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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

The Evolution of Disks and Winds in Dwarf Nova Outbursts - FUSE

This project was a project to study the FUV spectra of two proto-typical dwarf novae, U Gem and SS Cygni, through an outburst cycle. The luminosity of the boundary layer in the two systems, as evidenced by earlier EUVE observations, is different in the two systems. Our intensive study of the two systems was intended to (1) probe the ionization and kinematic structure of the wind as a function of system brightness, (2) isolate the contributions of the disk to the FUV spectra, and (3) examine physical conditions and abundances of material just being accreted onto the disk from the secondary. The U Gem and SS Cyg observations took place in March and October 2000, respectively. The data obtained with FUSE was of excellent quality. Analysis of the both observations is now essentially complete, although some modeling of the SS Cyg spectra is ongoing, as we complete an ApJ manuscript on this object. Our main results for U Gem are as follows: The plateau spectra have continuum shapes and fluxes that are approximated by steady state accretion disk model spectra with an accretion rate 7x10(exp 9) Msolar/yr. The spectra also show numerous absorption lines of H I, He II, and 2-5 times ionized transitions of C, N, O, P, S, and Si. There are no emission features in the spectra, with the possible exception of a weak feature on the red wing of the 0 VI doublet. The absorption lines are narrow (FWHM approx. 50 km/s), too narrow to arise from the disk photosphere, and at low velocities (less than or equal to 700 km/s). The S VI and O VI doublets are optically thick. The absorption lines in the plateau spectra show orbital variability: in spectra obtained at orbital phases between 0.53 and 0.79, low-ionization absorption lines appear and the central depths of the preexisting lines increase. The increase in line absorption occurs at the same orbital phases as previously observed EUV and X-ray light-curve dips. If the absorbing material is in (near-) Keplerian rotation around the disk, it must be located at large disk radii. The final observation occurred when U Gem was about 2 mag from optical quiescence. The spectra are dominated by emission from an approx. 43,000 K, metal-enriched white dwarf (WD). The inferred radius of the WD is 4.95x10(exp 8) cm, close to that observed in quiescence. Allowing for a hot heated region on the surface of the WD improves the fit to the spectrum at short (less than 960 A) wavelengths. Our main results for SS Cyg are as follows: The first two of four observations of SS Cyg show disk dominated spectra with accretion rates of order 10(exp -8) Msolar/yr. Except for narrow interstellar features (atomic and molecular H), the lines are all broad consistent with a disk or wind origin. The O VI line in the spectra is mostly of wind origin as detailed modeling with our Monte Carlo code (developed in part using funds from this project) show. The continua from spectra in observations 3 and 4, observed during the decline phase, are not well fit with steady-state disks, and show considerable resemblance to quiescent spectra obtained with HUT. The most probable interpretation for the emission features seen in the spectrum in the last two observations is that they arise from a photo-illuminated choronosphere above the disk, rather than a wind.

Long, Knox↗
DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1999

Novel optical methodologies in studying mechanical signal transduction in mammalian cells

For the last 3 decades evidence has been accumulating that some types of mammalian cells respond to their mechanically active environment by altering their morphology, growth rate, and metabolism. The study of such responses is very important in understanding, physiological and pathological conditions ranging from bone formation to atherosclerosis. Obtaining this knowledge has been the goal for an active research area in bioengineering termed cell mechanotransduction. The advancement of optical methodologies used in cell biology research has given the tools to elucidate cellular mechanisms that would otherwise be impossible to visualize. Combined with molecular biology techniques, they give engineers invaluable tools in understanding the chemical pathways involved in mechanotransduction. Herein we briefly review the current knowledge on mechanical signal transduction in mammalian cells, focusing on the application of novel optical techniques in the ongoing research.

NASA Discipline Cell Biology↗
NASA NTRS1977

Remarks on the overall distribution of hydrogen in the galactic disk

The degree of saturation characterizing low altitude emission observations of H(I) and the optical depth corrections to the derived column and volume densities are discussed. The amount of fine-scale velocity and spatial structure diluted by the instrumental limitations of the presently available surveys are described. The general problem of detailed mapping of H(I) in the galaxy is explored. Comparison is made between the distribution of H(I) and that of CO and several other galactic tracers. Atomic hydrogen is unique in its distribution, instead of being typical of many Population I constituents. As defined by atomic hydrogen, the galactic disk has a diameter fully twice as large as that defined by the ionized and molecular states of hydrogen, as well as by other molecules, supernova remnants, pulsars, gamma-radiation, synchroton radiation, and the youngest stars. It is also less confined to the galactic equator than most of the other constituents. The degree of small scale structure apparent in the molecular observations is much greater than that in the H(I) observations.

