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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Parameterization of Direct and Doorway Processes in R-Matrix Formalism

R-matrix formalism is extended beyond compound nuclear (CN) resonant reactions to include parameterization of direct as well as doorway processes. Direct processes in the R-matrix exterior are parameterized by a unitary matrix that introduces mixing among wave function coefficients of the incoming and outgoing wave function components at the R-matrix channel surface. Doorway processes are parameterized by separating the Hilbert space of the interior R-matrix region into its doorway and CN subspaces, from which doorway state eigenenergies, reduced width amplitudes, and the strengths of their coupling to CN levels appear as new R-matrix parameters. Parameterization of generalized as well as the conventional Reich–Moore approximation for eliminated capture channels in the presence of direct, doorway, and CN processes is presented along with a complex-valued scattering length with contributions from direct, doorway, and CN capture processes. Derivation of Brune’s alternative R-matrix parameters is extended to include doorway states. This work suggests how R-matrix formalism could be extended further by adopting the concepts from related reaction formalisms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Selective deuteration of an RNA:RNA complex for structural analysis using small-angle scattering

The structures of RNA:RNA complexes regulate many biological processes. Despite their importance, protein-free RNA:RNA complexes represent a tiny fraction of experimentally determined structures. Here, we describe a joint small-angle X-ray and neutron scattering (SAXS/SANS) approach to structurally interrogate conformational changes in a model RNA:RNA complex. Using SAXS, we measured the solution structures of the individual RNAs and of the overall RNA:RNA complex. With SANS, we demonstrate, as a proof of principle, that isotope labeling and contrast matching (CM) can be combined to probe the bound state structure of an RNA within a selectively deuterated RNA:RNA complex. Furthermore, we show that experimental scattering data can validate and improve predicted AlphaFold 3 RNA:RNA complex structures to reflect its solution structure. In conclusion, our work demonstrates that in silico modeling, SAXS, and CM-SANS can be used in concert to directly analyze conformational changes within RNAs when in complex, enhancing our understanding of RNA structure in functional assemblies.

HIV-1 dimerization initiation site↗
DOE OSTI2020

Understanding the Structure and Dynamics of Complex Biomembrane Interactions by Neutron Scattering Techniques

The membrane is one of the key structural materials of biology at the cellular level. Composed predominantly of a bilayer of lipids with embedded and bound proteins, it defines the boundaries of the cell and many organelles essential to life and therefore is involved in almost all biological processes. Membrane-specific interactions, such as drug binding to a membrane receptor or the interactions of an antimicrobial compound with the lipid matrix of a pathogen membrane, are of interest across the scientific disciplines. Herein we present a review, aimed at nonexperts, of the major neutron scattering techniques used in membrane studies: small-angle neutron scattering, neutron membrane diffraction, neutron reflectometry, quasielastic neutron scattering, and neutron spin echo. Neutron scattering techniques are well suited to studying biological membranes. The nondestructive nature of cold neutrons means that samples can be measured for long periods without fear of beam damage from ultraviolet, electron, or X-ray radiation, and neutron beams are highly penetrating, thus offering flexibility in samples and sample environments. Most important is the strong difference in neutron scattering lengths between the two most abundant forms of hydrogen, protium and deuterium. Changing the relative amounts of protium/deuterium in a sample allows the production of a series of neutron scattering data sets, enabling the observation of differing components within complex membrane architectures. This approach can be as simple as using the naturally occurring neutron contrast between different biomolecules to study components in a complex by changing the solution H 2 O/D 2 O ratio or as complex as selectively labeling individual components with hydrogen isotopes. This review presents an overview of each experimental technique with the neutron instrument configuration, related sample preparation and sample environment, and data analysis, highlighted by a special emphasis on using prominent neutron contrast to understand structure and dynamics. This review gives researchers a practical introduction to the often enigmatic suite of neutron beamlines, thereby lowering the barrier to taking advantage of these large-facility techniques to achieve new understandings of membranes and their interactions with other molecules.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2013

Comprehensive T-Matrix Reference Database: A 2012 - 2013 Update

The T-matrix method is one of the most versatile, efficient, and accurate theoretical techniques widely used for numerically exact computer calculations of electromagnetic scattering by single and composite particles, discrete random media, and particles imbedded in complex environments. This paper presents the fifth update to the comprehensive database of peer-reviewed T-matrix publications initiated by us in 2004 and includes relevant publications that have appeared since 2012. It also lists several earlier publications not incorporated in the original database, including Peter Waterman's reports from the 1960s illustrating the history of the T-matrix approach and demonstrating that John Fikioris and Peter Waterman were the true pioneers of the multi-sphere method otherwise known as the generalized Lorenz - Mie theory.

