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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72

Statistical data analysis of x-ray spectroscopy data enabled by neural network accelerated Bayesian inference

Bayesian inference applied to x-ray spectroscopy data analysis enables uncertainty quantification necessary to rigorously test theoretical models. However, when comparing to data, detailed atomic physics and radiation transfer calculations of x-ray emission from non-uniform plasma conditions are typically too slow to be performed in line with statistical sampling methods, such as Markov Chain Monte Carlo sampling. Furthermore, differences in transition energies and x-ray opacities often make direct comparisons between simulated and measured spectra unreliable. Here, we present a spectral decomposition method that allows for corrections to line positions and bound–bound opacities to best fit experimental data, with the goal of providing quantitative feedback to improve the underlying theoretical models and guide future experiments. In this work, we use a neural network (NN) surrogate model to replace spectral calculations of isobaric hot-spots created in Kr-doped implosions at the National Ignition Facility. The NN was trained on calculations of x-ray spectra using an isobaric hot-spot model post-processed with Cretin, a multi-species atomic kinetics and radiation code. The speedup provided by the NN model to generate x-ray emission spectra enables statistical analysis of parameterized models with sufficient detail to accurately represent the physical system and extract the plasma parameters of interest.

47 OTHER INSTRUMENTATION↗

Up and down quark structure of the proton

We report an improved measurement of the valence u and d quark distributions from the forward-backward asymmetry in the Drell-Yan process using 8.6 fb − 1 of data collected with the D0 detector in p p ¯ collisions at s = 1.96 . This analysis provides the values of new structure parameters that are directly related to the valence up and down quark distributions in the proton. In other experimental results measuring the quark content of the proton, d quark contributions are mixed with those from other quark flavors. In this measurement, the u and d quark contributions are separately extracted by applying a factorization of the QCD and electroweak portions of the forward-backward asymmetry. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Diffusion of Atoms in Glassy Mixtures of Deuterium and Lithium

The diffusion coefficients of D and Li were calculated in amorphous, glassy Li+D mixtures for various concentrations of D in lithium over the temperature range 100–1000 K. The densities of the mixtures as a function of temperature were also determined. The diffusion coefficients were obtained by the analysis of the mean-squared displacement using molecular dynamics with ReaxFF, a reactive force field. In conclusion, the diffusion and density data obtained for Li+D mixtures were compared with the available experimental and calculated data reported in the literature.

Diffusion↗

Weightless Environment Training Facility (WETF) materials coating evaluation, volume 2

This volume consists of Appendices A and B to the report on the Weightless Environment Training Facility Materials Coating Evaluation project. The project selected 10 coating systems to be evaluated in six separate exposure environments, and subject to three tests for physical properties. Appendix A holds the coating system, surface preparation, and application data. Appendix B holds the coating material infrared spectra.

Source record↗

Numerical modeling of impurity powder injection in W7-X

In this work, we present numerical simulation results of powder injection in W7-X using the EMC3-EIRENE and DIS codes. First, we model powder injection experiments performed in W7-X with the Probe Mounted Powder Injector. The simulation results qualitatively agree with visible imaging measurements. Secondly, we perform predictive simulations to guide the installation of an Impurity Powder Dropper in W7-X, allowing to choose in between several available non-vertical ports to maximize the amount of powder penetrating into the plasma, as well as the verticality of the port, to minimize sticking of the powders in the in-vessel stainless steel guiding tube. Port AEM41 is selected as the best candidate for IPD installation. The robustness of the simulation results has been verified for different plasma densities, powder materials and sizes, powder friction coefficient and changes in the plasma flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

