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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Local and long-range atomic/magnetic structure of non-stoichiometric spinel iron oxide nanocrystallites

Spinel iron oxide nanoparticles of different mean sizes in the range 10–25 nm have been prepared by surfactant-free up-scalable near- and super-critical hydrothermal synthesis pathways and characterized using a wide range of advanced structural characterization methods to provide a highly detailed structural description. The atomic structure is examined by combined Rietveld analysis of synchrotron powder X-ray diffraction (PXRD) data and time-of-flight neutron powder-diffraction (NPD) data. The local atomic ordering is further analysed by pair distribution function (PDF) analysis of both X-ray and neutron total-scattering data. It is observed that a non-stoichiometric structural model based on a tetragonal γ-Fe 2 O 3 phase with vacancy ordering in the structure (space group P 4 3 2 1 2) yields the best fit to the PXRD and total-scattering data. Detailed peak-profile analysis reveals a shorter coherence length for the superstructure, which may be attributed to the vacancy-ordered domains being smaller than the size of the crystallites and/or the presence of anti-phase boundaries, faulting or other disorder effects. The intermediate stoichiometry between that of γ-Fe 2 O 3 and Fe 3 O 4 is confirmed by refinement of the Fe/O stoichiometry in the scattering data and quantitative analysis of Mössbauer spectra. The structural characterization is complemented by nano/micro-structural analysis using transmission electron microscopy (TEM), elemental mapping using scanning TEM, energy-dispersive X-ray spectroscopy and the measurement of macroscopic magnetic properties using vibrating sample magnetometry. Notably, no evidence is found of a Fe 3 O 4 /γ-Fe 2 O 3 core-shell nanostructure being present, which had previously been suggested for non-stoichiometric spinel iron oxide nanoparticles. Finally, the study is concluded using the magnetic PDF (mPDF) method to model the neutron total-scattering data and determine the local magnetic ordering and magnetic domain sizes in the iron oxide nanoparticles. The mPDF data analysis reveals ferrimagnetic collinear ordering of the spins in the structure and the magnetic domain sizes to be ∼60–70% of the total nanoparticle sizes. The present study is the first in which mPDF analysis has been applied to magnetic nanoparticles, establishing a successful precedent for future studies of magnetic nanoparticles using this technique.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Intrinsic thermal conductivity of ZrC from low to ultrahigh temperatures: A critical revisit

Current phonon transport theory based on ground-state calculations has been successful in predicting thermal conductivity at room and medium temperatures but may misrepresent behavior at high temperatures. Here, in this work, we predict the thermal conductivity (κ) of ZrC including electronic and phonon contributions from 300 to 3500 K, by including high-order phonon scattering; lattice expansion; temperature-dependent (TD) second-, third-, and fourth-order force constants (2FC, 3FC, and 4FC); and interband phonon conduction by using first principles. For the phonon transport, we find that four-phonon scattering (4ph) significantly reduces the phonon thermal conductivity (κ ph ), by as much as ~75% at 3500 K. After including 4ph scattering and all other factors, κ ph shows a ~T –1.5 rather than ~T –1 dependence. TD 2FC decreases three-phonon scattering rates but increases 4ph rates by decreasing and increasing the scattering phase spaces, respectively. For 4ph phase space, the TD 2FC flattens phonon bands, and allows more redistribution-4ph processes (1 + 2 → 3 + 4) to happen. The combination effect of TD 2FC and TD 4FC reduces 4ph rates of acoustic modes but increases those of optical modes. The TD 3FC and 4FC decrease the phonon scattering cross section and increase the κ ph significantly (by 52% at 3500 K). The contribution from interband (Wigner) phonon conduction is small, even at ultrahigh temperatures. For electronic thermal transport, we find that it is sensitive to and can be changed by 20% by the TD lattice constants. The Lorenz number varies from 1.6 to 3.3 × 10 –8 WΩK –2 at different temperatures. The theoretical prediction in the literature overpredicts κph (e.g., ~28%) and underpredicts the κ el (e.g., ~38%), resulting in an overall underprediction of κ (~26% at 1500 K). The impacts of grain size and defects are found to be strong, leading to the lower observed thermal conductivity in experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2003