Complex scattering↗
DOE OSTI2021

Negative Ion Formation in Complex Heavy Systems

The project’s primary objective is to gain a fundamental theoretical understanding of the near-threshold electron attachment mechanism in low energy electron elastic scattering from complex heavy systems through the calculation of integral and differential cross sections and extract reliable electron affinities (EAs). The complex angular momentum (CAM), also known as Regge-pole methodology wherein is fully embedded the crucial electron-electron correlations and the core polarization interaction, is used for the investigations. Regge trajectories allow us to probe electron attachment at the fundamental level near threshold, thereby uncovering new manifestations, including the mechanism of nanocatalysis, and determine reliable EAs. Low-energy electron elastic scattering total cross sections (TCSs) for the lanthanide and actinide atoms and the fullerene molecules are calculated. From the TCSs ground, metastable and excited states anionic binding energies (BEs) are extracted and compared with the available measured and/or calculated EAs. Significantly, our calculated ground state anionic BEs correspond to the theoretically challenging to calculate EAs and they are used to assess the reliability of existing EAs. Doubly charged negative ions of atoms and molecules are proposed as novel tunable catalysts and demonstrated in the oxidation of water into peroxide. Negatively charged fullerene molecules are used to catalyze water oxidation to peroxide and water synthesis from H 2 and O 2 as well. Violation of time-reversal and particle-hole symmetries in strongly correlated Fermi systems are reviewed with the collaboration involving the International Laboratory of Fermi Condensation.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1987

On the optimum polarizations of incoherently reflected waves

The Stokes scattering operator is noted to be the most useful characterization of incoherent scattering in radar imaging; the polarization that would yield an optimum amount of power received from the scatterer is obtained by assuming a knowledge of the Stokes scattering operator instead of the 2x2 scattering matrix with complex elements. It is thereby possible to find the optimum polarizations for the case in which the scatterers can only be fully characterized by their Stokes scattering operator, and the case in which the scatterer can be fully characterized by the complex 2x2 scattering matrix. It is shown that the optimum polarizations reported in the literature form the solution for a subset of a more general class of problems, so that six optimum polarizations can exist for incoherent scattering.

Van Zyl, Jakob J.↗
NASA NTRS2018

Scattering and Radiative Properties of Morphologically Complex Carbonaceous Aerosols: A Systematic Modeling Study

This paper provides a thorough modeling-based overview of the scattering and radiative properties of a wide variety of morphologically complex carbonaceous aerosols. Using the numerically-exact superposition T-matrix method, we examine the absorption enhancement, absorption Angstroem exponent (AAE), backscattering linear depolarization ratio (LDR), and scattering matrix elements of black-carbon aerosols with 11 different model morphologies ranging from bare soot to completely embedded soot-sulfate and soot-brown carbon mixtures. Our size-averaged results show that fluffy soot particles absorb more light than compact bare-soot clusters. For the same amount of absorbing material, the absorption cross section of internally mixed soot can be more than twice that of bare soot. Absorption increases as soot accumulates more coating material and can become saturated. The absorption enhancement is affected by particle size, morphology, wavelength, and the amount of coating. We refute the conventional belief that all carbonaceous aerosols have AAEs close to 1.0. Although LDRs caused by bare soot and certain carbonaceous particles are rather weak, LDRs generated by other soot-containing aerosols can reproduce strong depolarization measured by Burton et al. for aged smoke. We demonstrate that multi-wavelength LDR measurements can be used to identify the presence of morphologically complex carbonaceous particles, although additional observations can be needed for full characterization. Our results show that optical constants of the host/coating material can significantly influence the scattering and absorption properties of soot-containing aerosols to the extent of changing the sign of linear polarization. We conclude that for an accurate estimate of black-carbon radiative forcing, one must take into account the complex morphologies of carbonaceous aerosols in remote sensing studies as well as in atmospheric radiation computations.

carbonaceous aerosols; scattering matrix; polariza↗
NASA NTRS1991

Assessing the contributions of surface waves and complex rays to far-field Mie scattering by use of the Debye series

The contributions of complex rays and the secondary radiation shed by surface waves to scattering by a dielectric sphere are calculated in the context of the Debye series expansion of the Mie scattering amplitudes. Also, the contributions of geometrical rays are reviewed and compared with the Debye series. Interference effects between surface waves, complex waves, and geometrical waves are calculated, and the possibility of observing these interference effects is discussed. Experimental data supporting the observation of a surface wave-geometrical pattern is presented.

Hovenac, Edward A.↗
DOE OSTI2025

Aerosol size determination via light scattering of viruses and protein complexes

Abstract The study of ultrafine particle aerosols, those with particle diameters of 100 nm or less, is important due to their impact on our health and environment. However, given their small sizes, such particles can be difficult to measure and trace. Most common optical methods are unable to reach this size range. Other methods exist but incur other limitations, such as the need for electrically charged particles. Here we show how light scattering can be used to detect and measure the size and location of single viruses and protein complexes forming an aerosol beam, as well as trace their path. We were able to detect individual particles down to 16 nm in diameter. The primary purpose of our instrument is to monitor the delivery of single bioparticles to the focus of an X-ray laser to image those particles, but it has the potential to study any other aerosols such as those resulting from ultrafine sea spray, with important consequences for cloud formation and climate modeling, or from combustion, responsible for most air pollution and resulting health impacts.

