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DOE OSTI2023

Phase Space Reconstruction from Accelerator Beam Measurements Using Neural Networks and Differentiable Simulations

Characterizing the phase space distribution of particle beams in accelerators is a central part of accelerator understanding and performance optimization. However, conventional reconstruction-based techniques either use simplifying assumptions or require specialized diagnostics to infer high-dimensional (> $2D$) beam properties. In this Letter, we introduce a general-purpose algorithm that combines neural networks with differentiable particle tracking to efficiently reconstruct high-dimensional phase space distributions without using specialized beam diagnostics or beam manipulations. Furthermore, we demonstrate that our algorithm accurately reconstructs detailed 4D phase space distributions with corresponding confidence intervals in both simulation and experiment using a single focusing quadrupole and diagnostic screen. This technique allows for the measurement of multiple correlated phase spaces simultaneously, which will enable simplified 6D phase space distribution reconstructions in the future.

47 OTHER INSTRUMENTATION↗

DOE OSTI2016

A deep campaign to characterize the synchronous radio/X-ray mode switching of PSR B0943+10

Observations of PSR B0943+10 with XMM-Newton and the LOFAR, LWA, and Arecibo radio telescopes in 2014 November confirm the synchronous X-ray/radio switching between a radio-bright (B) mode and a radio-quiet (Q) mode, in which the X-ray flux is a factor ∼2.4 higher than in the B-mode. We discovered X-ray pulsations during the B-mode (0.5–2 keV pulsed fraction of (38 ± 5)%) and confirm their presence in the Q-mode, where the pulsed fraction increases with energy from ∼20% to ∼65% at 2 keV. We found marginal evidence for an increase in the X-ray pulsed fraction during the B-mode on a timescale of hours. The X-ray spectrum during the Q-mode requires a fit with either a power law plus blackbody or the sum of two blackbodies, while in the B-mode it is well fit by a single blackbody (a single power law is rejected). In the Q-mode, the pulsed emission has a blackbody spectrum with temperature ∼3.4×10{sup 6} K and the unpulsed emission is a power law with photon index ∼2.5, while during the B-mode both the pulsed and unpulsed emission can be fit by either a blackbody or a power law with similar values of temperature and index. A Chandra image does not show diffuse X-ray emission. These results support a scenario in which unpulsed non-thermal emission, likely magnetospheric, and pulsed thermal emission from a small polar cap (∼1500 m{sup 2}) with a non-dipolar field (∼10{sup 14} G) are present during both modes and vary in a correlated way. This is broadly consistent with the partially screened gap model and does not necessarily imply global magnetospheric rearrangements to explain the mode switching.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Meterwavelength single-pulse polarimetric emission survey. II. The phenomenon of drifting subpulses

A large sample of pulsars was observed as part of the Meterwavelength Single-pulse Polarimetric Emission Survey. We carried out a detailed fluctuation spectral analysis that revealed periodic features in 46% of pulsars, including 22 pulsars where drifting characteristics were reported for the first time. The pulsar population can be categorized into three distinct groups: pulsars that show systematic drift motion within the pulse window, pulsars showing no systematic drift but periodic amplitude fluctuation, and pulsars with no periodic variations. We discovered the dependence of the drifting phenomenon on the spin-down energy loss ( E-dot ), with the three categories occupying distinctly different regions along the E-dot axis. The estimation of the drift periodicity (P {sub 3}) from the peak frequency in the fluctuation spectra is ambiguous due to the aliasing effect. However, using basic physical arguments we were able to determine P {sub 3} in pulsars showing systematic drift motion. The estimated P {sub 3} values in these pulsars were anti-correlated with E-dot , which favored the partially screened gap model of the inner acceleration region in pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2006

Acoustic Characteristics of Various Treatment Panel Designs Specific to HSCT Mixer-Ejector Application

The development process of liner design methodology is described in several reports. The results of the initial effort of concept development, screening, laboratory testing of various liner concepts, and preliminary correlation (generic data) are presented in a report Acoustic Characteristics of Various Treatment Panel Designs for HSCT Ejector Liner Acoustic Technology Development Program. The second phase of laboratory test results of more practical concepts and their data correlations are presented in this report (product specific). In particular, this report contains normal incidence impedance measurements of several liner types in both a static rig and in a high temperature flow duct rig. The flow duct rig allows for temperatures up to 400 F with a grazing flow up to Mach 0.8. Measurements of impedance, DC flow resistance, and in the flow rig cases, impact of the liner on boundary layer profiles are documented. In addition to liner rig tests, a limited number of tests were made on liners installed in a mixer-Ejector nozzle to confirm the performance of the liner prediction in an installed configuration.

