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DOE OSTI2025

Magnetic evolution induced by freezing of Ag + fluctuations in an intercalated transition metal dichalcogenide

Here, we present a comprehensive study on the magnetic evolution processes in AgCrSe 2 using both neutron scattering and theoretical calculations. Additionally, the development of magnetic short-range correlation with decoupled interlayer interactions is confirmed between 55 and 200 K. Significant magneto-crystalline anisotropy energy around 0.1 meV of Cr 3+ is identified that mainly contributes to the robust existence of the in-plane magnetic correlations in the magnetic short-order regime. Furthermore, the indirect superexchange interactions through Cr-Se-Ag-Se-Cr path between the adjacent CrSe 6 octahedral layers is also demonstrated. In combination with the mutual coupling among multiple degrees of freedom (spin, phonon, lattice, and dipole), we reveal the key role of the freezing of Ag + fluctuations in preventing interlayer exchange interactions from decoupling.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Experimental and computational studies of the kinetics of the reaction of hydrogen peroxide with the amidogen radical

In this work, the pulsed-laser photolysis/laser-induced fluorescence method is used to study the kinetics of the reaction of NH 2 with H 2 O 2 to yield a second-order rate constant of (2.42 ± 0.55) × 10 –14 cm 3 molecule –1 s –1 at 412 K in 10–22 mbar of Ar bath gas. There are no prior measurements for comparison. To check this value and enable reliable extrapolation to other temperatures, we also compute thermal rate constants for this process over the temperature range 298–3000 K via multi-structural canonical variational transition-state theory with small-curvature multidimensional tunneling (MS-CVT/SCT). The CVT/SCT rate constants are derived using a dual-level direct dynamics approach utilizing single-point CCSD(T)-F12b/cc-pVQZ-F12 energies—corrected for core-valence and scalar relativistic effects—and M06-2X/MG3S geometries, gradients, and Hessians—for all stationary and non-stationary points along the reaction path. The multistructural method with torsional anharmonicity, based on a coupled torsional potential, is then employed to calculate correction factors for the rate constants, accounting for the comprehensive effects of torsional anharmonicity on the kinetics of this reaction system. The final MS-CVT/SCT rate constants are found to be in good agreement with our measurements and can be expressed in modified Arrhenius form as 2.13 × 10 –15 (T/298 K) 4.02 exp(–513 K/T) cm 3 molecule –1 s –1 over the temperature range of 298–3000 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

Thermodynamic measurements in a high pressure hydrogen-oxygen flame using Raman scattering from a broadband excimer laser

Raman scattering is an inelastic molecular scattering process in which incident radiation is reemitted at a fixed change in frequency. Raman spectroscopy can be used to measure the number density and temperature of the irradiated species. The strength of the Raman signal is inversely proportional to the wavelength raised to the fourth power. Consequently, high signal to noise ratios are obtained by using ultraviolet (UV) excitation sources. Using UV sources for Raman Spectroscopy in flames is complicated by the fact that some of the primary constituents in hydrogen-oxygen combustion absorb and reemit light in the UV and these fluorescence processes interfere with the Raman signals. This problem has been handled in atmospheric pressure flames in some instances by using a narrowband tunable excimer laser as a source. This allows for detuning from absorption transitions and the elimination of interfering fluorescence signals at the Raman wavelengths. This approach works well in the atmospheric pressure flame; however, it has two important disadvantages. First, injection-locked narrowband tunable excimer lasers are very expensive. More importantly, however, is the fact that at the high pressures characteristic of rocket engine combustion chambers, the absorption transitions are broadened making it difficult to tune to a spectral location at which substantial absorption would not occur. The approach taken in this work is to separate the Raman signal from the fluorescence background by taking advantage of the fact that Raman signal has nonisotropic polarization characteristics while the fluorescence signals are unpolarized. Specifically, for scattering at right angles to the excitation beam path, the Raman signal is completely polarized. The Raman signal is separated from the fluorescence background by collecting both horizontally and vertically polarized signals separately. One of the polarizations has both the Raman signal and the fluorescence background while the other has only the fluorescence signal. The Raman scatter is the difference between the signals. By choosing an appropriate optical setup, both signals can be obtained simultaneously with the same monochromator; hence, time resolved measurements are possible using this approach.