Meter-Scale 3-D Models of the Martian Surface from Combining MOC and MOLA Data

We have extended our previous efforts to derive through controlled photoclinometry, accurate, calibrated, high-resolution topographic models of the martian surface. The process involves combining MGS MOLA topographic profiles and MGS MOC Narrow Angle images. The earlier work utilized, along with a particular MOC NA image, the MOLA topographic profile that was acquired simultaneously, in order to derive photometric and scattering properties of the surface and atmosphere so as to force the low spatial frequencies of a one-dimensional MOC photoclinometric model to match the MOLA profile. Both that work and the new results reported here depend heavily on successful efforts to: 1) refine the radiometric calibration of MOC NA; 2) register the MOC to MOLA coordinate systems and refine the pointing; and 3) provide the ability to project into a common coordinate system, simultaneously acquired MOC and MOLA with a single set of SPICE kernels utilizing the USGS ISIS cartographic image processing tools. The approach described in this paper extends the MOC-MOLA integration and cross-calibration procedures from one-dimensional profiles to full two-dimensional photoclinometry and image simulations. Included are methods to account for low-frequency albedo variations within the scene.

Soderblom, Laurence A.↗
NASA NTRS1992

Laser scattering in a hanging drop vapor diffusion apparatus for protein crystal growth in a microgravity environment

One type of hardware used to grow protein crystals in the microgravity environment aboard the U.S. Space Shuttle is a hanging drop vapor diffusion apparatus (HDVDA). In order to optimize crystal growth conditions, dynamic control of the HDVDA is desirable. A critical component in the dynamically controlled system is a detector for protein nucleation. We have constructed a laser scattering detector for the HDVDA capable of detecting the nucleation stage. The detector was successfully tested for several scatterers differing in size using dynamic light scattering techniques. In addition, the ability to detect protein nucleation using the HDVDA was demonstrated for lysozyme.

Casay, G. A.↗
NASA NTRS2014

In-situ Geochronology on the Mars 2020 Rover with KArLE (The Potassium-Argon Laser Experiment)

A successful Mars exploration program has revealed chapters of Mars history, but in this book, the pages are ripped out of the binding and scattered across the surface. An examination of each page reveals interesting information, but there is no way to read the book in a logical order. Geochronology is the tool that puts page number onto the individual pages, and allows the book of Martian history to be read in its proper order. The KArLE experiment performs the first dedicated in situ geochronology investigation on Mars, bringing clarity to Mars 2020 samples and context to its landing site.

Cohen, Barbara A.↗
NASA NTRS2015

Particle Image Velocimetry Applications Using Fluorescent Dye-Doped Particles

Polystyrene latex sphere particles are widely used to seed flows for velocimetry techniques such as Particle Image Velocimetry (PIV) and Laser Doppler Velocimetry (LDV). These particles may be doped with fluorescent dyes such that signals spectrally shifted from the incident laser wavelength may be detected via Laser Induced Fluorescence (LIF). An attractive application of the LIF signal is achieving velocimetry in the presence of strong interference from laser scatter, opening up new research possibilities very near solid surfaces or at liquid/gas interfaces. Additionally, LIF signals can be used to tag different fluid streams to study mixing. While fluorescence-based PIV has been performed by many researchers for particles dispersed in water flows, the current work is among the first in applying the technique to micron-scale particles dispersed in a gas. A key requirement for such an application is addressing potential health hazards from fluorescent dyes; successful doping of Kiton Red 620 (KR620) has enabled the use of this relatively safe dye for fluorescence PIV for the first time. In this paper, basic applications proving the concept of PIV using the LIF signal from KR620-doped particles are exhibited for a free jet and a twophase flow apparatus. Results indicate that while the fluorescence PIV techniques are roughly 2 orders of magnitude weaker than Mie scattering, they provide a viable method for obtaining data in flow regions previously inaccessible via standard PIV. These techniques have the potential to also complement Mie scattering signals, for example in multi-stream and/or multi-phase experiments.

