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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 361 records · Page 20

All sources NASA NTRS DOE OSTI

DOE OSTI2025

A theoretical kinetic study of ĊH 3 + ṄH 2 : From electronic structure to NH 3 /CH 4 combustion modelling implications

Carbon–nitrogen interaction reactions play an important role in governing the reactivity of ammonia blended fuels. However, there remains uncertainties regarding their detailed reaction pathways and rate constants, hampering the development of high-fidelity chemical kinetic models. In this study, the kinetics of ĊH 3 + ṄH 2 , a key C–N interaction reaction in ammonia/methane blend combustion have been investigated. The potential energy surface has been explored using the high-level ANL0F method, yielding highly accurate stationary point energies that agree with ATcT values within 0.1 kcal mol –1 . Variable reaction coordinate transition state theory is used to treat the barrierless association and decomposition reaction channels, based on directly sampled radical-radical interaction energies at the CASPT2-F12(2e,2o)/cc-pVTZ-F12 level of theory. The minimum transitional mode numbers of states obtained are then coupled with the RRKM/master equation to calculate temperature- and pressure-dependent rate constants. Our a priori calculations capture available experimental measurements from the literature very well. The calculated rate constants have been incorporated into an NH 3 /CH 4 chemical kinetic model currently under development at the University of Galway. The effect of the updated kinetic data for ĊH 3 + ṄH 2 on model predicted NH 3 /CH 4 fuel reactivity is elucidated.

ab initio↗

DOE OSTI2022

Importance of interface open circuit potential on aqueous hydrogenolytic reduction of benzyl alcohol over Pd/C

Abstract The open circuit potential (OCP) established by the quasi-equilibrated electrode reaction of H 2 and H 3 O + (hydr.) , complicates catalytic reactions significantly. The hydrogenolysis rate of benzylic alcohol on Pd/C increases 2-3 orders of magnitude with the pH decreasing from 7 to 0.6. The reaction follows a pathway of protonated benzyl alcohol dehydration to a benzylic carbenium ion, followed by a hydride addition to form toluene. The dehydration of protonated benzyl alcohol is kinetic relevent, thus, being enhanced at lower pH. The OCP stabilizes all cationic species in the elementary steps. Particularly, the initial state (benzyl alcohol oxonium ion) is less stabilized than the dehydration transition state and the product (benzylic carbenium), thus, lowering the free energy barrier of the rate-determining step. In accordance, the rate increased with increasingly negative OCP. Beside OCP, an external negative electric potential in an electrocatlaytic system was also demonstrated to enhance the rate in the same way.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2005

Current Signature Sensor

A solenoid health monitoring system uses a signal conditioner and controller assembly in one embodiment that includes analog circuitry and a DSP controller. The analog circuitry provides signal conditioning to the low-level raw signal coming from a signal acquisition assembly. Software running in a DSP analyzes the incoming data (recorded current signature) and determines the state of the solenoid whether it is energized, de-energized, or in a transitioning state. In one embodiment, the software identifies key features in the current signature during the transition phase and is able to determine the health of the solenoid.

Jose M Perotti↗

NASA NTRS2005

Current signature sensor

Perotti, Jose M.↗

NASA NTRS1990

Further observations of rotationally excited far-infrared O-16H and O-18H emission in Orion-KL - Tighter constraints on the nature of the emitting region

Observations within 1 arcmin of Orion-KL have led to the detection of the O-16H rotational cross-ladder transition at 53.351 microns and the O-18H rotational ground-state transition at 120.1719 microns, both of which exhibit a P-Cygni profile and demonstrate that the OH gas is expanding out from the central BN/KL IR cluster. The best overall fit to these data requires emission from the three main components of the gas: (1) postshocked gas, (2) the cool postshocked region, and (3) the plateau region. All three components require a significant radiative background in order to fit the data.

Melnick, G. J.↗

DOE OSTI2025

Shubnikov–de Haas oscillations reaching the quantum limit in two-dimensional electron systems at SrTi⁢O 3 (111) interfaces

Transition metal oxides in the (111) orientation have been predicted to harbor topological phases and unconventional quantum states because of their hexagonal crystal symmetry and strong interactions between charge, spin, and orbital degrees of freedom. We report Shubnikov–de Haas oscillations into the quantum limit at magnetic fields up to 35 T in high-mobility (>20 000 c⁢m 2 V −1 s −1 ) two-dimensional electron liquids at (111)-oriented SrTi⁢O 3 interfaces with controllable carrier densities. Spin splitting is observed at low Landau levels, which is attributed to the interplay between the Zeeman splitting and Rashba spin-orbit coupling according to our theoretical modeling, yielding Landé factor 𝑔 = 0.29 and Rashba coefficient 𝛼 = 0.6 meV nm. Furthermore, at high magnetic field after the system reaches the lowest Landau level, the temperature dependence of the resistance shows a metallic to insulating state transition with the magnetoresistance changing significantly from a primarily quadratic to a large linear field dependence.