Physics↗
NASA NTRSDate not supplied

Aerodynamic and Acoustic Interactions Associated with Inboard Propeller-Wing Configurations

A series of aerodynamic performance and acoustic measurements have been made on a range of inboard propeller-wing interaction configurations in the NASA Langley Low Speed Aeroacoustic Wind Tunnel (LSAWT). The results presented in this paper are part of a more expansive testing campaign encompassing both single propeller-wing and multipropeller-wing interactions, the former of which is discussed in the present work. The primary testing parameters of interest to this study are the axial and vertical positioning of the wing relative to the propeller slipstream under a constant propeller advance ratio. A multi-faceted computational effort was also employed in an effort to identify reflection and scattering effects imposed by both the wing geometry as well as the primary components of the facility test setup. This effort consisted of aerodynamic predictions using high-fidelity computational fluid dynamics (CFD), acoustic predictions using an impermeable Ffowcs Williams and Hawkings (FW-H) solver, and acoustic scattering predictions. Acoustic measurements reveal variations in the acoustic directivity behavior of the propeller blade passage frequency for even modest variations in wing position. CFD-based acoustic predictions reveal discrepancies relative to the experimental data, which is believed to be due to complex acoustic scattering behavior within the test section. Initial attempts at modeling the scattered acoustic field showed functional dependency of the acoustic amplitude variations on the wing position relative to the propeller disk, however discrepancies with experimental data remain.

Nikolas S. Zawodny↗
DOE OSTI2021

Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework

We present a time-dependent density functional theory (TDDFT) approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state in the context of 4d transition metal systems. These quantities are the necessary ingredients to solve the Kramers-Heisenberg (KH) equation for resonant inelastic X-ray scattering (RIXS) and several other types of two-photon spectroscopies. The procedure is based on the pseudo-wavefunction approach, where the solutions of a TDDFT calculation can be used to construct excited-state wave- functions, and on the restricted energy window approach, where a manifold of excited states can be rigorously defined based on the energies of the occupied molecular orbitals involved in the excitation process. Thus, the present approach bypasses the need to solve the costly TDDFT quadratic-response equations. We illustrate the applicability of the method to 4d transition metal molecular complexes by calculating the 2p4d RIXS maps of three representative ruthenium complexes and comparing them to experimental results. The method can capture all the experimental features in all three complexes to allow the assignment of the experimental peaks, and relative energies correct to within 0.6 eV at the cost of two independent TDDFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Unitary Qubit Lattice Algorithms for Plasma Physics

This final technical report summarizes research conducted under DOE Award DE-SC0021653 to develop unitary Quantum Lattice Algorithms for modeling electromagnetic wave propagation and scattering in complex media, including plasmas. The project developed and validated quantum-inspired formulations of Maxwell's equations that preserve unitary evolution and can be evaluated on classical high-performance computing systems while providing a foundation for future quantum-computing implementations. Major accomplishments include the development of two- and three-dimensional algorithms for electromagnetic scattering; scalable, distributed-memory implementations demonstrated on the Perlmutter supercomputer; formulations for nonlinear lossless fluid dynamics and cold, lossless, inhomogeneous magnetized plasmas; and an explicit quantum algorithm for a time-discretized Lorenz model. Simulations reproduced a range of characteristic wave phenomena, including transient effects that are not readily apparent in conventional frequency-domain studies, demonstrating the effectiveness of the proposed approach for modeling complex electromagnetic and plasma systems. The work establishes a unified theoretical and computational framework for quantum and quantum-inspired simulation and provides a foundation for future implementation on fault-tolerant quantum systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2021

The Dark Side of Pluto

During its departure from Pluto, New Horizons used its LORRI camera to image a portion of Pluto's southern hemisphere that was in a decades-long seasonal winter darkness, but still very faintly illuminated by sunlight reflected by Charon. Recovery of this faint signal was technically challenging. The bright ring of sunlight forward-scattered by haze in the Plutonian atmosphere encircling the nightside hemisphere was severely overexposed, defeating the standard smeared-charge removal required for LORRI images. Reconstruction of the overexposed portions of the raw images, however, allowed adequate corrections to be accomplished. The small solar elongation of Pluto during the departure phase also generated a complex scattered-sunlight background in the images that was three orders of magnitude stronger than the estimated Charon-light flux (the Charon-light flux is similar to the flux of moonlight on Earth a few days before first quarter). A model background image was constructed for each Pluto image based on principal component analysis applied to an ensemble of scattered-sunlight images taken at identical Sun−spacecraft geometry to the Pluto images. The recovered Charon-light image revealed a high-albedo region in the southern hemisphere. We argue that this may be a regional deposit of N2 or CH4 ice. The Charon-light image also shows that the south polar region currently has markedly lower albedo than the north polar region of Pluto, which may reflect the sublimation of N2 ice or the deposition of haze particulates during the recent southern summer.

Pluto↗