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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

The dispersed fluorescence spectrum of NaAr - Ground and excited state potential curves

Potential curves for the ground state and the first excited state of NaAr were determined. The van der Waals molecule NaAr was prepared by supersonic free jet expansion of a mixture of sodium, argon, and helium. The electronic transition from the ground state to the first excited state A2pi was excited by a tunable dye laser and the resulting fluorescence was studied. The dispersed fluorescence spectra show discrete and diffuse features, corresponding to transitions from excited vibrational levels of the A state to bound and unbound levels of the x state. The characteristic reflection structure in the bound-free spectra permits an unambiguous assignment of the vibrational numbering in the A state, and this assignment together with previously measured spectroscopic constants are used to calculate the potential curve of the A state. The discrete structure in the fluorescence spectra is used to determine the potential curve of the x state in the well region, and the repulsive part of the X curve is then deduced through trial-and-error simulation of the bound-free spectra.

Tellinghuisen, J.↗
DOE OSTI2022

Essential role of magnetic frustration in the phase diagrams of doped cobaltites

Doped perovskite cobaltites (e.g., La 1–x Sr x CoO 3 ) have been extensively studied for their spin-state physics, electronic inhomogeneity, and insulator-metal transitions. Ferromagnetically interacting spin-state polarons emerge at low x in the phase diagram of these compounds, eventually yielding long-range ferromagnetism. The onset of long-range ferromagnetism (x≈0.18) is substantially delayed relative to polaron percolation (x≈0.05), however, generating a troubling inconsistency. Here, in this study, Monte Carlo simulations of a disordered classical spin model are used to establish that previously ignored magnetic frustration is responsible for this effect, enabling faithful reproduction of the magnetic phase diagram.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis of the 18 F g,m (d,p) 19 F reactions in the rotational model

Spectroscopic strengths for the 18 F g , m ( d , p ) F 19 reactions to members of the ground-state band in F 19 are interpreted in the rotational model. The analysis considers two different coupling schemes, namely, the strong and decoupled limits of the particle rotor model to describe the ground and isomeric states of F 18 , as well as the transitions to the ground-state band in F 19 . Our results, obtained using Nilsson amplitudes for the neutron levels 1 2 [ 220 ] , 3 2 [ 211 ] , and 5 2 [ 202 ] calculated at a deformation ε 2 = 0.32 are in agreement with the measurements and USDB shell-model calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Coupled Dynamical Phase Transitions in Driven Disk Packings

Under the influence of oscillatory shear, a monolayer of frictional granular disks exhibits two dynamical phase transitions: a transition from an initially disordered state to an ordered crystalline state and a dynamic active-absorbing phase transition. Although there is no reason a priori for these to be at the same critical point, they are. Also, the transitions may also be characterized by the disk trajectories, which are nontrivial loops breaking time-reversal invariance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

Theoretical study of the N2(+) Meinel system

Atomic natural orbital Gaussian basis sets and large complete-active-space self-consistent field/multireference configuration-interaction wave functions are used to determine the potential curves for the X 2Sigma(+) sub g and A 2Pi sub u states of N2(+). The dependence of the electronic transition moment between the two states on internuclear distance is accurately determined, and is shown to differ significantly from previous determinations. These theoretically determined lifetimes agree with experimental time-of-flight data within stated experimental error bars.

Langhoff, Stephen R.↗
NASA NTRS1998

Technologies for Non-Destructive Evaluation of Surfaces and Thin Coating

A study was made on two commercially available terbium-doped silicate glasses. There is an increased interest in silicate glasses doped with rare-earth ions for use in high-energy particle detection and radiographic applications. These glasses are of interest due to the fact that they can be formed into small fiber sensors; a property that can be used to increase the spatial resolution of a detection system. Following absorption of radiation, the terbium ions become excited and then emit photons via 4f-4f electronic transitions as they relax back to the ground state. The lifetime of these transitions is on the order of milliseconds. A longer decay component lasting on the order of minutes has also been observed. While radiative transitions in the 4f shell of rare-earth ions are generally well understood by the Judd-Olfelt theory, the presence of a longer luminescence decay component is not. Experimental evidence that the long decay component is due, in part, to the thermal release of trapped charge carriers will be presented. In addition, a theoretical model describing the time evolution of the radiation-induced luminescence will be presented.

