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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Large polarization-dependent exciton optical Stark effect in lead iodide perovskites

A strong interaction of a semiconductor with a below-bandgap laser pulse causes a blue-shift of the bandgap transition energy, known as the optical Stark effect. The energy shift persists only during the pulse duration with an instantaneous response time. The optical Stark effect has practical relevance for applications, including quantum information processing and communication, and passively mode-locked femtosecond lasers. Here we demonstrate that solution-processable lead-halide perovskites exhibit a large optical Stark effect that is easily resolved at room temperature resulting from the sharp excitonic feature near the bandedge. We also demonstrate that a polarized pump pulse selectively shifts one spin state producing a spin splitting of the degenerate excitonic states. Such selective spin manipulation is an important prerequisite for spintronic applications. Lastly, our result implies that such hybrid semiconductors may have great potential for optoelectronic applications beyond photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2024

Limit Cycle Oscillating Detonation Wave Behavior Analysis Within a Rotating Detonation Engine

Limit cycle oscillation (LCO) detonation wave behaviors are presented and analyzed for test times exceeding 20 s in a water-cooled rotating detonation engine (RDE). LCO detonation waves exhibit cyclic acceleration and deceleration, resulting in oscillating wave spacing at unique process conditions. In previous RDE studies, similar behaviors have been studied as microsecond-scale instabilities leading to ascending or descending modal transitions. In the current work, however, LCO waves are considered a persistent wave mode, occupying unique portions of the operational envelope adjacent to those of their equally spaced counterparts. These occurrences of LCO waves are repeatable, enduring behaviors. A method to generate shifted contour surfaces specifically intended to extract and analyze wave spacing variation through time, termed limit cycle oscillation visualization (LCOV) surfaces, is presented. LCOV surfaces transform data into the reference frame of a primary traveling wave and are used to analyze quasi-steady, short-timescale, and transitional LCO modes. Results are leveraged to understand the relationship between fill height, wave strength, local wave acceleration, and subsequent LCO wave spacing for individual wave sets. In conclusion, quasi-steady LCO waves display wave spacing oscillations between equal spacing values associated with ±1 wave across runs exceeding 18 s.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

IR spectral assignments for the hydrated excess proton in liquid water

The local environmental sensitivity of infrared (IR) spectroscopy to a hydrogen-bonding structure makes it a powerful tool for investigating the structure and dynamics of excess protons in water. Although of significant interest, the line broadening that results from the ultrafast evolution of different solvated proton-water structures makes the assignment of liquid-phase IR spectra a challenging task. In this paper, we apply a normal mode analysis using density functional theory of thousands of proton-water clusters taken from reactive molecular dynamics trajectories of the latest generation multistate empirical valence bond proton model (MS-EVB 3.2). These calculations are used to obtain a vibrational density of states and IR spectral density, which are decomposed on the basis of solvated proton structure and the frequency dependent mode character. Decompositions are presented on the basis of the proton sharing parameter δ, often used to distinguish Eigen and Zundel species, the stretch and bend character of the modes, the mode delocalization, and the vibrational mode symmetry. We find there is a wide distribution of vibrational frequencies spanning 1200-3000 cm -1 for every local proton configuration, with the region 2000-2600 cm -1 being mostly governed by the distorted Eigen-like configuration. Finally, we find a continuous red shift of the special-pair O∙∙∙H + ∙∙∙O stretching frequency, and an increase in the flanking water bending intensity with decreasing δ. Also, we find that the flanking water stretch mode of the Zundel-like species is strongly mixed with the flanking water bend, and the special pair proton oscillation band is strongly coupled with the bend modes of the central H 5 O 2 + moiety.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

The infrared (IR) spectra of micro-hydrated Sarin•(H 2 O) n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm –1 ) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm –1 ) and the C-O-P vibrational modes (~995 to 1004 cm –1 ) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H 2 O•H 2 O vibrational modes (~3450 to 3660 cm –1 ) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Shafranov shift bifurcation of turbulent transport in the high β p scenario on DIII-D

Shafranov shift stabilization of turbulence creates a bifurcation in transport, leading to multiple confinement states in the high β p scenario on DIII-D: an H-mode confinement state with a high edge pedestal, and an enhanced confinement state with a low pedestal and an internal transport barrier (ITB). The bifurcation is observed experimentally in the ion energy transport with respect to mid-radius ( ρ =0.6) pressure gradient. Simultaneously, the electron transport exhibits a similar but less dramatic behavior with respect to pressure gradient. The Shafranov shift is found to increase at the same time as the transition to enhanced confinement, and quasilinear gyro-Landau fluid modeling shows a reduction of predicted energy flux consistent on-set of the ITB. Transient perturbations such as ELMs are likely a trigger for the transition between states by lowering the edge pressure and increasing mid-radius pressure gradient.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1987