Petrosky, Brian J.↗
DOE OSTI2021

Spatially co-registered wide-field nonlinear optical imaging of living and complex biosystems in a total internal reflection geometry

Nonlinear optical microscopy that leverages an objective based total internal reflection (TIR) excitation scheme is an attractive means for rapid, wide-field imaging with enhanced surface sensitivity. Through select combinations of distinct modalities, one can, in principle, access complementary chemical and structural information for various chemical species near interfaces. Here, we report a successful implementation of such a wide-field nonlinear optical microscope system, which combines coherent anti-Stokes Raman scattering (CARS), two-photon fluorescence (TPF), second harmonic generation (SHG), and sum frequency generation (SFG) modalities on the same platform. The intense optical fields needed to drive these high order nonlinear optical processes are achieved through the use of femtosecond pulsed light in combination with the intrinsic field confinement induced by TIR over a large field of view. The performance of our multimodal microscope was first assessed through the experimental determination of its chemical fidelity, intensity and polarization dependences, and spatial resolution using a set of well-defined model systems. Subsequently, its unique capabilities were validated through imaging complex biological systems, including Hydrangea quercifolia pollen grains and Pantoea sp. YR343 bacterial cells. Specifically, the spatial distribution of different molecular groups in the former was visualized via vibrational contrast mechanisms of CARS, whereas co-registered TPF imaging allowed the identification of spatially localized intrinsic fluorophores. We further demonstrate the feasibility of our microscope for wide-field CARS imaging on live cells through independent characterization of cell viability using spatially co-registered TPF imaging. Overall, this approach to TIR enabled wide-field imaging is expected to provide new insights into bacterial strains and their interactions with other species in the rhizosphere in a time-resolved and chemically selective manner.

47 OTHER INSTRUMENTATION↗
NASA NTRSDate not supplied

Tools for Performing SBG hyperspectral Observing System Simulation Experiment

One of NASA’s Decadal Survey mission, Surface Biology and Geology (SBG), will include a hyperspectral remote sensing imager, which has a very high spatial resolution and a wide spectral coverage (from UV to Near IR). Unprecedented large data volumes will be generated by the SBG hyperspectral instrument. Before the launch of the new satellite, an Observing System Simulation Experiment (OSSE) can be used to study different designs of the new satellite system. One of the key components in an OSSE study is a radiative transfer model (RTM) or forward model. In this presentation, we will describe a Principal Component-based Radiative Transfer Model (PCRTM) which is capable of simulating atmospheric (TOA) radiance or reflectance spectra from far IR to visible and UV spectral regions (50 wavenumber to 30000 wavenumber) quickly and accurately. Multiple scattering from multiple layers of clouds/aerosols are included in the model. The PCRTM has a very good accuracy relative to reference line-by-line radiative transfer models (LBLRTM), and it saves 3-4 orders of magnitude computational time relative to LBLRTM or MODTRAN. The PCRTM model has been successfully used to analyze large volumes of data from hyperspectral sensors such as AIRS, CrIS, and IASI. It has also been used to perform OSSE studies for the Climate Absolute Radiance and Refractivity Observatory (CLARREO) mission. Another useful tool for the OSSE is surface Bidirectional Reflectance Distribution Function (BRDF) database. It is very crucial for the SBG OSSE to include realistic BRDF spectra. Currently, most of the surface reflectance spectra such as those in the ECOSIS and ECOSTRESS are measured at specific observation geometries. We have developed a hyperspectral bidirectional reflectance (HSBR) model which combines Ross-Li BRDF model with the existing reflectance spectral libraries using a principal component analysis. This HSBR model can provide realistic BRDF spectra under various observation conditions. It can also be used to generate realistic BRDF spectra using measurements from multi-band imagers or spectrometers such as MODIS or VIIRS.