Manos, Dennis M.↗
NASA NTRS1996

Time Evolution of Radiation-Induced Luminescence in Terbium-Doped Silicate Glass

A study was made on two commercially available terbium-doped silicate glasses. There is an increased interest in silicate glasses doped with rare-earth ions for use in high-energy particle detection and radiographic applications. These glasses are of interest due to the fact that they can be formed into small fiber sensors; a property that can be used to increase the spatial resolution of a detection system. Following absorption of radiation, the terbium ions become excited and then emit photons via 4f-4f electronic transitions as they relax back to the ground state. The lifetime of these transitions is on the order of milliseconds. A longer decay component lasting on the order of minutes has also been observed. While radiative transitions in the 4f shell of rare-earth ions are generally well understood by the Judd-Olfelt theory, the pr'esence of a longer luminescence decay component is not. Experimental evidence that the long decay component is due, in part, to the thermal release of trapped charge carriers will be presented. In addition, a theoretical model describing the time evolution of the radiation-induced luminescence will be presented.

West, Michael S.↗
NASA NTRS1999

Steady-State Characterization of Bacteriorhodopsin-D85N Photocycle

An operational characterization of the photocycle of the genetic mutant D85N of bacteriorhodopsin, BR-D85N, is presented. Steady-state bleach spectra and pump-probe absorbance data are obtained with thick hydrated films containing BR-D85N embedded in a gelatin host. Simple two- and three-state models are used to analyze the photocycle dynamics and extract relevant information such as pure-state absorption spectra, photochemical-transition quantum efficiencies, and thermal lifetimes of dominant states appearing in the photocycle, the knowledge of which should aid in the analysis of optical recording and retrieval of data in films incorporating this photochromic material. The remarkable characteristics of this material and their implications from the viewpoint of optical data storage and processing are discussed.

Timucin, Dogan A.↗
NASA NTRS1988

The rate parameters for coupled vibration-dissociation in a generalized SSH approximation

A theoretical study of vibrational excitations and dissociations of nitrogen undergoing a nonequilibrium relaxation process upon heating and cooling is reported. The rate coefficients for collisional induced vibrational transitions and transitions from a bound vibrational state into a dissociative state have been calculated using an extension of the theory originally proposed by Schwarz (SSH) et al. (1952). High-lying vibrational states and dissociative states were explicitly included but rotational energy transfer was neglected. The transition probabilities calculated from the SSH theory were fed into the master equation, which was integrated numerically to determine the population distribution of the vibrational states as well as bulk thermodynamic properties. The results show that: (1) the transition rates have a minimum near the middle of the bound vibrational levels, causing a bottleneck in the vibrational relaxation and dissociation rates; (2) high vibrational states are always in equilibrium with the dissociative state; (3) for the heating case, only the low vibrational states relax according to the Landau-Teller theory; (4) for the cooling case, vibrational relaxation cannot be described by a rate equation; (5) Park's (1985, 1988) two-temperature model is approximately valid; and (6) the average vibrational energy removed in dissociation is about 30 percent of the dissociation energy.

Sharma, Surendra P.↗
DOE OSTI2025

Large-𝑁 SU(4) Schwinger boson theory for coupled-dimer antiferromagnets

Here, we develop a systematic large-𝑁 expansion based on the Schwinger boson representation of SU(4) coherent states of dimers for the paradigmatic spin-1/2 bilayer square lattice Heisenberg antiferromagnet. This system exhibits a quantum phase transition between a quantum paramagnetic state and a Néel order state, driven by the coupling constant 𝑔 = 𝐽′/𝐽, which is defined as the ratio between the interdimer 𝐽′ and intradimer 𝐽 exchange interactions. We demonstrate that this approach accurately describes static and dynamic properties on both sides of the quantum phase transition. The critical coupling constant 𝑔 𝑐 ≈ 0.42 and the dynamic spin structure factor reproduce quantum Monte Carlo results with high precision. Notably, the 1/𝑁 corrections reveal the longitudinal mode of the magnetically ordered phase along with the overdamping caused by its decay into the two-magnon continuum. The present large-𝑁 SU(4) Schwinger boson theory can be extended to more general cases of quantum paramagnets that undergo a quantum phase transition into magnetically ordered states.