Frequency stabilization and transverse mode discrimination in injection-seeded unstable resonator TEA CO2 lasers

Longitudinal mode selection by injection has been demonstrated as a viable technique for TEA-CO2 lasers with pulse energies of a Joule or greater. Once reliable generation of single-longitudinal-mode (SLM) pulses is obtained, the characteristics and the causes of intrapulse frequency variation can be studied. These include the effect of the decaying plasma, the thermal gradient due to the energy dissipation associated with the laser mechanism itself, and the pressure shift of the center frequency of the laser transition. The use of the positive-branch unstable resonator as an efficient means of coupling a discharge with large spatial dimensions to an optical cavity mode introduces another concern: namely, what can be done to emphasize transverse mode discrimination in an unstable resonator cavity while maintaining high coupling efficiency. These issues are discussed in this paper, and relevant experimental results are included.

Ancellet, G. M.↗
DOE OSTI2017

Biophysical characterization of Ca{sup 2+}-binding of S100A5 and Ca{sup 2+}-induced interaction with RAGE

S100A5 is a calcium-binding protein of S100 family, which represents a major ligand to the receptor for advanced glycation end product (RAGE), a pattern recognition receptor engaged in diverse pathological processes. Here we have characterized calcium binding of S100A5 and the complex formation between S100A5 and RAGE using calorimetry and NMR spectroscopy. S100A5 binds to calcium ions in a sequential manner with the equilibrium dissociation constants (K{sub D}) of 1.3 μM and 3.5 μM, which corresponds to the calcium-binding at the C-terminal and N-terminal EF-hands. Upon calcium binding, S100A5 interacts with the V domain of RAGE (RAGE-v) to form a heterotrimer (K{sub D} ∼5.9 μM) that is distinct among the S100 family proteins. Chemical shift perturbation data from NMR titration experiments indicates that S100A5 employs the periphery of the dimer interface to interact with RAGE-v. Distinct binding mode and stoichiometry of RAGE against different S100 family proteins could be important to modulate diverse RAGE signaling. - Highlights: • Thermodynamic of sequential Ca{sup 2+}-binding to S100A5 is determined quantitatively. • S100A5 binds to RAGE-v to form a distinct dynamic heterotrimer with K{sub D} ∼5.9 μM. • RAGE-v binds to the rim of the S100A5 dimer interface via hydrophobic interaction. • Different binding modes of S100 proteins to RAGE may modulate RAGE signaling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effect of negative triangularity on tearing mode stability in tokamak plasmas

Abstract The influence of negative triangularity (NT) of the plasma shape on the n = 1 (n is the toroidal mode number) tearing mode (TM) stability has been numerically investigated, with results compared to that of the positive triangularity (PT) counterpart. By matching the safety factor profile for a series of toroidal equilibria, several important plasma parameters, including the triangularity, the plasma equilibrium pressure, the plasma resistivity as well as the toroidal rotation, have been varied. The TM localized near the plasma edge is found to be more unstable in the NT plasmas as compared to the PT counterpart. The fundamental reason for this difference is the lack of favorable average curvature stabilization in NT configurations. Direct comparison of the Mercier index corroborates this conclusion. For the core-localized mode, where the difference in the local triangularity between NT and PT becomes small and the curvature stabilization is significantly reduced, larger Shafranov shift in the plasma core associated with the NT configuration results in more stable TM. The plasma toroidal flow generally stabilizes the TM in plasmas with both NTs and PTs. The flow stabilization is however weaker in the case of negative triangularity with finite plasma pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Tandem MS and C 60 SIMS for the identification and characterization of lipids

The tandem MS capability of a C 60 ‐Qstar hybrid instrument was utilized for the characterization of glycerophosphocholine (GPC) lipids in positive ion mode SIMS. In general, the tandem MS of lipids is facilitated by cationization or reaction with alkali metal salts. Thus, the lipids were treated with LiTFA salt (lithiation) prior to mass spectrometric analysis. As a result of the sample treatment, cationized lipid molecular ions with lithium adducts were formed and were revealed by mass shifts of 6 Da relative to unreacted species in the SIMS spectra. The lithiated molecular ions of GPCs were then subjected to collision‐induced dissociation (CID) in tandem MS mode. Upon CID, fragments specifying the fatty acid and head group composition of the GPC lipid were generated and could be used for its structural characterization and identification. In addition, a more significant observation was revealed in the time‐of‐flight‐SIMS spectral data of the lithiated GPC. Here, we found that fragmentation was enhanced, and fragment ions similar to those produced by CID were present in the SIMS spectra. The implications of these results are discussed. Copyright © 2014 John Wiley & Sons, Ltd.