Salikuddin, M.↗

DOE OSTI2017

Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials

Here, we discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects

The dependence of the magnetocrystalline anisotropy energy (MAE) in MCo 5 (M = Y, La, Ce, Gd) and CoPt on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. We show that for a large variation of SO interaction the MAE in these materials can be well described by the traditional second order perturbation theory. We also show that in these materials the MAE can be both proportional and negatively proportional to the orbital moment anisotropy (OMA) of Co atoms. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE, and effective screening of the SO interaction in these systems are discussed using a generalized virial theorem. Finally, such determined sets of parameters of Coulomb correlations can be used in much needed large scale atomistic simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Modeling sequential context effects in diagnostic interpretation of screening mammograms

Prior research has shown that physicians’ medical decisions can be influenced by sequential context, particularly in cases where successive stimuli exhibit similar characteristics when analyzing medical images. This type of systematic error is known to psychophysicists as sequential context effect as it indicates that judgments are influenced by features of and decisions about the preceding case in the sequence of examined cases, rather than being based solely on the peculiarities unique to the present case. We determine if radiologists experience some form of context bias, using screening mammography as the use case. To this end, we explore correlations between previous perceptual behavior and diagnostic decisions and current decisions. We hypothesize that a radiologist’s visual search pattern and diagnostic decisions in previous cases are predictive of the radiologist’s current diagnostic decisions. To test our hypothesis, we tasked 10 radiologists of varied experience to conduct blind reviews of 100 four-view screening mammograms. Eye-tracking data and diagnostic decisions were collected from each radiologist under conditions mimicking clinical practice. Perceptual behavior was quantified using the fractal dimension of gaze scanpath, which was computed using the Minkowski–Bouligand box-counting method. To test the effect of previous behavior and decisions, we conducted a multifactor fixed-effects ANOVA. Further, to examine the predictive value of previous perceptual behavior and decisions, we trained and evaluated a predictive model for radiologists’ current diagnostic decisions. ANOVA tests showed that previous visual behavior, characterized by fractal analysis, previous diagnostic decisions, and image characteristics of previous cases are significant predictors of current diagnostic decisions. Additionally, predictive modeling of diagnostic decisions showed an overall improvement in prediction error when the model is trained on additional information about previous perceptual behavior and diagnostic decisions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Correlation control of the Mott transition in LaTiO 3 /SrTiO 3 heterostructures

The Mott metal-insulator transition arises from electron-electron interactions determined by the ratio of Coulomb to kinetic energy scales (U/t). While temperature, pressure, and doping can induce Mott transitions, direct control of U in solid-state systems remains largely unexplored, particularly in the inhomogeneous environments of emerging neuromorphic devices, where conductive filaments create complex gradients of local properties. Here we show that interface-induced screening can continuously tune the electron-electron interaction strength U to drive an isothermal Mott transition. Using thickness-graded LaTiO3/SrTiO3 heterostructures, we used diffraction and photoemission spectroscopy to reveal a continuous, isothermal quantum phase transition from a Fermi liquid quasiparticle with incoherent excitations to a Mott insulator with Hubbard bands. The primary determinant of the transition is the enhanced local screening environment, which directly influences the interaction strength U, driving the system metallic. This demonstrates that interface engineering of the local screening environment provides a promising approach to manipulate Mott physics through correlation control, beyond traditional bandwidth or filling approaches.