With a longer-term goal of addressing the comparative behavior of the aqueous halides F−, Cl−, Br−, and I− on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for those anions. We confirm that energetically optimal (H2O)nX clusters, with X = Cl−, Br−, and I−, exhibit surface hydration structures. Computed free energies, based on optimized surface hydration structures utilizing a harmonic approximation, typically (but not always) disagree with experimental free energies. To remedy the harmonic approximation, we utilize single-point electronic structure calculations on cluster geometries sampled from an AIMD (ab initio molecular dynamics) simulation stream. This rough-landscape procedure is broadly satisfactory and suggests unfavorable ligand crowding as the physical effect addressed. Nevertheless, this procedure can break down when n≳4, with the characteristic discrepancy resulting from a relaxed definition of clustering in the identification of (H2O)nX clusters, including ramified structures natural in physical cluster theories. With ramified structures, the central equation for the present rough-landscape approach can acquire some inconsistency. Extension of these physical cluster theories in the direction of QCT should remedy that issue, and should be the next step in this research direction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observational process data analytics using causal inference

Voluminous process data are available with the paradigm shift toward smart manufacturing. However, most historical data are observational, containing noncausal correlations due to confounders and mediators. Estimating causal effects from observational data remains a bottleneck in leveraging them for active applications such as optimization and control. Further, this work aims to introduce a causal modeling framework for analyzing observational process data and extracting quantitative causal information. We demonstrate a real-world application in steel manufacturing where causal inference is used to analyze observational production data and improve the steelmaking process. Additionally, we propose a novel formulation for identifying critical process parameters from observational data, where causal inference is combined with variance-based methods to estimate corresponding risks of interventions to the manufacturing system. The proposed methods are compared with statistical ones to illustrate that causally interpreting statistical correlation leads to problematic results, while the provided workflow generates satisfactory strategies for process improvement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Resolving the Heat Generated from ZrO 2 Atomic Layer Deposition Surface Reactions

Abstract In situ pyroelectric calorimetry and spectroscopic ellipsometry were used to investigate surface reactions in atomic layer deposition (ALD) of zirconium oxide (ZrO 2 ). Calibrated and time‐resolved in situ ALD calorimetry provides new insights into the thermodynamics and kinetics of saturating surface reactions for tetrakis(dimethylamino)zirconium(IV) (TDMAZr) and water. The net ALD reaction heat ranged from 0.197 mJ cm −2 at 76 °C to 0.155 mJ cm −2 at 158 °C, corresponding to an average of 4.0 eV/Zr at all temperatures. A temperature dependence for reaction kinetics was not resolved over the range investigated. The temperature dependence of net reaction heat and distribution among metalorganic and oxygen source exposure is attributed to factors including growth rate, equilibrium surface hydroxylation, and the extent of the reaction. ZrO 2 ‐forming surface reactions were investigated computationally using DFT methods to better understand the influence of surface hydration on reaction thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

3D‐Printed Carbon Nanoneedle Electrodes for Dopamine Detection in Drosophila

In vivo electrochemistry in small brain regions or synapses requires nanoelectrodes with long straight tips for submicron scale measurements. Nanoelectrodes can be fabricated using a Nanoscribe two-photon printer, but annealed tips curl if they are long and thin. We propose a new pulling-force strategy to fabricate a straight carbon nanoneedle structure. A micron-width bridge is printed between two blocks. The annealed structure shrinks during pyrolysis, and the blocks create a pulling force to form a long, thin, and straight carbon bridge. Parameterization study and COMSOL modeling indicate changes in the block size, bridge size and length affect the pulling force and bridge shrinkage. Electrodes were printed on niobium wires, insulated with aluminum oxide, and the bridge cut with focused ion beam (FIB) to expose the nanoneedle tip. Annealed needle diameters ranged from 400 nm to 5.25 μm and length varied from 50.5 μm to 146 μm. The electrochemical properties are similar to glassy carbon, with good performance for dopamine detection with fast-scan cyclic voltammetry. Nanoelectrodes enable biological applications, such as dopamine detection in a specific Drosophila brain region. Long and thin nanoneedles are generally useful for other applications such as cellular sensing, drug delivery, or gas sensing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Proton nuclear magnetic resonance (1H NMR) of flammable organic chemicals in radioactive high–level supernatant waste at the Savannah River Site (SRS)