Durairaj, Anita↗
NASA NTRS1992

Scattering effects of solar panel on Space Station Space-To-Ground (SGS) antenna performance

The purpose of this study is to characterize the scattering effects of a solar panel on the Space Station Space-to-Ground Subsystem reflector antenna when the antenna is operated in the RF tracking (difference) mode. This analysis is based on a combination of geometrical theory of diffraction and aperture integration techniques. The advantage of this combination method is its capability in predicting reflector antenna patterns not only in the forward region but also in the far-out sidelobes and backlobes. To verify the analytical model, measurements were performed on the Johnson Space Center far-field antenna test facility. Good agreement between computed and measured results was obtained. It was shown from computation and experiment that the solar panel scattering interference causes a shift in null position, a decrease in the depth of the null, as well as a decrease in the gain on the antenna difference mode patterns.

Hwu, Shian U.↗
DOE OSTI2025

Room‐Temperature Mid‐Infrared Detection Using Metasurface‐Absorber‐Integrated Phononic Crystal Oscillator

Mid-infrared (MIR) detectors find extensive applications in chemical sensing, spectroscopy, communications, biomedical diagnosis, and space exploration. Alternative to semiconductor MIR photodiodes and bolometers, mechanical-resonator-based MIR detectors show advantages in higher sensitivity and lower noise at room temperature, especially toward longer wavelength infrared. Here, uncooled room-temperature MIR detectors based on lithium niobate surface acoustic wave phononic crystal (PnC) resonators integrated with wavelength-and-polarization-selective metasurface absorber arrays are demonstrated. The detection is based on the resonant frequency shift induced by the local temperature change due to MIR absorptions. The PnC resonator is configured in an oscillating mode, enabling active readout and low-frequency noise. The 1-GHz oscillator-based MIR detector shows a relative frequency deviation of 5.24 × 10 −10 Hz −1/2 at an integration time of 50 µs, leading to an incident noise equivalent power of 197 pW Hz −1/2 when input 6-µm MIR light is modulated at 1.8 kHz, and a large dynamic range of 10 7 in incident MIR power. The device architecture is compatible with the scalable manufacturing process and can be readily extended to a broader spectral range by tailoring the absorbing wavelengths of metasurface absorbers.

Xi, Zichen [Virginia Polytechnic Inst. and State U↗
DOE OSTI2021

On the Regionality of Moist Kelvin Waves and the MJO: The Critical Role of the Background Zonal Flow

Abstract A global model with superparameterized physics is used to shed light on the observed regionality of convectively coupled Kelvin waves and the Madden‐Julian Oscillation (MJO). A series of aquaplanet simulations over zonally uniform sea‐surface temperatures is performed, in which the axisymmetric structure of the background zonal flow is altered through nudging, while maintaining a quasi‐fixed rainfall climatology. Results show that nudging at the equator to match profiles typical of the Indo‐Pacific or eastern Pacific sectors yields eastward‐moving tropical rain spectra typical of those sectors. Two different mechanistic pathways are identified as being responsible for this mean‐flow dependence, in addition to Doppler shifting effects. The first is through shifts of the Rossby wave critical line in the subtropical upper troposphere that affect the lateral forcing of Kelvin‐mode circulations at the equator by eastward and equatorward‐propagating eddies impinging on the tropics from higher latitudes. The second is through changes in the strength of the mean cyclonic shear in the lower tropical troposphere that affect the degree to which intraseasonal fluctuations in Kelvin‐mode zonal winds modulate the activity of higher‐frequency equatorial Rossby‐type eddies. In cases where the mean low‐level cyclonic shear is enhanced, the strength of this modulation, referred to as “shear‐induced eddy modulation” or SIEM, is also seen to be enhanced, such that MJO‐like modes of variability are rendered either unstable or near neutral, depending on the strength of the shear.