Schwinger boson method↗
DOE OSTI2022

Stable excited dication: trapping on the S 1 state of formaldehyde dication after strong field ionization

Combined theoretical and experimental work examines the dynamics of dication formaldehyde produced by strong field ionization. Trajectory surface hopping dynamics on the first several singlet electronic states of the formaldehyde dication are used to examine the relaxation pathways and dissociation channels, while kinetic energy distributions after strong field ionization of formaldehyde and deuterated formaldehyde are used to confirm the theoretical predictions. Here, we find that the first excited state of the formaldehyde dication is stable, neither decays to the ground state nor dissociates, even though the ground state and higher lying states are directly dissociative. The stability of the first excited state is explained by its symmetry which does not allow for radiative or nonradiative transitions to the ground state and by large barriers to dissociate on the excited state surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Shifts in valence states in bimetallic MXenes revealed by electron energy-loss spectroscopy (EELS)

MXenes are an emergent class of two-dimensional materials with a very wide spectrum of promising applications. The synthesis of multiple MXenes, specifically solid-solution MXenes, allows fine tuning of their properties, expands their range of applications, and leads to enhanced performance. The functionality of solid-solution MXenes is closely related to the valence state of their constituents: transition metals, oxygen, carbon, and nitrogen. However, the impact of changes in the oxidation state of elements in MXenes is not well understood. In this work, three interrelated solid-solution MXene systems (Ti$_{2–y}$Nb$_y$CT$_x$, Nb$_{2–y}$V$_y$CT$_x$, and Ti$_{2–y}$V$_y$CT$_x$) were investigated with scanning transmission electron microscopy and electron energy-loss spectroscopy to determine the localized valence states of metals at the nanoscale. The analysis demonstrates changes in the electronic configuration of V upon modification of the overall composition and within individual MXene flakes. These shifts of oxidation state can explain the nonlinear optical and electronic features of solid-solution MXenes. Vanadium appears to be particularly sensitive to modification of the valence state, while titanium maintains the same oxidation state in Ti–Nb and Ti–V MXenes, regardless of stoichiometry. Here, the study also explains Nb's influential role in the previously observed electronic properties in the Nb–V and Nb–Ti systems.

36 MATERIALS SCIENCE↗
NASA NTRS1982

A Markov chain model for reliability growth and decay

A mathematical model is developed to describe a complex system undergoing a sequence of trials in which there is interaction between the internal states of the system and the outcomes of the trials. For example, the model might describe a system undergoing testing that is redesigned after each failure. The basic assumptions for the model are that the state of the system after a trial depends probabilistically only on the state before the trial and on the outcome of the trial and that the outcome of a trial depends probabilistically only on the state of the system before the trial. It is shown that under these basic assumptions, the successive states form a Markov chain and the successive states and outcomes jointly form a Markov chain. General results are obtained for the transition probabilities, steady-state distributions, etc. A special case studied in detail describes a system that has two possible state ('repaired' and 'unrepaired') undergoing trials that have three possible outcomes ('inherent failure', 'assignable-cause' 'failure' and 'success'). For this model, the reliability function is computed explicitly and an optimal repair policy is obtained.

Siegrist, K.↗
NASA NTRS1998

RXTE Observation of Cygnus X-1: TIming Analysis - Report 2

We present timing analysis for a Rossi X-ray Timing Explorer (RXTE) observation of Cygnus X-1 in its hard/low state. This was the first RXTE observation of Cyg X-1 taken after it transited back to this state from its soft/high state. RXTE's large effective area, superior timing capabilities, and ability to obtain long, uninterrupted observations have allowed us to obtain measurements of the power spectral density (PSD), coherence function, and Fourier time lags to a decade lower in frequency and half a decade higher in frequency than typically was achieved with previous instruments. Notable aspects of our observations include a weak 0.005 Hz feature in the PSD coincident with a coherence recovery; a 'hardening' of the high-frequency PSD with increasing energy; a broad frequency range measurement of the coherence function, revealing rollovers from unity coherence at both low and high frequency; and an accurate determination of the Fourier time lags over two and a half decades in frequency. As has been noted in previous similar observations, the time delay is approximately proportional to f(exp -0.7), and at a fixed Fourier frequency the time delay of the hard X-rays compared to the softest energy channel tends to increase logarithmically with energy. Curiously, the 0.01-0.2 Hz coherence between the highest and lowest energy bands is actually slightly greater than the coherence between the second highest and lowest energy bands. We carefully describe all of the analysis techniques used in this paper, and we make comparisons of the data to general theoretical expectations. In a companion paper, we make specific comparisons to a Compton corona model that we have successfully used to describe the energy spectral data from this observation.

