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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Dynamically controlled crystal growth system

Crystal growth can be initiated and controlled by dynamically controlled vapor diffusion or temperature change. In one aspect, the present invention uses a precisely controlled vapor diffusion approach to monitor and control protein crystal growth. The system utilizes a humidity sensor and various interfaces under computer control to effect virtually any evaporation rate from a number of different growth solutions simultaneously by means of an evaporative gas flow. A static laser light scattering sensor can be used to detect aggregation events and trigger a change in the evaporation rate for a growth solution. A control/follower configuration can be used to actively monitor one chamber and accurately control replicate chambers relative to the control chamber. In a second aspect, the invention exploits the varying solubility of proteins versus temperature to control the growth of protein crystals. This system contains miniature thermoelectric devices under microcomputer control that change temperature as needed to grow crystals of a given protein. Complex temperature ramps are possible using this approach. A static laser light scattering probe also can be used in this system as a non-invasive probe for detection of aggregation events. The automated dynamic control system provides systematic and predictable responses with regard to crystal size. These systems can be used for microgravity crystallization projects, for example in a space shuttle, and for crystallization work under terrestial conditions. The present invention is particularly useful for macromolecular crystallization, e.g. for proteins, polypeptides, nucleic acids, viruses and virus particles.

Bray, Terry L.↗
DOE OSTI2025

Resonant inelastic X-ray scattering tools to count 5 $f$ electrons of actinides and probe bond covalency

The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding properties of the actinides, are highly desirable. Here, we introduce two sensitive spectroscopic tools: one determines the number of localized 5f electrons on an actinide atom, and another assesses the covalent character of actinide-ligand bonding. Both tools are based on the multiplet structure present in actinide M 4 edge core-to-core resonant inelastic X-ray scattering (CC-RIXS) maps. The spectral intensity of different many-body final-state multiplets directly depends on the local many-electron ground-state symmetry including the local 5 f spin configuration. By comparing U M 4 edge CC-RIXS data for 21 U, Np, Pu and Am compounds, we demonstrate the ability to compare the number of localized 5 f electrons and bond covalency across the actinide series.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1991

Krylov Subspace Methods for Complex Non-Hermitian Linear Systems

We consider Krylov subspace methods for the solution of large sparse linear systems Ax = b with complex non-Hermitian coefficient matrices. Such linear systems arise in important applications, such as inverse scattering, numerical solution of time-dependent Schrodinger equations, underwater acoustics, eddy current computations, numerical computations in quantum chromodynamics, and numerical conformal mapping. Typically, the resulting coefficient matrices A exhibit special structures, such as complex symmetry, or they are shifted Hermitian matrices. In this paper, we first describe a Krylov subspace approach with iterates defined by a quasi-minimal residual property, the QMR method, for solving general complex non-Hermitian linear systems. Then, we study special Krylov subspace methods designed for the two families of complex symmetric respectively shifted Hermitian linear systems. We also include some results concerning the obvious approach to general complex linear systems by solving equivalent real linear systems for the real and imaginary parts of x. Finally, numerical experiments for linear systems arising from the complex Helmholtz equation are reported.

Freund, Roland W.↗
DOE OSTI2024

Asymmetric drift in MaNGA: mass and radially dependent stratification rates in galaxy discs

ABSTRACT We measure the age–velocity relationship from the lag between ionized gas and stellar tangential speeds in ∼500 nearby disc galaxies from MaNGA in Sloan Digital Sky Survey IV (SDSS-IV). Selected galaxies are kinematically axisymmetric. Velocity lags are asymmetric drift, seen in the Milky Way’s (MW) solar neighbourhood and other Local Group galaxies; their amplitude correlates with stellar population age. The trend is qualitatively consistent in rate ($\dot{\sigma }$) with a simple power-law model where σ ∝ tb that explains the dynamical phase-space stratification in the solar neighbourhood. The model is generalized based on disc dynamical times to other radii and other galaxies. We find in-plane radial stratification parameters σ0,r (dispersion of the youngest populations) in the range of 10–40 km s−1 and 0.2 < br < 0.5 for MaNGA galaxies. Overall, brincreases with galaxy mass, decreases with radius for galaxies above 10.4 dex (M⊙) in stellar mass, but is ∼constant with radius at lower mass. The measurement scatter indicates the stratification model is too simple to capture the complexity seen in the data, unsurprising given the many possible astrophysical processes that may lead to stellar population dynamical stratification. None the less, the data show dynamical stratification is broadly present in the galaxy population, with systematic trends in mass and density. The amplitude of the asymmetric drift signal is larger for the MaNGA sample than the MW, and better represented in the mean by what is observed in the discs of M31 and M33. Either typical discs have higher surface-density or, more likely, are dynamically hotter (hence thicker) than the MW.