Electronic and spintronic devices↗

DOE OSTI2016

Tune-out wavelengths for helium atom in plasma environments

We investigate the effect of plasma screening on the tune-out wavelengths for helium atom using correlated exponential wave function within the framework of Debye shielding approach. The pseudostate summation technique has been used to calculate the dynamic dipole polarizability for the states (2 {sup 1}S, 3 {sup 1}S, 2 {sup 3}S, 3 {sup 3}S) of helium embedded in plasma environments. In a free-atomic system, our calculated results are in agreement with available theoretical and experimental predictions. The tune-out wavelengths show interesting behavior as functions of screening parameter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Simulated production of OH, HO 2 , CH 2 O, and CO 2 during dilute fuel oxidation can predict 1st-stage ignition delays

Chemical kinetics simulations are used to explore whether detailed measurements of relevant chemical species during the oxidation of very dilute fuels (less than 1 Torr partial pressure) in a high-pressure plug flow reactor (PFR) can predict autoignition propensity. We find that for many fuels the timescale for the onset of spontaneous oxidation in dilute fuel/air mixtures in a simple PFR is similar to the 1st-stage ignition delay time (IDT) at stoichiometric engine-relevant conditions. For those fuels that deviate from this simple trend, the deviation is closely related to the peak rate of production of OH, HO 2 , CH 2 O, and CO 2 formed during oxidation. We use these insights to show that an accurate correlation between simulated profiles of these species in a PFR and 1st-stage IDT can be developed using convolutional neural networks. Our simulations suggest that the accuracy of such a correlation is 10–50%, which is appropriate for rapid fuel screening and may be sufficient for predictive fuel performance modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Stability of Pt Skin Intermetallic Core Catalysts and Adsorption Properties for the Oxygen Reduction Reaction

Density functional theory calculations were used to determine the stability of metal slabs consisting of a Pt surface monolayer and intermetallic supporting layers made from combinations of six transition metal elements (Pt, Fe, Co, Ni, Cu, and Ag), as a model system for Pt skin intermetallic core nanoparticle catalysts. The stability of the slabs is largely determined by strain at the interface of the Pt skin and the subsurface intermetallic, which was described by a lattice matching parameter (r). The surface charge on the Pt skin was found to be correlated with the average electronegativity (EN) of the intermetallic core, so this average EN was used as a descriptor for how the electronic coupling (or ligand effect) affects adsorption energies. A total of 46 slabs were investigated in terms of their stability, from which 10 stable slabs were selected for further studies of adsorbate binding (OOH*, O*, and OH*) that are intermediates in the oxygen reduction reaction (ORR). The correlation between all three adsorption energies and descriptors r and EN was found. Using a linear fit between our descriptors and the calculated adsorption energies, the overpotential for the ORR was obtained as a function of r and EN, from which a volcano plot was produced. The volcano peak was found at r = 0.96 or at EN = 2.025. Interestingly, neither r nor EN was a sufficient single reactivity descriptor as the data points were well off the general trend in both linear fits; this implies that both the strain effect and the ligand effect influence the adsorption energies, although they are partly correlated. The (r, EN) target peak parameters were used to screen over 241 intermetallic combinations of transition metal elements as active ORR activity. In conclusion, this analysis identified 11 intermetallic compounds which can support a Pt skin to have a high predicted ORR activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Electrical conductivity calculations in isochorically heated warm dense aluminum

We present a theoretical approach to derive the dc conductivity of warm dense matter (WDM) from x-ray Thomson scattering data. Predictions for the conductivity of aluminum at condensed matter densities are given within a wide temperature range ($0.08\,\mathrm{eV}\lt {k}_{{\rm{B}}}T\lt 80$ eV). Strong correlation effects are taken into account by ionic structure factors. Screening and Pauli blocking are described via a pseudopotential. The results are compared with other theoretical models and simulations as well as with experimental measurements in the liquid metal regime and recent experiments in the WDM regime.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Multidimensional Coherent Spectroscopy of van der Waals materials and heterostructures (Final Technical Report)

This project advanced multidimensional coherent spectroscopy (MDCS) and related spectroscopic-imaging methods as quantitative probes of many-body optical excitations in two-dimensional (2D) van der Waals (vdW) semiconductors and their heterostructures. Monolayer transition-metal dichalcogenides (TMDs) such as MoSe 2 and WSe 2 provide a uniquely strong platform for excitonic physics due to reduced dielectric screening, which enhances Coulomb interactions and makes higher-order correlated states (e.g., biexcitons and exciton–trion correlations) more prominent than in conventional bulk semiconductors. At the same time, the same sensitivity that enables strong interactions also increases susceptibility to spatial inhomogeneity—e.g., strain gradients, wrinkles, nanoscale disorder potentials, and charge puddling—which can broaden resonances, obscure interaction signatures, and complicate device-to-device reproducibility. The work reported here addressed this dual opportunity and challenge by: (i) developing and deploying coherent multidimensional methods (including double-quantum MDCS) capable of isolating interaction signals with reduced background, (ii) integrating electrostatic control to tune carrier populations and interaction strengths in situ, and (iii) introducing complementary spatially resolved photoluminescence (PL) techniques—hyperspectral PL imaging and polarization-/field-dependent PL lineshape analysis—to directly quantify disorder, strain, and localization that govern the coherent response.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Study of Thermodynamic Vent and Screen Baffle Integration for Orbital Storage and Transfer of Liquid Hydrogen