Hartfield, Roy, Jr.↗

NASA NTRS2016

Space Launch System Base Heating Test: Tunable Diode Laser Absorption Spectroscopy

This paper describes the Tunable Diode Laser Absorption Spectroscopy (TDLAS) measurement of several water transitions that were interrogated during a hot-fire testing of the Space Launch Systems (SLS) sub-scale vehicle installed in LENS II. The temperature of the recirculating gas flow over the base plate was found to increase with altitude and is consistent with CFD results. It was also observed that the gas above the base plate has significant velocity along the optical path of the sensor at the higher altitudes. The line-by-line analysis of the H2O absorption features must include the effects of the Doppler shift phenomena particularly at high altitude. The TDLAS experimental measurements and the analysis procedure which incorporates the velocity dependent flow will be described.

Parker, Ron↗

NASA NTRS2016

Space Launch System Base Heating Test: Tunable Diode Laser Absorption Spectroscopy

Parker, Ron↗

NASA NTRS2018

Development of Transition Edge Sensor Detectors Optimized for Single-Photon Spectroscopy in the Optical and Near-Infrared

The search for biosignatures in the atmospheres of exoplanets will be a key focus of future space telescopes that operate in the ultraviolet, visible, and near-infrared bands. Detection of biosignatures requires an instrument with moderate spectral resolving power ($R \sim 100$) and a large bandwidth ($\sim 400$ nm -- $\sim 1.8$ $\mu$m). Additionally, biosignature detection is a photon-starved science; instruments designed for these measurements would ideally combine high optical efficiency with quantum-limited photon detectors (i.e., detectors that exhibit zero dark current). In this work, we report on our efforts to develop energy resolving transition edge sensor (TES)-based detectors designed for biosignature detection. TESs operated as microcalorimeters are compelling detectors for this application. Unlike semiconductor detectors, TESs eliminate the need for dispersive optics and are truly single photon detectors -- fundamental TES noise yields uncertainty in the energies of detected photons, not in the number of detected photons. We introduce TESs designed for this application and discuss the path toward realizing a TES-based dispersionless spectrometer optimized for biosignature detection.

Instrumentation and Photography↗

NASA NTRS2018

Development of Transition Edge Sensor Detectors Optimized for Single-Photon Spectroscopy in the Optical and Near-Infrared

The search for biosignatures in the atmospheres of exoplanets will be a key focus of future space telescopes that operate in the ultraviolet, visible, and near-infrared bands. Detection of biosignatures requires an instrument with moderate spectral resolving power (R ~ 100) and a large bandwidth (~ 400 nm – ~ 1.8 µm). Additionally, biosignature detection is a photon-starved science; instruments designed for these measurements would ideally combine high optical efficiency with quantum-limited photon detectors (i.e., detectors that exhibit zero dark current). In this work, we report on our efforts to develop energy resolving transition edge sensor (TES)-based detectors designed for biosignature detection. TESs operated as microcalorimeters are compelling detectors for this application. Unlike semiconductor detectors, TESs eliminate the need for dispersive optics and are truly single photon detectors – fundamental TES noise yields uncertainty in the energies of detected photons, not in the number of detected photons. We introduce TESs designed for this application and discuss the path toward realizing a TES-based dispersionless spectrometer optimized for biosignature detection.