Bershady, Matthew A. (ORCID:0000000231314374)↗
DOE OSTI2025

Effective Polarizability in Near-Field Microscopy of Phonon-Polariton Resonances

We investigate the resonant characteristics of planar surfaces and distinct edges of structures with the excitation of phonon-polaritons. We analyze two materials supporting phonon-polariton excitations in the mid-infrared spectrum: silicon carbide, characterized by an almost isotropic dielectric constant, and hexagonal boron nitride, notable for its pronounced anisotropy in a spectral region exhibiting hyperbolic dispersion. We formulate a theoretical framework that accurately captures the excitations of the structure involving phonon-polaritons, predicts the response in scattering-type near-field optical microscopy, and is effective for complex resonant geometries where the locations of hot spots are uncertain. We account for the tapping motion of the probe, perform analysis for different heights of the probe, and demodulate the signal using a fast Fourier transform. Using this Fourier demodulation analysis, we show that light enhancement across the entire apex is the most accurate characteristic for describing the response of all resonant excitations and hot spots. We demonstrate that computing the demodulation orders of light enhancement in the microscope probe accurately predicts its imaging.

Chemistry↗
NASA NTRS1979

Optical properties of solid CO2 - Application to Mars

Using a special low-temperature cell, thick layers of solid CO2 are grown on an infrared-transparent window. The transmission spectra of solid CO2 is measured from 4000 to 360 kaysers (2.5-27.8 microns). The complex index of refraction is derived for samples of different thicknesses. Scattering in the samples is the major source of error. Away from the major absorption bands the imaginary index is very low. The absorption coefficient is of the order of 1 kayser. The emissivity in the Viking IRTM 20-micron band of a solid surface of CO2 is estimated at 0.72 + 0.17 or -0.10. Snowlike deposits have similar or lower emissivity. The results of this paper relieve the need for exceptional meteorology to explain Martian brightness temperatures below the CO2 frost point.

Ditteon, R.↗
NASA NTRS1988

Unified analysis of multipole and finite-mass corrections in long-range Coulombic interactions

Simple expressions are derived for all multipole nonadiabatic and finite-nuclear-mass corrections to the long-range effective potential due to two-Coulomb-photon exchange at threshold energy, and also for first-order energy corrections for the scattering between a spinles point charged particle and a spinless Coulombic complex and between two spinless Coulombic complexes. All these corrections are treated on equal footing, and the results are expressed, respectively, in terms of single-center and London-analog two-center atomic-multipole spectral sums.

Au, C. K.↗
NASA NTRS1991

Pressure broadening data as a test of a recently proposed Ar-H2O interaction potential

An interaction potential for H2O-Ar that was recently determined from spectra of the van der Waals complex by Cohen and Saykally (1990) is used with accurate molecular scattering calculations to predict line broadening parameters for the 183 and 380 GHz transitions of water vapor. Theoretical values are about 15 percent higher than experiment. A comparison of experimental and theoretical pressure broadening cross sections for water in argon is presented.