Magnetoresistance↗

DOE OSTI2024

Probing Supercritical Phase Transition using Ultrafast X-ray Diagnostics (Final Technical Report)

Over recent years, several hypotheses have been put forward to elucidate supercritical transition states. Despite significant progress on the fundamental understanding of fluids at these supercritical conditions, important questions concerning the microstructure and dynamical processes remain. A particular research issue is hereby the fundamental understanding of the morphology of the molecular microstructure and its effect on the macroscopic behaviour and thermodynamic response functions. It is widely believed that the supercritical state is homogeneous without structural and dynamic observables to distinguish between a liquid and a vapor. However, recent investigations have identified regions of distinct liquid-like or vapor-like properties even under supercritical conditions. Specifically, it was shown that the transition between liquid-like and vapor-like states occurs across an extension to the coexistence line, marked by almost discontinuous changes in fluid properties. This transition was first identified experimentally by Nishikawa and Tanaka and stands in contrast to the classical presentation of the supercritical state space as a featureless, homogeneous domain. Structurally, the most important properties of supercritical fluids are the dynamic heterogeneities and local density fluctuations that are present within the fluid state at the microscopic level. These inhomogeneities are associated with the formation of molecular clusters of various sizes with liquid-like properties separated by voids of unbound gas-phase molecules which continuously restructure itself at picosecond timescales. By utilizing ultrafast X-ray Photon Correlation Spectroscopy (XPCS) at the Linac Coherent Light Source (LCLS) and X-ray synchrotron measurements as an experimental probe of these structural changes at the molecular level we seek to elucidate the higher-order phase transition from a liquid-like to a vapor-like state in the region extending the critical point. Open questions we seek to address particularly with XPCS are: (i) the underlying mechanisms responsible for the density fluctuations at supercritical conditions and how these dynamical processes at the molecular level affect the thermodynamic response functions and (ii) on what timescales do dynamical processes evolve that are associated with thermalization, molecular diffusion, and intermolecular cluster transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Actively Pumped Optical Filters at 532 nm

The operation of two narrow-band optical filters at 532.33 nm is presented. Both of these filters operate on the 4P(sub 1/2) to 8S(sub 1/2) excited-state transition in potassium vapor. One of the filters is based on excited-state Faraday effect, and requires the application of an external axial magnetic field. The peak transmission of this filter is approximately 3.5% with a linewidth of less than 10 GHz. The second filter does not require a magnetic field for its operation, but readily attains peak transmissions of 25-30%. The 4P(sub 1/2) state is excited by a 769.9 nm light pulse which is linearly polarized for the first scheme and circularly polarized for the second.

Billmers, Richard I.↗

DOE OSTI2026

A simulation framework for evaluating electronic order workflows in integrated health records

Electronic health record (EHR) systems are critical to modern healthcare delivery, yet the dynamic workflows that govern electronic order processing remain underexplored. Inefficiencies in these digital pathways can cause delays in care, repetitive workloads, and even patient harm. This study presents a discrete-event simulation framework used to reconstruct and evaluate EHR-based order workflows in a large integrated healthcare system. Using real-world data extracted from the Veterans Health Administration’s Corporate Data Warehouse, the authors mapped order events to standardized state transitions and modeled their progression across different facilities of varying complexity levels. After being calibrated with empirical distributions of transition times and validated against observed time-in-system metrics, the simulation demonstrates close alignment with historical performance. Scenario analyses reveal that resource capacity constraints significantly amplify the impact of electronic order surges, which are reflected in the disproportionate growth in backlogs and processing delays. Adjustments in transition probabilities further increased recirculation and extended workflow paths. Network-based analysis identified Reserved, InProgress, and Completed as structurally critical states that function as hubs within the process network but the transitions in-between also act as major bottlenecks. These results showcased the effectiveness of simulation-based approaches in monitoring EHR order processing performance and evaluating consequences of workflow changes on healthcare network resources planning. The proposed simulation framework provides a scalable data-driven tool to support operational decision-making and improve the efficiency of electronic order management in complex healthcare environments.