Xu Liu↗
NASA NTRS2024

A Uniform Analysis of Debris Discs with the Gemini Planet Imager II: Constraints on Dust Density Distribution Using Empirically Informed Scattering Phase Functions

Spatially resolved images of debris discs are necessary to determine disc morphological properties and the scattering phase function (SPF) thatantifies the brightness of scattered light as a function of phase angle. Current high-contrast imaging instruments have successfully resolved several dozens of debris discs around other stars, but few studies have investigated trends in the scattered-light, resolved population of debris discs in a uniform and consistent manner. We have combined Karhunen-Loeve Image Projection (KLIP) with radiative-transfer disc forward modelling in order to obtain the highest-quality image reductions and constrain disc morphological properties of eight debris discs imaged by the Gemini Planet Imager at H -band with a consistent and uniformly applied approach. In describing the scattering properties of our models, we assume a common SPF informed from solar system dust scattering measurements and apply it to all systems. We identify a diverse range of dust density properties among the sample, including critical radius, radial width, and vertical width. We also identify radially narrow and vertically extended discs that may have resulted from substellar companion perturbations, along with a tentative positive trend in disc eccentricity with relative disc width. We also find that using a common SPF can achieve reasonable model fits for discs that are axisymmetric and asymmetric when fitting models to each side of the disc independently, suggesting that scattering behaviour from debris discs may be similar to Solar system dust.

scattering↗
NASA NTRS1975

Multiwavelength LIDAR for remote sensing of chlorophyll A in algae and phytoplankton

A theoretical and experimental analysis of laser induced fluorescence for remote detection of chlorophyll A in living algae and phytoplankton is presented. The fluorescent properties of various species of algae representative of the different color groups are described. Laboratory measurements of fluorescent scattering cross sections is discussed and quantitive data presented. A scattering matrix model is developed to demonstrate the essential requirement of multiwavelength laser excitation in order to make accurate quantitative measurements of chlorophyll A concentration when more than one color group of algae is present in the water. A practical airborne laser fluorosensor design is considered and analysis of field data discussed. Successful operation of the Langley ALOPE (airborne LIDAR oceanographic probing experiment) system is described and field measurements presented. Accurate knowledge of alpha, the optical attenuation coefficient of the water, is shown to be essential for quantitative analysis of chlorophyll A concentration. The feasibility of remotely measuring alpha by laser radar is discussed.

Mumola, P. B.↗
NASA NTRS1990

The effects of small ice crystals on the infrared radiative properties of cirrus clouds

To be successful in the development of satellite retrieval methodologies for the determination of cirrus cloud properties, we must have fundamental scattering and absorption data on nonspherical ice crystals that are found in cirrus clouds. Recent aircraft observations (Platt et al. 1989) reveal that there is a large amount of small ice particles, on the order of 10 micron, in cirrus clouds. Thus it is important to explore the potential differences in the scattering and absorption properties of ice crystals with respect to their sizes and shapes. In this study the effects of nonspherical small ice crystals on the infrared radiative properties of cirrus clouds are investigated using light scattering properties of spheroidal particles. In Section 2, using the anomalous diffraction theory for spheres and results from the exact spheroid scattering program, efficient parameterization equations are developed for calculations of the scattering and absorption properties for small ice crystals. Parameterization formulas are also developed for large ice crystals using results computed from the geometric ray-tracing technique and the Fraunhofer diffraction theory for spheroids and hexagonal crystals. This is presented in Section 3. Finally, applications to the satellite remote sensing are described in Section 4.