Burton, W. B.↗
NASA NTRS2003

Study of Dislocation-Ordered In(x)Ga(1-x)As/GaAs Quantum Dots

A report describes an experimental study of dislocation-induced spatial ordering of quantum dots (QDs) comprising nanometer-sized In(x)Ga(1-x)As islands surrounded by GaAs. Metastable heteroepitaxial structures were grown by molecular-beam epitaxy of In(x)Ga(1-x)As onto n+ GaAs and semi-insulating GaAs substrates. Then the structures were relaxed during a post-growth annealing/self-organizing process leading to the formation of surface undulations that acted as preferential sites for the nucleation of QDs. Structural effects of annealing times and temperatures on the strain-relaxed In(x)Ga(1-x)As/GaAs and the subsequent spatial ordering of the QDs were analyzed by atomic-force microscopy and transmission electron microscopy. Continuous-wave spectral and time-resolved photoluminescence (PL) measurements were performed to study the effects, upon optical properties, of increased QD positional ordering, increased QD uniformity, and proximity of QDs to arrays of dislocations. PL spectral peaks of ordered QD structures formed on strain-relaxed In(x)Ga(1-x)As/GaAs layers were found to be narrower than those of structures not so formed and ordered. Rise and decay times of time-resolved PL were found to be lower at lower temperatures -- apparently as a consequence of decreased carrier-transport times within the barriers surrounding the QDs.

Leon, Rose↗
DOE OSTI2025

Elimination of remnant phases in low-temperature growth of wurtzite ScAlN by molecular-beam epitaxy

Growth of wurtzite ScxAl1−xN (x < 0.23) by plasma-assisted molecular-beam epitaxy on cplane GaN at high temperatures significantly alters the extracted lattice constants of the material due to defects likely associated with remnant phases. In contrast, ScAlN grown below a composition-dependent threshold temperature exhibits uniform alloy distribution, reduced defect density, and atomic-step surface morphology. The c-plane lattice constant of this low-temperature ScAlN varies with composition as expected from previous theoretical calculations and can be used to reliably estimate alloy composition. Moreover, lattice-matched Sc0.18Al0.82N/GaN multiquantum wells grown under these conditions display strong and narrow near-infrared intersubband absorption lines that confirm advantageous optical and electronic properties.

Dzuba, Brandon↗
NASA NTRS1994

Technique to retrieve solar EUV flux and neutral thermospheric O, O2, N2, and temperature from airglow measurements

We describe a method for retrieving neutral thermospheric composition and solar EUV flux from optical measurements of the O(+)(P-2) 732 nm and O(D-1) 630 nm airglow emissions. The parameters retrieved are the neutral temperature, the O, L2, and N2 density profiles, and a scaling factor for the solar EUV flux spectrum. The temperature, solar EUV flux scaling factor, and atomic oxygen density are first retrieved from the 732 nm emission, which are then used with the 630 nm emission to retrieve the O2 and N2 densities. Between the altitudes of 200 and 400 km the retrieval technique is able to statistically retrieve values to within 3.1% for thermospheric temperature, 3.3% for atomic oxygen, 2.3% for molecular oxygen, and 2.4% for molecular nitrogen. The solar EUV flux scaling factor has a retrieval error of 5.1%. We also present the results of retrievals using existing data taken from both groundbased and spacebased instruments. These include airglow data taken by the Visible Airglow Experiment on the Atmospheric Explorer spacecraft and the Imaging Spectrometric Observatory flown on the ATLAS 1 shuttle mission in 1992.

Fennelly, J. A.↗
DOE OSTI2022

Catastrophic Cooling in Superwinds. III. Nonequilibrium Photoionization

Observations of some starburst-driven galactic superwinds suggest that strong radiative cooling could play a key role in the nature of feedback and the formation of stars and molecular gas in star-forming galaxies. These catastrophically cooling superwinds are not adequately described by adiabatic fluid models, but they can be reproduced by incorporating nonequilibrium radiative cooling functions into the fluid model. In this work, we have employed the atomic and cooling module maihem implemented in the framework of the flash hydrodynamics code to simulate the formation of radiatively cooling superwinds as well as their corresponding nonequilibrium ionization (NEI) states for various outflow parameters, gas metallicities, and ambient densities. We employ the photoionization program cloudy to predict radiation- and density-bounded photoionization for these radiatively cooling superwinds, and we predict UV and optical line emission. Our nonequilibrium photoionization models built with the NEI states demonstrate the enhancement of C iv, especially in metal-rich, catastrophically cooling outflows, and O vi in metal-poor ones.