Nowak, Michael A.↗
NASA NTRS2016

Unexpected Nonlinear Effects in Superconducting Transition-Edge Sensors

When a normal metal transitions into the superconducting state the DC resistance drops from a finite value to zero over some finite transition width in temperature, current, and magnetic field. Superconducting transition-edge sensors (TESs) operate within this transition region and uses resistive changes to measure deposited thermal energy. This resistive transition is not perfectly smooth and a wide range of TES designs and materials show sub-structure in the resistive transition (as seen in smooth nonmonotonic behavior, jump discontinuities, and hysteresis in the devices current-voltage relation and derivatives of the resistance with respect to temperature, bias current, and magnetic field). TES technology has advanced to the point where for many applications this structure is the limiting factor in performance and optimization consists of finding operating points away from these structures. For example, operating at or near this structure can lead to nonlinearity in the detectors response and gain scale, limit the spectral range of the detector by limiting the usable resistive range, and degrade energy resolution. The origin of much of this substructure is unknown. This presentation investigates a number of possible sources in turn. First we model the TES as a superconducting weak-link and solve for the characteristic differential equations current and voltage time dependence. We find:(1) measured DC biased current-voltage relationship is the time-average of a much higher frequency limit cycle solution.(2) We calculate the fundamental frequency and estimate the power radiated from the TES treating the bias leads as an antennae.(3) The solution for a set of circuit parameters becomes multivalued leading to current transitions between levels.(4)The circuit parameters can change the measure resistance and mask the true critical current. As a consequence the TES resistance surface is not just a function of temperature, current, and magnetic field but is also a function of the circuit elements (such as shunt resistor, SQUID inductance, and capacitor values). In other words, same device measured in different electrical circuits will have a different resistive surface in temperature, current, and magnetic field. Next we consider that at the transition temperature of a superconductor both the magnetic penetration depth and coherence length are divergent. As a consequence these important characteristic length scales are changing with operating point. We present measurements on devices showing commensurate behavior between these characteristic lengths and the length scale of added normal metal structures. Reordering of proximity vortices leads to discontinuities and irreversibility of the current-voltage curves. Last we consider a weak-link TES including both thermal activated resistance effects and the effect of the magnetic penetration depth being a function of temperature and magnetic field. We derive its impact on the resistive transition surface and the important device parameters a and b.

Superconducting Detectors↗
NASA NTRS1985

The lower electronic states of ClOO - A computational investigation

Eight doublet and eight quartet states of ClOO were investigated by ab initio CI techniques. The potential energy surfaces of the four lowest energy doublet states of both A-double-prime and A-prime symmetry indicate that only the 1 2A-double-prime state is bound. In contrast to the model provided by the HO2 radical, all of the excited doublet states investigated were repulsive with respect to dissociation to Cl + O2 and metastable or bound with respect to dissociation to ClO + O. The transitions to the excited states investigated span the visible and near UV spectral regions, but the transition moments indicate that they are very weak. Since the photolysis products are the same as those of the rapid thermal dissociation, photolysis is not expected to be an important atmospheric process. The soft bending potential for the 1 2A-prime state and the shape of the 1 4A-double-prime state in the entrance channel of the ClO + O yields Cl + O2 reaction provide a qualitative explanation for the underprediction of the low temperature reaction rate by previous trajectory calculations.

Jafri, J. A.↗
NASA NTRS1982

Radiative lifetimes and dipole moments of the A 2Sigma/+/, B 2Sigma /+/, and C 2Sigma/+/ states of OH

After describing independent theoretical studies of the eigenfunctions of the X 2Pi and excited A 2Sigma(+), B 2Sigma(+), and C 2Sigma(+) states of OH, results are presented for the transition dipole moments connecting each excited state to the others and to the ground state. The radiative lifetimes derived from calculation of the bound-bound and bound-free vibrational band transition probabilities are compared with measured values, confirming recent measurements of the A 2Sigma(+) and C 2Sigma(+) states but not the lifetimes measured for the B 2Sigma(+) state.

Langhoff, S. R.↗