Tulich, S. N.↗
DOE OSTI2020

Facile and quantitative estimation of strain in nanobubbles with arbitrary symmetry in 2D semiconductors verified using hyperspectral nano-optical imaging

When layers of van der Waals materials are deposited via exfoliation or viscoelastic stamping, nanobubbles are sometimes created from aggregated trapped fluids. Though they can be considered a nuisance, nanobubbles have attracted scientific interest in their own right owing to their ability to generate large in-plane strain gradients that lead to rich optoelectronic phenomena, especially in the semiconducting transition metal dichalcogenides. Determination of the strain within the nanobubbles, which is crucial to understanding these effects, can be approximated using elasticity theory. However, the Föppl–von Kármán equations that describe strain in a distorted thin plate are highly nonlinear and often necessitate assuming circular symmetry to achieve an analytical solution. Here, we present an easily implemented numerical method to solve for strain tensors of nanobubbles with arbitrary symmetry in 2D crystals. The method only requires topographic information from atomic force microscopy and the Poisson ratio of the 2D material. We verify that this method reproduces the strain for circularly symmetric nanobubbles that have known analytical solutions. Finally, we use the method to reproduce the Grüneisen parameter of the E' mode for 1L-WS2 nanobubbles on template-stripped Au by comparing the derived strain with measured Raman shifts from tip-enhanced Raman spectroscopy, demonstrating the utility of our method for estimating localized strain in 2D crystals.

2D materials↗
DOE OSTI2024

Observation of maxon-like ultrasound in elastic metabeam

We observe maxon-like dispersion of ultrasonic guided waves in elastic metamaterials consisting of a rectangular beam and an array of cylindrical resonators. The pillars act as asymmetric resonators that induce a strong modal hybridization. We experimentally observe the strongly localized maxon mode with zero group velocity. Our study also demonstrates a unique feature of the maxon with a down-shifting peak frequency in space. To reveal the fundamental mechanism, we conduct comprehensive numerical studies on all frieze group symmetries and key geometric parameters.

Materials Science↗
DOE OSTI2024

Intercalation of quaternary ammonium cations as a key factor of electron storage in MoS2 thin films

Electrochemical intercalation of cations within two-dimensional transition metal dichalcogenides presents a promising route for tailoring their optoelectronic properties. We have now succeeded in modulating the optical properties of MoS2 thin films through electrochemical intercalation of quaternary ammonium cations. The spectroelectrochemical experiments conducted with varying sizes of the intercalant revealed the size-dependent stability of the intercalated MoS2 nanosheets. The observed absorption change of the exciton bands is reversible and arises from the storage of electrons in MoS2 nanosheets and the subsequent weakening of interlayer van der Waals interactions following cation intercalation. This structural change is evidenced by the emergence of A*1g out-of-plane Raman mode. Additionally, the photoelectron spectroscopy reveals the emergence of a lower binding energy component of Mo 3d and the shift in Fermi level to higher energies, confirming the presence of stored electrons in cation intercalated-MoS2. The underlying mechanism of intercalation-induced property modifications in MoS2 discussed in the present study is useful in developing strategies for energy conversion devices.

Physics↗
DOE OSTI2019

Lensing covariance on cut sky and SPT - P l a n c k lensing tensions

We investigate correlations induced by gravitational lensing on simulated cosmic microwave background data of experiments with an incomplete sky coverage and their effect on inferences from the South Pole Telescope (SPT) data. These correlations agree well with the theoretical expectations, given by the sum of supersample and intrasample lensing terms, with only a typically negligible ~5 % discrepancy in the amplitude of the supersample lensing effect. Including these effects we find that lensing constraints are in 3.0 σ or 2.1 σ tension between the SPT polarization measurements and Planck temperature or lensing reconstruction constraints respectively. If the lensing-induced covariance effects are neglected, the significance of these tensions increases to 3.5 σ or 2.5 σ . Using the standard scaling parameter AL substantially underestimates the significance of the tension once other parameters are marginalized over. By parameterizing the supersample lensing through the mean convergence in the SPT footprint, we find a hint of underdensity in the SPT region. We also constrain extra sharpening of the cosmic microwave background acoustic peaks due to missing smoothing of the peaks by supersample lenses at a level that is much smaller than the lens sample variance. Finally, we extend the usual “shift in the means” statistic for evaluating tensions to non-Gaussian posteriors, generalize an approach to extract correlation modes from noisy simulated covariance matrices, and present a treatment of correlation modes not as data covariances but as auxiliary model parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Temperature Measurement by a Nanoscale Electron Probe Using Energy Gain and Loss Spectroscopy

Heat dissipation in integrated nanoscale devices is a major issue that requires the development of nanoscale temperature probes. Here, we report the implementation of a method that combines electron energy gain and loss spectroscopy to provide a direct measurement of the local temperature in the nanoenvironment. Loss and gain peaks corresponding to an optical-phonon mode in boron nitride were measured from room temperature to ~ 1600 K. Both loss and gain peaks exhibit a shift towards lower energies as the sample is heated up. First-principles calculations of the temperature-induced phonon frequency shifts provide insights into the origin of this effect and confirm the experimental data. The experiments and theory presented here open the doors to the study of anharmonic effects in materials by directly probing phonons in the electron microscope.

36 MATERIALS SCIENCE↗