Instrumentation and Photography↗

NASA NTRS2002

A Ground Systems Architecture Transition for A Distributed Operations System

The Marshall Space Flight Center (MSFC) Ground Systems Department (GSD) recently undertook an architecture change in the product line that serves the ISS program. As a result, the architecture tradeoffs between data system product lines that serve remote users versus those that serve control center flight control teams were explored extensively. This paper describes the resulting architecture that will be used in the ISS payloads program, and the resulting functional breakdown of the products that support that architecture. It also describes the lessons learned from the path that was followed, as a migration of products cause the need to reevaluate the allocation of functions across the architecture. The result is a set of innovative ground system solutions that is scalable so it can support facilities of wide-ranging sizes, from a small site up to large control centers. Effective use of system automation, custom components, design optimization for data management, data storage, data transmissions, and advanced local and wide area networking architectures, plus the effective use of Commercial-Off-The-Shelf (COTS) products, provides flexible Remote Ground System options that can be tailored to the needs of each user. This paper offers a description of the efficiency and effectiveness of the Ground Systems architectural options that have been implemented, and includes successful implementation examples and lessons learned.

Sellers, Donna↗

DOE OSTI2026

Puget Sound Regional Council 2006 Household Activity Survey

The purpose of the 2006 Puget Sound Regional Council Household Activity Survey was to provide data for travel demand models for the Puget Sound region, for the assessment of current activity and travel patterns, and for the estimation of future activity and travel within the region under various policy scenarios. One important goal of this project is to improve planners' ability to evaluate impacts of future policies and actions on travel patterns and transportation facility use through the development of a database. This database both captures the current status of activity and travel in the region and includes attitudes, preferences, and choices about activities and travel. In the design of the 2006 survey, basic demographics, activities, and tour and travel characteristics were collected for every member (including children) of 4,746 households during a consecutive 48-hour travel period. Vehicle global positioning system (GPS) data were collected from a subsample of 220 of these households, including completed activity/travel diaries for each household member. (Up to three vehicles per household were equipped with GPS units). The final GPS tracking data contained detailed information on the travel paths of 220 households with two vehicles in the same 48-hour period recorded in the diaries.

1Hz data↗

NASA NTRS2008

Nitrogen-Pressure Shifts in the v3 Band of Methane Measured at Several Temperatures between 300 and 90 K

Remote sensing of the Earth's atmosphere requires accurate knowledge of spectroscopic line parameters for the molecules investigated. Knowledge of the temperature dependence of these parameters is also essential if agreement, at the noise level, between calculated and experimental data is to be achieved. The authors recently published results of nitrogen broadening measurements in the v3 band of 12CH4 using the 5.37 m long absorption path length all-copper Herriott cell. The temperature dependent line parameters determined in the laboratory were applied to fit a portion of the atmospheric spectrum recorded with a balloon-borne remote sensing FTIR instrument, called the Limb Profile Monitor of the Atmosphere, and operating in absorption against the sun. Since the authors had a relatively complete series of data for the P(9) transition in the v3 band of 12CH4, the A2 1 as well as the F2 1, F1 1 and A1 1 lines recorded at different pressures and at four temperatures between 300 and 90 K, we reanalyzed the data to derive pressure shift information at different temperatures. The temperatures for which data were collected and analyzed are 298, 140 and 90K. The high precision pressure shift data obtained here over a large range of temperature demonstrate the ability of our experimental arrangement to address specific questions on a given spectral window like in the balloon experiment or in a satellite project, for example.

Tumuhimbise, Anthony T.↗

DOE OSTI2020

An automated cluster surface scanning method for exploring reaction paths on metal-cluster surfaces