Engineering↗

DOE OSTI2025

Exploring Anomalous Photoelectron Angular Distributions in the Photoelectron Spectra of Gd 3 O 3 – : Study of Gd 3 O 2 – and Gd 3 O 3 – Using Photoelectron Spectroscopy and Density Functional Theory Calculations

Anion photoelectron (PE) spectra of lanthanide oxide clusters obtained previously have exhibited anomalous photoelectron angular distributions which were attributed to strong PE–valence electron (PEVE) interactions. Here, to further explore this effect, we have obtained the PE spectra of Gd 3 O 2 – and Gd 3 O 3 – , two clusters that have similarly complex electronic structures but contrasting symmetries. The spectra exhibit manifolds of detachment transitions at similar binding energies in a 0.5 eV window of energy. The electron affinity of Gd 3 O 2 is measured to be 1.29 ± 0.05 eV, and that of Gd 3 O 3 is 1.31 ± 0.05 eV. As seen in previous studies on lanthanide oxide cluster anions in lower than conventional oxidation states, transitions in spectra obtained lower photon energies are more congested than those obtained with higher photon energy, a signature of strong PEVE interactions. While the detachment transitions have predominantly parallel photoelectron angular distributions (PAD), the PAD varies across the manifold of transitions in the PE spectrum of Gd 3 O 3 – in a way that suggests four different subgroups of transitions. Results of calculations on Gd 3 O 2 – suggest kite or V-shape structures with antiferromagnetic coupling between one of the 4f 7 subshells with the two others. Calculations on Gd 3 O 3 – more definitively point to ring structures with a nearly isoenergetic ferromagnetically coupled high spin (24-tet) state and a dectet state in which one of the 4f 7 subshells is antiferromagnetically coupled with the other two. Taking these results as qualitative, we propose that strong mixing between the unperturbed states predicted computationally leads to overlapping transitions with different PADs.

anions↗

DOE OSTI2024

Quenching of the quantum p -strength in light exotic nuclei

One-nucleon spectroscopic overlaps, their strength or spectroscopic factors (SFs), and nucleon removal cross sections for light nuclei in the mass range A≤12 were evaluated using the fully correlated Quantum Monte Carlo (QMC) wave functions (WFs). Harder (AV18+UX) and softer (NV2+3) bare interactions were used providing consistent results. The SFs were also taken from simple Shell Model (SM) calculations. This structure information was incorporated in the standard three-body Faddeev/Alt-Grassberger-Sandhas reaction formalism to evaluate the (p,pN) cross sections. The results further our understanding of the quenching of the quantum p-shell strength obtained from structure and reactions. We have found the ratios of the total QMC sums of SFs to the SM ones to be uniform and ∼ 3/4. The corresponding ratios of the sums Below Particle Threshold (BPT) of SFs, as well as of total cross sections, deviate strikingly from the uniform trend in some special cases. We find these ratios to be close to unit for 9 Li → 8 Li + n and 9 C → 8 B + p. In contrast, they are strongly reduced for 11 C → 10 C + n and 11 B → 10 Be + p mirror transitions, resulting from the quenching of the strength for low-lying 2 + final state transitions. The QMC theoretical cross section BPT for 11 C(p,pn) is about two times smaller than the experimental data.

(p,pN) reactions↗

NASA NTRS1991

Determinate-state convolutional codes

A determinate state convolutional code is formed from a conventional convolutional code by pruning away some of the possible state transitions in the decoding trellis. The type of staged power transfer used in determinate state convolutional codes proves to be an extremely efficient way of enhancing the performance of a concatenated coding system. The decoder complexity is analyzed along with free distances of these new codes and extensive simulation results is provided of their performance at the low signal to noise ratios where a real communication system would operate. Concise, practical examples are provided.

Collins, O.↗

NASA NTRS2002

Studying X-Ray Binaries with High Energy Frequency Quasi-Periodic Oscillations

The goal of this investigation is to further our understanding of the dynamics of secreting neutron stars and black holes in the hope of using these systems as probes of the physics of strong gravitational fetus. The main focus of this work has been a multi-year program of simultaneous millisecond X-ray timing and spectral observations carried out with the Rossi X-Ray Timing Explorer (RXTE) to perform the X-ray timing and one of the satellites Asca, BeppoSAX, or Chandra to perform X-ray spectral measurements. With the advent of Chandra, we have extended our work to incLude extragalactic X-ray binaries. We conducted a comprehensive study of the X-ray and radio behavior of the Black Hole Candidate (BHC) X-ray transient XTE J1550-564 using RXTE, Chandra, and the Australian Telescope Compact Array (ATCA). We showed that strong radio emission is associated with major X-ray outbursts involving an X-ray state transition, while a compact radio jet is seen in the low/hard X-ray state found in the outburst decay. Interesting, the total energy required to produce the compact jet may be a substantial fraction of the total accretion energy of the system in that state. We also performed a detailed study of the spectral and timing properties of the decay. In joint RXTE/BeppoSAX observations of the neutron-star X-ray binary Cyg X-2, we discovered a correlation between the timing properties (the frequency of the horizontal branch oscillations) and the properties of a soft, thermal component of the X-ray spectrum. d e showed that more det<iiled measurements of this source may lead to constraints on models of the accretion flow and the emission of X- ray from accreting neutron stars. We have completed analysis of RXTE observations of the X-ray transient SAX J1750.8-2900 made after detection of X-ray bursts from the source with the BeppoSAX Wide-Field Camera. We discovered millisecond oscillations in both the persistent emission and in the X-ray bursts.