Cooling flows↗
DOE OSTI2020

Thiolate‐Protected Single‐Atom Alloy Nanoclusters: Correlation between Electronic Properties and Catalytic Activities

Abstract Due to their interesting chemical and optical properties, metal nanoclusters are used in various catalytic reactions and in energy conversion. By incorporating thiolate‐protecting ligands, their size and composition can be tuned. Doping these nanoclusters to form single‐atom alloy (SAA) nanoclusters is shown to further enhance these properties as a result from the synergy between the dopant and host atoms. In addition to their optical and chemical properties, SAA nanoclusters also have interesting electronic properties. However, these properties are often underdiscussed when studying SAA nanoclusters. This review provides an overview of representative studies done on the in‐depth understanding of the electronic properties and catalytic activities of Ag‐based and Au‐based thiolate‐protected SAA nanoclusters. The use of density functional theory (DFT), X‐ray absorption spectroscopy, and X‐ray photoelectron spectroscopy are employed to correlate the changes in charge states of thiolate‐protected SAA nanoclusters with their superior catalytic activity versus monometallic nanoclusters. DFT, UV–vis spectroscopy, and voltammetric methods link the changes in molecular energy levels of thiolate‐protected SAA nanoclusters to their enhanced catalytic performance over monometallic nanoclusters.

Walsh, Andrew G.↗
DOE OSTI2020

Quantum cascade laser with bound-to-quasi-continuum optical transitions at a temperature of up to 371 K

Based on a matched Ga{sub 0.47}In{sub 0.53}As/Al{sub 0.48}In{sub 0.52}As heteropair, we have developed a quantum cascade laser emitting at a wavelength of 7.4 μm. The chosen heterostructure with a relatively large number of quantum wells and barriers represents two mini-bands separated by a mini-gap with a localised doublet level near the upper mini-band, which provides a wide emission band (∼100 cm{sup −1}). In a pulse regime, the maximal laser operation temperature is 371 K. Such a high temperature is explained by two factors: a large energy of the transfer from the doublet to the upper mini-band and a large volt defect. The characteristic temperatures T{sub 0} are found, which are equal to 170 K for low (less than 300 K) temperatures and 270 K for the range of 300 − 370 K. In addition, optical cavity losses are determined to be 2.5 and 7.7 cm{sup −1} at temperatures of 80 and 254 K, respectively. The pulse power is 0.3 W at 80 K and 0.05 W at 293 K. (lasers, active media)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Growth of ultrathin Bi 2 Se 3 films by molecular beam epitaxy

Bi 2 Se 3 is a widely studied 3D topological insulator having potential applications in optics, electronics, and spintronics. When the thickness of these films decreases to less than approximately 6 nm, the top and bottom surface states couple, resulting in the opening of a small gap at the Dirac point. In the 2D limit, Bi 2 Se 3 may exhibit quantum spin Hall states. However, growing coalesced ultrathin Bi 2 Se 3 films with a controllable thickness and typical triangular domain morphology in the few nanometer range is challenging. Here, we explore the growth of Bi 2 Se 3 films having thicknesses down to 4 nm on sapphire substrates using molecular beam epitaxy that were then characterized with Hall measurements, atomic force microscopy, and Raman imaging. We find that substrate pretreatment—growing and decomposing a few layers of Bi 2 Se 3 before the actual deposition—is critical to obtaining a completely coalesced film. In addition, higher growth rates and lower substrate temperatures led to improvement in surface roughness, in contrast to what is observed for conventional epitaxy. Altogether, coalesced ultrathin Bi 2 Se 3 films with lower surface roughness enable thickness-dependent studies across the transition from a 3D-topological insulator to one with gapped surface states in the 2D regime.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Observation of the molecular response to light upon photoexcitation

