complex TDM structures.

Materials Science↗
DOE OSTI2018

Influence of magnetism and correlation on the spectral properties of doped Mott insulators

Unraveling the nature of the doping-induced transition between a Mott insulator and a weakly correlated metal is crucial to understanding novel emergent phases in strongly correlated materials. Here, for this purpose, we study the evolution of spectral properties upon doping Mott insulating states by utilizing the cluster perturbation theory on the Hubbard and t – J -like models. Specifically, a quasifree dispersion crossing the Fermi level develops with small doping, and it eventually evolves into the most dominant feature at high doping levels. Although this dispersion is related to the free-electron hopping, our study shows that this spectral feature is, in fact, influenced inherently by both electron-electron correlation and spin-exchange interaction: the correlation destroys coherence, while the coupling between spin and mobile charge restores it in the photoemission spectrum. Due to the persistent impact of correlations and spin physics, the onset of gaps or the high-energy anomaly in the spectral functions can be expected in doped Mott insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Halogen Thermochemistry Assessed with Density Functional Theory: Systematic Errors, Swift Corrections and Effects on Electrochemistry

Abstract Despite its sizable errors, density functional theory (DFT) is extensively used to evaluate thermochemical properties of gases, liquids and their interfaces with solids. As numerous halogen‐containing compounds appear as reactants, products and/or electrolytes in electrochemical reactions, and ionic effects are currently an active area of research, it is important to evaluate the accuracy of DFT for halogen thermochemistry. Herein, we assess the formation energies of interhalogens, hydrogen halides, diatomic and atomic halogens and their ions using six widespread functionals at the GGA, meta‐GGA and hybrid levels. We observe that DFT errors with respect to experiments are correlated with the electronegativity of the species and there are systematic trends across functionals, such that swift corrections were devised. Specifically, the average of the mean absolute errors for the six functionals decreased from 0.19 eV before the corrections to 0.08 eV after them. Besides, the overall maximum absolute error (MAX) decreased from 0.76 to 0.44 eV and the average of the MAXs decreased from 0.51 to 0.24 eV. Finally, we illustrate the qualitative and quantitative impact of gas‐phase errors on the predictions of surface Pourbaix diagrams.

Chemistry↗
DOE OSTI2016

Evaluating the influence of life‐history characteristics on genetic structure: a comparison of small mammals inhabiting complex agricultural landscapes

Abstract Conversion of formerly continuous native habitats into highly fragmented landscapes can lead to numerous negative demographic and genetic impacts on native taxa that ultimately reduce population viability. In response to concerns over biodiversity loss, numerous investigators have proposed that traits such as body size and ecological specialization influence the sensitivity of species to habitat fragmentation. In this study, we examined how differences in body size and ecological specialization of two rodents (eastern chipmunk; Tamias striatus and white‐footed mouse; Peromyscus leucopus ) impact their genetic connectivity within the highly fragmented landscape of the Upper Wabash River Basin ( UWB ), Indiana, and evaluated whether landscape configuration and complexity influenced patterns of genetic structure similarly between these two species. The more specialized chipmunk exhibited dramatically more genetic structure across the UWB than white‐footed mice, with genetic differentiation being correlated with geographic distance, configuration of intervening habitats, and complexity of forested habitats within sampling sites. In contrast, the generalist white‐footed mouse resembled a panmictic population across the UWB , and no landscape factors were found to influence gene flow. Despite the extensive previous work in abundance and occupancy within the UWB , no landscape factor that influenced occupancy or abundance was correlated with genetic differentiation in either species. The difference in predictors of occupancy, abundance, and gene flow suggests that species‐specific responses to fragmentation are scale dependent.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Polarized gluon pseudodistributions at short distances

We formulate the basic points of the pseudo-PDF approach to the lattice calculation of polarized gluon PDFs. We present the results of our calculations of the one-loop corrections for the bilocal G μα (z)G~ λβ (0) correlator of gluonic fields. Expressions are given for a general situation when all four indices are arbitrary, and also for specific combinations of indices corresponding to three matrix elements that contain the twist-2 invariant amplitude related to the polarized PDF. We study the evolution properties of these matrix elements, and derive matching relations between Euclidean and light-cone Ioffe-time distributions. These relations are necessary for extraction of the polarized gluon distributions from the lattice data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