Takano, Y.↗
DOE OSTI2023

Extended q -Range X-Ray Scattering Reveals High-Resolution Structural Details of Biomacromolecules in Aqueous Solutions

Here, we communicate a feasibility study for high-resolution structural characterization of biomacromolecules in aqueous solution from X-ray scattering experiments measured over a range of scattering vectors (q) that is approximately two orders of magnitude wider than used previously for such systems. Scattering data with such an extended q-range enables the recovery of the underlying real-space atomic pair distribution function, which facilitates structure determination. We demonstrate the potential of this method for biomacromolecules using several types of cyclodextrins (CD) as model systems. We successfully identified deviations of the tilting angles for the glycosidic units in CDs in aqueous solutions relative to their values in the crystalline forms of these molecules. Such level of structural detail is inaccessible from standard small angle scattering measurements. Our results call for further exploration of ultra-wide-angle X-ray scattering measurements for biomacromolecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Accuracy of RT Code SORD for Realistic Atmospheric Profiles

We discuss accuracy of our recently developed RT code SORD using 2 benchmark scenarios published by the IPRT group in 2015. These scenarios define atmospheres with a complicate dependence of scattering and absorption properties over height (profile). Equal step, dh=1km, is assumed in the profiles. We developed subroutines that split such atmospheres into layers of the same optical thickness, d tau. We provide full text of the subroutines with comments in Appendix. The d tau is a step for vertical integration in the method of successive orders. Modification of the input profiles from "equal step over h" to "equal step over tau" changes input for RT simulations. This may cause errors at or above the acceptable level of the measurement uncertainty. We show errors of the RT code SORD for both intensity and polarization. In addition to that, using our discrete ordinates RT code IPOL, we discuss one more IPRT scenario, in which changes in height profile indeed cause unacceptable errors. Clear understanding of source and magnitude of these errors is important, e.g. for the AERONET retrieval algorithm. SORD is available from ftp://maiac.gsfc.nasa.gov/pub/skorkin/SORD_IP_16B/ or by email request from the first author.

polarization↗
NASA NTRS1959

A Numerical Method for Obtaining Monoenergetic Neutron Flux Distributions and Transmissions in Multiple-Region Slabs

This method is investigated for semi-infinite multiple-slab configurations of arbitrary width, composition, and source distribution. Isotropic scattering in the laboratory system is assumed. Isotropic scattering implies that the fraction of neutrons scattered in the i(sup th) volume element or subregion that will make their next collision in the j(sup th) volume element or subregion is the same for all collisions. These so-called "transfer probabilities" between subregions are calculated and used to obtain successive-collision densities from which the flux and transmission probabilities directly follow. For a thick slab with little or no absorption, a successive-collisions technique proves impractical because an unreasonably large number of collisions must be followed in order to obtain the flux. Here the appropriate integral equation is converted into a set of linear simultaneous algebraic equations that are solved for the average total flux in each subregion. When ordinary diffusion theory applies with satisfactory precision in a portion of the multiple-slab configuration, the problem is solved by ordinary diffusion theory, but the flux is plotted only in the region of validity. The angular distribution of neutrons entering the remaining portion is determined from the known diffusion flux and the remaining region is solved by higher order theory. Several procedures for applying the numerical method are presented and discussed. To illustrate the calculational procedure, a symmetrical slab ia vacuum is worked by the numerical, Monte Carlo, and P(sub 3) spherical harmonics methods. In addition, an unsymmetrical double-slab problem is solved by the numerical and Monte Carlo methods. The numerical approach proved faster and more accurate in these examples. Adaptation of the method to anisotropic scattering in slabs is indicated, although no example is included in this paper.