The Savannah River Site stores approximately 36 million gallons of radioactive and hazardous waste that contains approximately 245 million curies. The waste is sent through various chemical processes to reduce its volume and to separate various components. The facility plans to replace formic acid (a chemical used to reduce soluble mercury) with glycolic acid. Recycle solution with glycolate may flow back to the tank farm, where the glycolate can generate hydrogen gas by thermal and radiolytic mechanisms. The current analytical method for detecting glycolate (ion chromatography) in supernatant requires a large dilution to reduce interference from the nitrate anions. Hydrogen nuclear magnetic resonance is an analytical method that requires less sample dilution. It takes advantage of the CH 2 group in glycolate. Liquid samples were spiked with four different levels of glycolate to build a calibration line, as it is recommended in the standard addition method. The detection and quantitation limits determined were 1 and 5 ppm, respectively, for 32 scans, which is well below the process limit of 10 ppm. In one test, 800 scans of a supernatant spiked with 1 ppm glycolate resulted in a -CH 2 peak with a signal-to-noise ratio of 36.

1H↗

Wormhole calculus, replicas, and entropies

We investigate contributions of spacetime wormholes, describing baby universe emission and absorption, to calculations of entropies and correlation functions, for example those based on the replica method. We find that the rules of the “wormhole calculus”, developed in the 1980s, together with standard quantum mechanical prescriptions for computing entropies and correlators, imply definite rules for limited patterns of connection between replica factors in simple calculations. These results stand in contrast with assumptions that all topologies connecting replicas should be summed over, and call into question the explanation for the latter. In a “free” approximation baby universes introduce probability distributions for coupling constants, and we review and extend arguments that successive experiments in a “parent” universe increasingly precisely fix such couplings, resulting in ultimately pure evolution. Once this has happened, the nontrivial question remains of how topology-changing effects can modify the standard description of black hole information loss.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Search for CP violation in the phase space of D 0 → π⁻π⁺π 0 decays with the energy test

A search for CP violation in D 0 → π - π + π 0 decays is reported, using pp collision data collected by the LHCb experiment from 2015 to 2018 corresponding to an integrated luminosity of 6 fb - 1 . An unbinned model-independent approach provides sensitivity to local CP violation within the two-dimensional phase space of the decay. The method is validated using the Cabibbo-favoured channel D 0 → K - π + π 0 and background regions of the signal mode. The results are consistent with CP symmetry in this decay.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measurement of CP asymmetries and branching fraction ratios of B – decays to two charm mesons

The CP asymmetries of seven B – decays to two charm mesons are measured using data corresponding to an integrated luminosity of 9 fb –1 of proton-proton collisions collected by the LHCb experiment. Decays involving a D *0 or ${D}_s^{\ast -}$ meson are analysed by reconstructing only the D 0 or ${D}_s^{-}$ decay products. This paper presents the first measurement of $\mathcal{A}$ CP (B – → ${D}_s^{\ast -}$ D 0 ) and $\mathcal{A}$ CP (B – → ${D}_s^{-}$D $\ast$0 ), and the most precise measurement of the other five CP asymmetries. There is no evidence of CP violation in any of the analysed decays. Additionally, two ratios between branching fractions of selected decays are measured.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Carbon nanospikes have improved sensitivity and antifouling properties for adenosine, hydrogen peroxide, and histamine