Green, Sheldon↗
NASA NTRS2005

X-Ray Absorbed, Broad-Lined, Red AGN and the Cosmic X-Ray Background

We have obtained XMM spectra for five red, 2MASS AGN, selected from a sample observed by Chandra to be X-ray bright and to cover a range of hardness ratios. Our results confirm the presence of substantial absorbing material in three sources which have optical classifications ranging from Type 1 to Type 2, with an intrinsically flat (hard) power law continuum indicated in the other two. The presence of both X-ray absorption and broad optical emission lines with the usual strength suggests either a small (nuclear) absorber or a favored viewing angle so as to cover the X-ray source but not the broad emission line region (BELR). A soft excess is detected in all three Type 1 sources. We speculate that this soft X-ray emission may arise in an extended region of ionized gas, perhaps linked with the polarized (scattered) light which is a feature of these sources. The spectral complexity revealed by XMM emphasizes the limitations of the low S/N Chandra data. Overall, the new XMM results strengthen our conclusions (Wilkes et al. 2002) that the observed X-ray continua of red AGN are unusually hard at energies greater than 2 keV. Whether due to substantial line-of-sight absorption or to an intrinsically hard or reflection-dominated spectrum, these 'red' AGN have an observed spectral form consistent with contributing significantly to the missing had absorbed population of the Cosmic X-ray Background (CXRB). When absorption and or reflection is taken into account, all these AGN have power law slopes typical of broad-line (Type 1) AGN (Gamma approximately 1.9). This appears to resolve the spectral paradox which for so long has existed between the CXRB and the AGN thought to be the dominant contributors. It also suggests two scenarios whereby Type 1 AGN/QSOs may be responsible for a significant fraction of the CXRB at energies above 2 keV: 1) X-ray absorbed AGN/QSOs with visible broad emission lines; 2) AGN/QSOs with complex spectra whose hardness greater than 2 keV is not detectable in the typically low S/N data of X-ray surveys. Even if absorption is present in only half of the population, the large number of 'red' AGN suggests a development of unification models, where the continuum source is surrounded, over a substantial solid angle, by the wind or atmosphere of an accretion disk/torus. X-ray observations of such AGN not only provide a check on the presence of absorption, but also a unique probe of the absorbing material. Improved information on their space density, in particular as a function of redshift, will soon be provided by Spitzer-Chandra wide area surveys, allowing better estimates of both the importance of red AGN to the full AGN population and their contribution to the CXRB.

Mushotzky, Richard↗
NASA NTRS1985

Wind Tunnel Seeding Systems for Laser Velocimeters

The principal motivating factor for convening the Workshop on the Development and Application of Wind Tunnel Seeding Systems for Laser Velocimeters is the necessity to achieve efficient operation and, most importantly, to insure accurate measurements with velocimeter techniques. The ultimate accuracy of particle scattering based laser velocimeter measurements of wind tunnel flow fields depends on the ability of the scattering particle to faithfully track the local flow field in which it is embedded. A complex relationship exists between the particle motion and the local flow field. This relationship is dependent on particle size, size distribution, shape, and density. To quantify the accuracy of the velocimeter measurements of the flow field, the researcher has to know the scattering particle characteristics. In order to obtain optimum velocimeter measurements, the researcher is striving to achieve control of the particle characteristics and to verify those characteristics at the measurement point. Additionally, the researcher is attempting to achieve maximum measurement efficiency through control of particle concentration and location in the flow field.

Hunter, W. W., Jr.↗
DOE OSTI2025

ESAC (EQ-SANS Assisting Chatbot): Application of large language models and retrieval-augmented generation for enhanced user experience at EQ-SANS

Neutron scattering experiments have played vital roles in exploring materials properties in the past decades. While user interfaces have been improved over time, neutron scattering experiments still require specific knowledge or training by an expert due to the complexity of such advanced instrumentation and the limited number of experiments each person may perform each year. This paper introduces an innovative chatbot application that leverages Large Language Models(LLM) and Retrieval-Augmented Generation (RAG) technologies to significantly enhance the user experience at the EQ-SANS, a small-angle neutron scattering instrument at the Spallation Neutron Source of Oak Ridge National Laboratory. Through a user-centric design approach, the EQ-SANS Assisting Chatbot (ESAC) serves as an interactive reference for users, thereby facilitating the use of the instrument by visiting scientists. By bridging the gap between the users of EQ-SANS and the control systems required to perform their experiments, the ESAC sets a new standard for interactive learning and support for the scientific community using large-scale scientific facilities.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1996

Nd:YAG Laser-Based Dual-Line Detection Rayleigh Scattering and Current Efforts on UV, Filtered Rayleigh Scattering

Ongoing research in Rayleigh scattering diagnostics for variable density low speed flow applications and for supersonic flow measurements are described. During the past several years, the focus has been on the development and use of a Nd:YAG-based Rayleigh scattering system with improved signal-to-noise characteristics and with applicability to complex, confined flows. This activity serves other research projects in the Aerodynamics Laboratory which require the non-contact, accurate, time-frozen measurement of gas density, pressure, and temperature (each separately), in a fairly wide dynamic range of each parameter. Recently, with the acquisition of a new seed-injected Nd:YAG laser, effort also has been directed to the development of a high-speed velocity probe based on a spectrally resolved Rayleigh scattering technique.