Abstract When a molecule interacts with light, its electrons can absorb energy from the electromagnetic field by rapidly rearranging their positions. This constitutes the first step of photochemical and photophysical processes that include primary events in human vision and photosynthesis. Here, we report the direct measurement of the initial redistribution of electron density when the molecule 1,3-cyclohexadiene (CHD) is optically excited. Our experiments exploit the intense, ultrashort hard x-ray pulses of the Linac Coherent Light Source (LCLS) to map the change in electron density using ultrafast x-ray scattering. The nature of the excited electronic state is identified with excellent spatial resolution and in good agreement with theoretical predictions. The excited state electron density distributions are thus amenable to direct experimental observation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers

raphitic carbon nitride (g-C 3 N 4 ) has garnered much attention due to its potential as an efficient metal-free photocatalyst. This study examines the evolution of properties in zero-dimensional quantum dots up to sizable clusters that mimic extended g-C 3 N 4 monolayers. We employ density functional theory to investigate systematically the structural, electronic, and optical properties of the g-C 3 N 4 -based melamine and heptazine building blocks using a “bottom-up” construction of polymeric monolayers. The results from our computations indicate that the melamine- and heptazine-based polymeric g-C 3 N 4 systems must be reduced to at least 2.74 and 4.00 nm, respectively, to observe an increase of its optical gap with a size reduction. The present study also examines the nature of the electronic transitions exhibited by g-C 3 N 4 -based monolayers through full natural transition orbital and density of state analyses. Furthermore, the most promising sites for water splitting and subsequent chemical doping studies are identified, which generally correspond to the nitrogen and carbon atoms, respectively.

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

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

Abstract Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation. This phenomenon lacks a firm theoretical explanation. Here, we employ an exact quantum dynamics approach to investigate a model of cavity-modified chemical reactions in the condensed phase. The model contains the coupling of the reaction coordinate to a generic solvent, cavity coupling to either the reaction coordinate or a non-reactive mode, and the coupling of the cavity to lossy modes. Thus, many of the most important features needed for realistic modeling of the cavity modification of chemical reactions are included. We find that when a molecule is coupled to an optical cavity it is essential to treat the problem quantum mechanically to obtain a quantitative account of alterations to reactivity. We find sizable and sharp changes in the rate constant that are associated with quantum mechanical state splittings and resonances. The features that emerge from our simulations are closer to those observed in experiments than are previous calculations, even for realistically small values of coupling and cavity loss. This work highlights the importance of a fully quantum treatment of vibrational polariton chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding Spin Coherence in Polyoxometalate-Based Molecular Qubits

This research advances the understanding of spin decoherence mechanisms and addresses the grand challenges in quantum information science of generating and stabilizing quantum states that may be manipulated with single-atom precision. It is accomplished using unique capabilities developed at PNNL for ion soft landing and spatially resolved vibrational spectroscopy of well-defined supported molecular qubit (MQ) arrays. It addresses knowledge gaps impeding the development of MQ-based quantum devices by answering two scientific questions: 1) Can we minimize spin-lattice relaxation rates by tuning the substrate-MQ interface? 2) What is the optimum number of spin centers that enables sufficient coherent signal generation prior to decoherence through inter-MQ and MQ-support interactions? The objective is to develop predictive design principles for prolonging spin coherence lifetimes in arrays of optically-addressable MQs for quantum computing applications.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2005

A Concept for the Inclusion of Analytical and Computational Capability in Existing Systems for Measurement of Neutron Flux

For approximately two decades, efforts have been sponsored by NASA's Marshall Space Flight Center to make possible high-speed, automated classification and quantification of constituent materials in various harsh environments. MSFC, along with the Air Force/Arnold Engineering Development Center, has led the work, developing and implementing systems that employ principles of emission and absorption spectroscopy to monitor molecular and atomic particulates in gas plasma of rocket engine flow fields. One such system identifies species and quantifies mass loss rates in H2/O2 rocket plumes. Other gases have been examined and the physics of their detection under numerous conditions were made a part of the knowledge base for the MSFC/USAF team. Additionally, efforts are being advanced to hardware encode components of the data analysis tools in order to address real-time operational requirements for health monitoring and management. NASA has a significant investment in these systems, warranting a spiral approach that meshes current tools and experience with technological advancements. This paper addresses current systems - the Optical Plume Anomaly Detector (OPAD) and the Engine Diagnostic Filtering System (EDIFIS) - and discusses what is considered a natural progression: a concept for migrating them towards detection of high energy particles, including neutrons and gamma rays. The proposal outlines system development to date, basic concepts for future advancements, and recommendations for accomplishing them.

Patrick, Clinton↗
DOE OSTI2020

Spectroscopy of atoms in an optical dipole trap using spectrally selective heating by a probe laser field

Spectral properties of atoms localised in an optical dipole trap are studied using the method of spectrally selective heating by a probe field. The method is based on measuring the number of atoms in a trap after they interact with a probe field. The dependence of the number of atoms on the frequency of the probe field fully characterises the shift and width of the spectral absorption line of trapped atoms. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