Metal-cluster surfaces present a wide variety of unique coordination environments. This complexity makes it difficult to manually probe the surface reactivity of such clusters. Here, we present a simple and automated method to systematically discover reaction pathways on cluster surfaces, based on the automated cluster surface scanning (ACSS) technique for mapping out potential energy surfaces. We showcase our method on 55-atom icosahedral Cu and Ag clusters, where we determine the activation energies of four elementary steps common in heterogeneous catalysis – hydrogen recombination (H* + H* → H 2 * + *), oxygen recombination (O* + O* → O 2 * + *), water formation (OH* + H* → H 2 O* + *), and CO oxidation (CO* + O* → CO 2 * + *) – with density functional theory calculations (DFT-PBE + D3). We show that the ACSS method requires significantly less human effort than the established manually performed climbing-image nudged elastic band (MP + CI-NEB) technique and locates transition states with comparable accuracy (root-mean-squared error of 0.10 eV) and similar computational cost. Rigorous sampling of the potential energy surface with the ACSS method allows one to locate all lowest-energy reaction pathways obtained via the MP+CI-NEB approach, as well as alternative pathways that one may have missed with the MP+CI-NEB approach due to the many possible pathways available on these clusters. The accuracy and efficiency afforded by the ACSS method could enable high-throughput exploration of the diverse reactivity of metal clusters.

36 MATERIALS SCIENCE↗

NASA NTRS1989

Rarefied-continuum gas dynamics transition for SUMS project

This program is to develop an analytic method for reducing SUMS data for the determination of the undisturbed atmosphere conditions ahead of the shuttle along its descending trajectory. It is divided into an internal flow problem, an external flow problem and their matching conditions. Since the existing method of Direct Simulation Monte Carlo (DSMC) failed completely for the internal flow problem, the emphasis is on the internal flow of a highly non-equilibrium, rarefied air through a short tube of a diameter much less than the gaseous mean free path. A two fluid model analysis of this internal flow problem has been developed and studied with typical results illustrated. A computer program for such an analysis and a technical paper published in Lecture Notes in Physics No. 323 (1989) are included as Appendices 3 and 4. A proposal for in situ determination of the surface accommodation coefficients sigma sub t and sigma e is included in Appendix 5 because of their importance in quantitative data reduction. A two fluid formulation for the external flow problem is included as Appendix 6 and a review article for AIAA on Hypersonic propulsion, much dependent on ambient atmospheric density, is also included as Appendix 7.

Cheng, Sin-I↗

DOE OSTI2021

Entanglement and many-body effects in collective neutrino oscillations

Collective neutrino oscillations play a crucial role in transporting lepton flavor in astrophysical settings, such as supernovae, where the neutrino density is large. In this regime, neutrino-neutrino interactions are important and simulations in the mean-field approximation show evidence for collective oscillations occurring at timescales much shorter than those associated with vacuum oscillations. In this work, we study the out-of-equilibrium dynamics of a corresponding spin model using matrix product states and show how collective bipolar oscillations can be triggered by many-body correlations if appropriate initial conditions are present. We find entanglement entropies scaling at most logarithmically in the system size suggesting that classical tensor network methods could be efficient in describing collective neutrino dynamics more generally. These observation provide a clear path forward, not only to increase the accuracy of current simulations, but also to elucidate the mechanism behind collective flavor oscillations without resorting to the mean-field approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2012