Schneider, Harold↗
NASA NTRS2004

Vegetation Effects on Soil Moisture Estimation

Several successful algorithms have been developed to estimate soil moisture of bare surfaces. We previously reported a new algorithm using the tilted Bragg approximation. However, these algorithms are only applicable to bare surfaces. When vegetation is present, soil moisture is typically underestimated by bare surface algorithms. In order to derive soil moisture under vegetation, we have to understand the complex scattering process due to vegetation. Our main interest is to retrieve the global soil moisture information using Hydros L-band polarimetric radar data. The Hydros mission will provide the first global view of land soil moisture using L-band radar and radiometer. The unique characteristics of the Hydros data are the availability of the low resolution soil moisture information from radiometer data and the continuous time series radar data collected at the same incidence angle. In this paper, we will examine a potential inversion algorithm to retrieve soil moisture under vegetation canopies using Hydros L-band polarimetric radar data.

soil moisture↗
DOE OSTI2022

Snowmass Neutrino Frontier: Neutrino Interaction Cross Sections (NF06) Topical Group Report

A thorough understanding of neutrino cross sections in a wide range of energies is crucial for the successful execution of the entire neutrino physics program. In order to extract neutrino properties, long-baseline experiments need an accurate determination of neutrino cross sections within their detector(s). Since very few of the needed neutrino cross sections across the energy spectrum are directly measured, we emphasize the need for theoretical input and indirect measurements such as electron scattering, which would complement direct measurements. In this report we briefly summarize the current status of our knowledge of the neutrino cross sections and articulate needs of the experiments, ongoing and planned, at energies ranging from CEvNS and supernova neutrino energies to the DUNE and atmospheric neutrino energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semilocal potentials are generally used in the projector. Accurate calculations of complex solids and large molecules demand minimizing the impact of approximated atomic cores. Prior works have shown that the errors from such approximations can be sizable in both finite and periodic systems. In this work, we show that a class of differential pseudopotentials, known as pseudo-Hamiltonians, can be constructed for the 3d transition metal atoms, entirely removing the need for any localization scheme in the DMC projector. As a proof of principle, we demonstrate the approach for the case of Co. In order to minimize errors in the pseudo-Hamiltonian at the many-body level, we generalize the recently proposed correlation-consistent pseudopotential generation scheme to successively close semilocal representations of the differential potentials. Our generation scheme successfully produces potentials tailored specifically for real space projector quantum Monte Carlo methods with low error at the many-body level, i.e., with many-body scattering properties very close to relativistic all-electron results. In particular, we show that the agreement with respect to atomic and molecular quantities reach chemical accuracy in many cases-on par with the most accurate semilocal pseudopotentials available. Further, our pseudo-Hamiltonian generation scheme utilizes standard quantum chemistry codes designed only to work with semilocal pseudopotentials, enabling straightforward generation of pseudo-Hamiltonians for additional elements in future works.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Revealing and Engineering Assembly Pathways of 3D DNA Origami Crystals

Recent developments in nanomaterial self-assembly demonstrate the capability to create tailored nanostructures by engineering both the binding coordination and specificity of interactions between material subunits. DNA origami frames allow for the design and fabrication of a broad variety of ordered 3D nanoscale architectures through self-assembly, facilitated by frame-to-frame bonds with designable strength and specificity. While the bond design is critical to lattice formation, the assembly process itself is often dependent on a thermal pathway. Highly ordered nanoscale frameworks, assembled from DNA frames, are predominantly crystallized through thermal annealing pathways that typically follow a “slow” cooling approach, with experiments on the time scale of days yielding DNA origami crystals in the range of 1−10 μm. This extended assembly time scale hinders the study of crystal formation pathways, necessitating a deeper understanding of factors governing successful annealing. Lack of insight into time scale also presents a practical limitation for material fabrication. Here, we investigate key factors affecting lattice assembly pathways and demonstrate that precise engineering of assembly conditions greatly reduces assembly times by up to nearly 2 orders of magnitude. We evaluate the nucleation and growth of crystals via optical and electron microscopy, and small-angle X-ray scattering techniques, mapping the time−temperature-transformation of superlattices from the melt through single-crystal optical tracking. The results show that origami frame assembly can be described by classical nucleation and growth theory, which can, in turn, be used to prescribe the growth of the crystals. Lastly, these findings are applied to demonstrate thermal pathway-dependent assembly, forming distinct assemblies based on different thermal annealing profiles.

36 MATERIALS SCIENCE↗