Carbon nanospikes (CNSs) are a new nanomaterial that has enhanced surface roughness and surface oxide concentration, increasing the sensitivity for dopamine detection. However, CNS-modified electrodes (CNSMEs) have not been characterized for other neurochemicals, particularly those with higher oxidation potentials. The purpose of this study was to evaluate CNSMEs for the detection of adenosine, hydrogen peroxide (H 2 O 2 ), and histamine. The sensitivity increased with CNSs, and signals at CNSMEs were about 3.3 times higher than CFMEs. Normalizing for surface area differences using background currents, CNSMEs show an increased signal of 4.8 times for adenosine, 1.5 times for H 2 O 2 , and 2 times for histamine. CNSMEs promoted the formation of secondary products for adenosine and histamine, which enables differentiation from other analytes with similar oxidation potentials. Furthermore, CNSs also selectively enhance the sensitivity for adenosine and histamine compared to H 2 O 2 . A scan rate test reveals that adenosine is more adsorption-controlled at CNS electrodes than CFMEs. CNSMEs are antifouling for histamine, with less fouling because the polymers formed after histamine electrooxidation do not adsorb due to an elevated number of edge planes. CNSMEs were useful for detecting each analyte applied in brain slices. Because of the hydrophilic surface compared to CFMEs, CNSMEs also have reduced biofouling when used in tissue. Therefore, CNSMEs are useful for tissue measurements of adenosine, hydrogen peroxide, and histamine with high selectivity and low fouling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Study of Pile-Up Effects in Decay Energy Spectroscopy

Pile-up is an unavoidable complication for cryogenic detectors with relatively large heat capacities and slow rise time, such as systems for decay energy spectroscopy employing large Au absorbers. We have simulated the spectral response of such slow cryogenic detectors using Monte-Carlo algorithms to investigate the effects of pile-up on absolute and relative activity measurements. We focus on the impact of non-distinguishable pile-up that occurs when the rising edges of two waveforms originating from different events overlap in time and are interpreted as a single event. This effect can not be readily identified and corrected in experimental data. We investigated two representative cases of absolute decay counting and plutonium isotopic analysis and find that pile-up can distort the reconstruction of both the absolute and relative activities. This Monte-Carlo methodology quantifies of pile-up effects and provides a systematic methodology for calculating corrective factors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Role of Kinetic Instabilities and Waves in Collisionless Magnetic Reconnection

Magnetic reconnection converts magnetic field energy into particle energy by breaking and reconnecting magnetic field lines. Magnetic reconnection is a kinetic process that generates a wide variety of kinetic waves via wave-particle interactions. Kinetic waves have been proposed to play an important role in magnetic reconnection in collisionless plasmas by, for example, contributing to anomalous resistivity and diffusion, particle heating, and transfer of energy between different particle populations. These waves range from below the ion cyclotron frequency to above the electron plasma frequency and from ion kinetic scales down to electron Debye length scales. This review aims to describe the progress made in understanding the relationship between magnetic reconnection and kinetic waves. We focus on the waves in different parts of the reconnection region, namely, the diffusion region, separatrices, outflow regions, and jet fronts. Particular emphasis is placed on the recent observations from the Magnetospheric Multiscale (MMS) spacecraft and numerical simulations, which have substantially increased the understanding of the interplay between kinetic waves and reconnection. Some of the ongoing questions related to waves and reconnection are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

Outstanding Questions and Future Research on Magnetic Reconnection

This short article highlights unsolved problems of magnetic reconnection in collisionless plasma. Advanced in-situ plasma measurements and simulations have enabled scientists to gain a novel understanding of magnetic reconnection. Nevertheless, outstanding questions remain concerning the complex dynamics and structures in the diffusion region, cross-scale and regional couplings, the onset of magnetic reconnection, and the details of particle energization. We discuss future directions for magnetic reconnection research, including new observations, new simulations, and interdisciplinary approaches.

79 ASTRONOMY AND ASTROPHYSICS↗

Inelastic peridynamic model for molecular crystal particles

The peridynamic theory of solid mechanics is applied to modeling the deformation and fracture of micrometer-sized particles made of organic crystalline material. A new peridynamic material model is proposed to reproduce the elastic–plastic response, creep, and fracture that are observed in experiments. The model is implemented in a three-dimensional, meshless Lagrangian simulation code. In the small deformation, elastic regime, the model agrees well with classical Hertzian contact analysis for a sphere compressed between rigid plates. Under higher load, material and geometrical nonlinearity is predicted, leading to fracture. Finally, the material parameters for the energetic material CL-20 are evaluated from nanoindentation test data on the cyclic compression and failure of micrometer-sized grains.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