A comprehensive analytical and experimental program was performed to determine the feasibility of integrating an internal thermodynamic vent system and a full wall-screen liner for the orbital storage and transfer of liquid hydrogen (LH2). Ten screens were selected from a comprehensive screen survey. The experimental study determined the screen bubble point, flow-through pressure loss, and pressure loss along rectangular channels lined with screen on one side, for the 10 screens using LH2 saturated at 34.5 N/cm2 (50 psia). The correlated experimental data were used in an analysis to determine the optimum system characteristics in terms of minimum weight for 6 tanks ranging from 141.6 m3 (5,000 ft3) to 1.416 m3 (50 ft3) for orbital storage times of 30 and 300 days.

Cady, E. C.↗

NASA NTRS1986

Model-based approaches for partitioning subjective workload assessments

Modified Petri nets (MPNs) were investigated as a workload modeling tool. The MPN model was screened for general sensitivity to changes in workloads. A canonical correlation was conducted between the MPN parameters and the workload ratings. The results of the canonical correlation indicated that the MPN model of the experimental task represented the task components that influenced the subjective workload.

Lyman, J.↗

NASA NTRS1989

Corrosion testing of candidates for the alkaline fuel cell cathode

Current/voltage data was obtained for specially made corrosion electrodes of some oxides and of gold materials for the purpose of developing a screening test of catalysts and supports for use at the cathode of the alkaline fuel cell. The data consists of measurements of current at fixed potentials and cyclic voltammograms. These data will have to be correlated with longtime performance data in order to fully evaluate this approach to corrosion screening. Corrosion test screening of candidates for the oxygen reduction electrode of the alkaline fuel cell was applied to two substances, the pyrochlore Pb2Ru2O6.5 and the spinel NiCo2O4. The substrate gold screen and a sample of the IFC Orbiter Pt-Au performance electrode were included as blanks. The pyrochlore data indicate relative stability, although nothing yet can be said about long term stability. The spinel was plainly unstable. For this type of testing to be validated, comparisons will have to be made with long term performance tests.

Singer, Joseph↗

NASA NTRS1990

Corrosion testing of candidates for the alkaline fuel cell cathode

Current/voltage data have been obtained for specially made corrosion electrodes of some oxides and of gold materials for the purpose of developing a screening test of catalysts and supports for use at the cathode of the alkaline fuel cell. The data consist of measurements of current at fixed potentials and cyclic voltammograms. These data will have to be correlated with longtime performance data in order to evaluate fully this approach to corrosion screening.

Singer, Joseph↗

NASA NTRS1995

Sizing up the sub-Tommotian unconformity in Siberia

Sedimentary rocks in the western Anabar region, northwestern Siberia, preserve an exceptional record of evolution and biogeochemical events near the Proterozoic-Cambrian boundary. Carbon isotopic data on petrographically and geochemically screened samples collected at 1 to 2 m intervals support correlation of the lower Anabar succession (Staraya Reckha and lower Manykai Formations) with sub-Tommotian carbonates of the Ust'-Yu-doma Formation in southeastern Siberia. In contrast, the upper Manykai and most of the overlying Medvezhya Formation appear to preserve a sedimentary and paleontological record of an evolutionary important time interval represented in southeastern Siberia only by the sub-Tommotian unconformity. Correlation of the Anabar section with other northern Siberian successions that contain well-dated volcanic rocks permits the estimate that the sub-Tommotian unconformity in southeastern Siberia spans approximately 3 to 6 m.y. Diverse small shelly fossils (but not archaeocyathans) previously thought to mark the base of the Tommotian Stage evolved sequentially throughout this earlier interval.

NASA Discipline Exobiology↗