An Analysis of Operational Total Lightning Data During Long-Track Tornadoes

The 27 April 2011 tornado outbreak brought three distinct waves of tornadic thunderstorms to portions of Mississippi, Alabama, Tennessee, and Georgia, striking the Tennessee Valley of north Alabama and southern Tennessee particularly hard. A total of 42 tornado paths were surveyed across the fourteen county area covered by the National Weather Service (NWS) forecast office in Huntsville, Alabama. Ten of these tornadoes were on the ground for at least 20 miles, two had total path lengths over 130 miles, and six tornadoes were classified as violent (EF-4 or EF-5 on the Enhanced Fujita Scale). Many of these tornadoes occurred within the domain of the North Alabama Lightning Mapping Array (NALMA), a ground-based total lightning detection network owned and operated by the NASA Marshall Space Flight Center. Since 2003, the NASA Short-term Prediction Research and Transition Center has supplied data from NALMA in real time to NWS forecast offices in Huntsville, Knoxville/Tri-Cities, Birmingham, and Nashville. Previous research has documented the utility of total lightning information in predicting tornadogenesis, particularly when combined with other remote sensing tools. Basic warning decision-making during events such as 27 April is not the most difficult part of the process; instead, the focus of warning meteorologists shifts to looking for changes in intensity or possible particularly dangerous situations, since doppler radar velocity data often cannot distinguish between weak and strong tornadoes. To that end, this research attempts to determine if any correlation exists between flash densities of the longest-tracked tornadoes over time, and the surveyed wind speeds of the tornadoes. The long-track EF-5 tornado which struck the Hackleburg, Phil Campbell, and Tanner communities in north Alabama was the primary focus of this research due to its intensity and extended life cycle. However, not all tornadoes were available for total lightning analysis due to widespread power outages which negatively affected the detection efficiency and operation of the NALMA. Therefore, additional storms from 2008-2010 with tracks of at least 20 miles were analyzed for comparison purposes.

Carcione, Brian C.↗

NASA NTRS2003

A Ground Systems Architecture Transition for a Distributed Operations System

The Marshall Space Flight Center (MSFC) Ground Systems Department (GSD) recently undertook an architecture change in the product line that serves the ISS program. As a result, the architecture tradeoffs between data system product lines that serve remote users versus those that serve control center flight control teams were explored extensively. This paper describes the resulting architecture that will be used in the International Space Station (ISS) payloads program, and the resulting functional breakdown of the products that support this architecture. It also describes the lessons learned from the path that was followed, as a migration of products cause the need to reevaluate the allocation of functions across the architecture. The result is a set of innovative ground system solutions that is scalable so it can support facilities of wide-ranging sizes, from a small site up to large control centers. Effective use of system automation, custom components, design optimization for data management, data storage, data transmissions, and advanced local and wide area networking architectures, plus the effective use of Commercial-Off-The-Shelf (COTS) products, provides flexible Remote Ground System options that can be tailored to the needs of each user. This paper offers a description of the efficiency and effectiveness of the Ground Systems architectural options that have been implemented, and includes successful implementation examples and lessons learned.

Sellers, Donna↗

DOE OSTI2025

Tunneling Barrier-Integrated Gold Nanofilms for Negative Strain Gauging with Near-Zero Energy Consumption

Wireless strain sensors with minimal power needs are essential for long-term monitoring in energy-limited environments. We present a soft tunneling barrier-integrated gold thin film for negative strain sensing with near-zero energy consumption. The device features a strain-induced transition from an insulating to a metallic state, increasing conductivity by 9 orders of magnitude under a controlled strain. It consists of Au-PDMS-Au nanofilm layers, where the Au structures are near the percolation threshold and the PDMS layer acts as a tunneling barrier. Under strain, thinning due to the Poisson effect lowers the barrier’s potential height, enabling electron tunneling and forming an electrical path. Further, with a standby power consumption of ~10 –5 mW over 10 6 times lower than conventional sensors (~12.5 mW), this device is ideal for real-time, long-term stationary structural monitoring in multiple locations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Staged cooling of a fusion-grade plasma in a tokamak thermal quench

Abstract In tokamak disruptions where the magnetic connection length becomes comparable to or even shorter than the plasma mean-free-path, parallel transport can dominate the energy loss and the thermal quench of the core plasma goes through four phases (stages) that have distinct temperature ranges and durations. The main temperature drop occurs while the core plasma remains nearly collisionless, with the parallel electron temperature T e ∥ dropping in time t as T e ∥ ∝ t − 2 and a cooling time that scales with the ion sound wave transit time over the length of the open magnetic field line. These surprising physics scalings are the result of effective suppression of parallel electron thermal conduction in an otherwise bounded, quasineutral, and collisionless plasma, which is different from what are known to date on electron thermal conduction along the magnetic field in a nearly collisionless and quasineural plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