Otugen, M. Volkan↗
NASA NTRS2022

Parameterizing Single Scattering Properties Across the Electromagnetic Spectrum for Water Cloud Retrieval

Water clouds are composed of spherical water droplets, to which the Mie solution applies for their electromagnetic scattering. The essential variable of Mie solutions is ξ ≡ 𝑚𝑘𝐷 (or equivalently 𝑚𝑘𝑟), where 𝑚 is the complex index of refraction of water, 𝑘 = 2π/λ the angular wavenumber, λ the wavelength, and 𝐷 (𝑟) the diameter (radius) of the water droplet. Consequently, all water-droplet single-scattering properties, such as extinction and scattering efficiencies, i.e., 𝑄 and , are functions of , 𝑒 𝑄𝑠 ξ which provides a convenient pathway to parameterize water-droplet single-scattering properties across the electromagnetic spectrum or spectrum segments. In this paper, we first demonstrate that the numerical Mie solution indeed depends only on ξ. We then present our first attempt to parameterize extinction efficiency across the visible-infrared spectrum.

Kwo-Sen Kuo↗
NASA NTRS2019

Investigation of Liner Axial Displacement in a Complex Acoustic Environment

This paper investigates the effects of axial liner displacement on modal attenuation and scattering. Tests are conducted with a uniform liner mounted in the NASA Langley Curved Duct Test Rig, with a multimode source at flow conditions of Mach 0.0 and 0.3. The impedance of the liner is educed from data acquired in the NASA Langley Grazing Flow Impedance Tube. This impedance is then used as input to the CDUCT-LaRC propagation code to enable comparisons of predicted and measured modal content upstream and downstream of the liner as the axial displacement is varied. Results show that the liner position has a clear effect on the sound field as the number of modes is increased from two to six. The comparison of measured and predicted modal content is very good when only a few modes are present. For frequencies in which more modes are present, this comparison is less favorable very near resonance, but improves for frequencies away from resonance.

Brown, M. C.↗
DOE OSTI2025

Characterizing Ultrafast Intersystem Crossing Pathways in Molecular Pt Dimers Using Time-Resolved Wide-Angle X-ray Scattering

Vibronic coupling between transition metal charge transfer states is a potential mechanism for enhancing the intersystem crossing (ISC) rate. Vibronic coupling-driven ISC has been observed in Pt­(II) dimer complexes, where the trajectory across excited-state pathways is tuned by atomic displacements via Pt–Pt stretching vibrations. Time-resolved wide-angle X-ray scattering (TR-WAXS) was utilized to quantify the Pt–Pt contraction following metal–metal-to-ligand charge transfer (MMLCT) excitation in Pt dimers with different bridging ligands. Both complexes exhibit Pt–Pt bond formation with a decrease in Pt–Pt distance of ∼ 0.25 Å and coherent vibrational wavepackets (CVWPs) encoded in the Pt–Pt contraction of both dimers. However, the complexes exhibit different time-dependent evolution of their CVWPs. Analysis of interference patterns between different CVWPs is used to track the trajectory across the excited-state surfaces. Furthermore, this work demonstrates that the interference between CVWPs in ultrafast TR-WAXS encodes indirect information regarding electronic excited-states to reveal the Pt dimer bridge-dependent ISC mechanism.

Computational chemistry↗
NASA NTRS1983

Wave scattering and guidance by dielectric waveguides with periodic surfaces

The extended-boundary-condition method is used to solve the wave scattering and guidance by a stratified medium with a periodic surface. First, the transition matrix for two sets of Flocquet waves incident from above and below a periodic surface separating the two media is derived. The results are applied to the diffraction of an incident plane wave by a multilayered medium having a periodic surface. The theoretical results can easily be applied to the guidance problem for which the complex guiding constant of the periodic structure is obtained. Numerical results for both the scattering and the guidance problems are obtained. The theory is compared with experiment for metallic gratings with surface-plasmon excitations. The calculated guiding constants of a thin film with a periodic sinusoidal surface are also compared with other numerical methods.

Chuang, S. L.↗
DOE OSTI2024

Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition

Abstract Vibrational spectroscopy allows us to understand complex physical and chemical interactions of molecular crystals and liquids such as ammonia, which has recently emerged as a strong hydrogen fuel candidate to support a sustainable society. We report inelastic neutron scattering measurement of vibrational properties of ammonia along the solid-to-liquid phase transition with high enough resolution for direct comparisons to ab-initio simulations. Theoretical analysis reveals the essential role of nuclear quantum effects (NQEs) for correctly describing the intermolecular spectrum as well as high energy intramolecular N-H stretching modes. This is achieved by training neural network models using ab-initio path-integral molecular dynamics (PIMD) simulations, thereby encompassing large spatiotemporal trajectories required to resolve low energy dynamics while retaining NQEs. Our results not only establish the role of NQEs in ammonia but also provide general computational frameworks to study complex molecular systems with NQEs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