Kaaret, P.↗

NASA NTRS1987

File Usage Analysis and Resource Usage Prediction: a Measurement-Based Study

A probabilistic scheme was developed to predict process resource usage in UNIX. Given the identity of the program being run, the scheme predicts CPU time, file I/O, and memory requirements of a process at the beginning of its life. The scheme uses a state-transition model of the program's resource usage in its past executions for prediction. The states of the model are the resource regions obtained from an off-line cluster analysis of processes run on the system. The proposed method is shown to work on data collected from a VAX 11/780 running 4.3 BSD UNIX. The results show that the predicted values correlate well with the actual. The coefficient of correlation between the predicted and actual values of CPU time is 0.84. Errors in prediction are mostly small. Some 82% of errors in CPU time prediction are less than 0.5 standard deviations of process CPU time.

Devarakonda, Murthy V.-S.↗

NASA NTRS1987

Predictability of process resource usage: A measurement-based study of UNIX

A probabilistic scheme is developed to predict process resource usage in UNIX. Given the identity of the program being run, the scheme predicts CPU time, file I/O, and memory requirements of a process at the beginning of its life. The scheme uses a state-transition model of the program's resource usage in its past executions for prediction. The states of the model are the resource regions obtained from an off-line cluster analysis of processes run on the system. The proposed method is shown to work on data collected from a VAX 11/780 running 4.3 BSD UNIX. The results show that the predicted values correlate well with the actual. The correlation coefficient between the predicted and actual values of CPU time is 0.84. Errors in prediction are mostly small. Some 82% of errors in CPU time prediction are less than 0.5 standard deviations of process CPU time.

Devarakonda, Murthy V.↗

NASA NTRS1989

Predictability of process resource usage - A measurement-based study on UNIX

A probabilistic scheme is developed to predict process resource usage in UNIX. Given the identity of the program being run, the scheme predicts CPU time, file I/O, and memory requirements of a process at the beginning of its life. The scheme uses a state-transition model of the program's resource usage in its past executions for prediction. The states of the model are the resource regions obtained from an off-line cluster analysis of processes run on the system. The proposed method is shown to work on data collected from a VAX 11/780 running 4.3 BSD UNIX. The results show that the predicted values correlate well with the actual. The correlation coefficient betweeen the predicted and actual values of CPU time is 0.84. Errors in prediction are mostly small. Some 82 percent of errors in CPU time prediction are less than 0.5 standard deviations of process CPU time.

Devarakonda, Murthy V.↗

NASA NTRS2004

Gamma-ray Spectral Characteristics of Thermal and Non-thermal Emission from Three Black Holes

Cygnus X-1 and the gamma-ray transients GROJ0422+32 and GROJ1719-24 displayed similar spectral properties when they underwent transitions between the high and low gamma-ray (30 keV to few MeV) intensity states. When these sources were in the high (gamma)-ray intensity state ((gamma)2, for Cygnus X-l), their spectra featured two components: a Comptonized shape below 200-300 keV with a soft power-law tail (photon index >= 3) that extended to ~1 MeV or beyond. When the sources were in the low-intensity state ((gamma)0, for Cygnus X-l), the Comptonized spectral shape below 200 keV typically vanished and the entire spectrum from 30 keV to ~1 MeV can be characterized by a single power law with a relatively harder photon index ~2-2.7. Consequently the high- and low-intensity gamma-ray spectra intersect, generally in the ~400 KeV - ~1 MeV range, in contrast to the spectral pivoting seen previously at lower (~10 keV) energies. The presence of the power-law component in both the high- and low-intensity gammaray spectra strongly suggests that the non-thermal process is likely to be at work in both the high and the low-intensity situations. We have suggested a possible scenario (Ling & Wheaton, 2003), by combining the ADAF model of Esin et al. (1998) with a separate jet region that produces the non-thermal gamma-ray emission, and which explains the state transitions. Such a scenario will be discussed in the context of the observational evidence, summarized above, from the database produced by EBOP, JPL's BATSE earth occultation analysis system.

black holes↗

DOE OSTI2022

Ultrafast optical switches using quantum wells

Colloidal quantum wells have discrete energy states and electrons in the quantum wells undergo interband and intersubband state transitions. The transmissivity of a colloidal quantum well may be tuned by actively controlling the states of the colloidal quantum wells enabling ultrafast optical switching. A primary excitation source is configured to provide a primary excitation to promote a colloidal quantum well from a ground state to a first excitation state. A secondary excitation source is configured to provide a secondary excitation to the colloidal quantum well to promote the colloidal quantum well from the first excitation state to the second excitation state with the first and second excitation states being subbands in the conduction band of the colloidal quantum well.

Diroll, Benjamin↗