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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Transformation of engineered nanomaterials through the prism of silver sulfidation

Understanding the structure transformation of engineered nanomaterials (ENMs) is a grand measurement challenge, which impacts many aspects of ENMs applications, such as their efficacy, safety, and environmental consequence. To address the significant knowledge gap regarding the fundamental kinetic rate and extent of ENM transformation in the environment, we present a comprehensive and mechanistic structural investigation of the transformation, aggregation, and dissolution behavior of a polyvinylpyrrolidone-coated silver nanoparticle (AgNP) suspension upon sulfidation in moderately reduced hard water with fulvic acid and dissolved Na 2 S. This reaction is among the most prevalent and industrially and environmentally relevant ENMs transformation. Using ex situ transmission electron microscopy (TEM) and both in situ and ex situ synchrotron-based small angle X-ray scattering (SAXS) and X-ray diffraction (XRD), we find that sulfidation of faceted AgNPs strongly depends on the crystallographic orientation of the facets, with nanometer-scale passivation layers developed on {111} and {100} facets and continuous nucleation and growth on {110} facets. Nanobeam electron diffraction and atomic resolution imaging show Ag and Ag2S domains both possess a high degree of crystalline order, contradicting amorphous structures as previously reported. In situ SAXS/XRD allowed simultaneous determination of the morphological changes and extent of sulfidation of AgNPs. SAXS/XRD results strongly indicate sulfidation follows first-order reaction kinetics without any aggregation. Aided by their size monodispersity, for the first time, using direct, in situ morphology and atomic-structure probes whose results mutually corroborate, we unequivocally determined the sulfidation rate constant of AgNPs under an environmentally relevant condition (≈0.013 min –1 for 68 nm diameter AgNPs). A rigorous analysis of the long-term sulfidation product of the AgNPs under different S/Ag ratios using ex situ SAXS/XRD clearly demonstrates that the silver mass in the original AgNP and transformed Ag/Ag 2 S NP is preserved. This result has important environmental implications, strongly suggesting that Ag + ions, a known highly effective antimicrobial agent, are not leached into the solution during sulfidation of AgNPs. The combined nondestructive methodology can be extended to unfold the structure transformation pathway and kinetics in a broad range of ENM systems.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1980

Calculation of multiple scattered radiation in clean atmospheres

Calculations of the multiple-scattered solar radiation in the earth's atmosphere are compared with telephotometer measurements of the sky intensity obtained during the EPA-sponsored Visibility Impairment by Sulfate Transport and Transformation in the Atmosphere experiment. The doubling and adding calculation technique, in which the reflection and transmission properties of the atmosphere are computed by initially calculating such properties for the case of very thin layers and then adding adjacent layers together, is described and compared with data for two cloudless sky conditions. The first is typical of clean tropospheric conditions, and the second represents an ultraclean atmosphere in which surface aerosol scattering is much lower than molecular scattering. Good agreement is found between the computations and the measurement data.

Bergstrom, R. W.↗
DOE OSTI2018

In Situ X-ray Scattering Guides the Synthesis of Uniform PtSn Nanocrystals

Compared to monometallic nanocrystals (NCs), bimetallic ones often exhibit superior properties due to their wide tunability in structure and composition. A detailed understanding of their synthesis at the atomic scale provides crucial knowledge for their rational design. Here, exploring the Pt-Sn bimetallic system as an example, we study in detail the synthesis of PtSn NCs using in situ synchrotron X-ray scattering. We show that when Pt(II) and Sn(IV) precursors are used, in contrast to a typical simultaneous reduction mechanism, the PtSn NCs are formed through an initial reduction of Pt(II) to form Pt NCs, followed by the chemical transformation from Pt to PtSn. The kinetics derived from the in situ measurements shows fast diffusion of Sn into the Pt lattice accompanied by re-ordering of these atoms into intermetallic PtSn structure within 300 s at the reaction temperature (~280 oC). This crucial mechanistic understanding enables the synthesis of well-defined PtSn NCs with controlled structure and composition via a seed-mediated approach. Furthermore, this type of in situ characterization can be extended to other multicomponent nanostructures to advance their rational synthesis for practical applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Scattering of a vortex pair by a single quantum vortex in a Bose–Einstein condensate

We analyze the scattering of vortex pairs (the particular case of 2D dark solitons) by a single quantum vortex in a Bose–Einstein condensate with repulsive interaction between atoms. For this purpose, an asymptotic theory describing the dynamics of such 2D soliton-like formations in an arbitrary smoothly nonuniform flow of a ultracold Bose gas is developed. Disregarding the radiation loss associated with acoustic wave emission, we demonstrate that vortex–antivortex pairs can be put in correspondence with quasiparticles, and their behavior can be described by canonical Hamilton equations. For these equations, we determine the integrals of motion that can be used to classify various regimes of scattering of vortex pairs by a single quantum vortex. Theoretical constructions are confirmed by numerical calculations performed directly in terms of the Gross–Pitaevskii equation. We propose a method for estimating the radiation loss in a collision of a soliton-like formation with a phase singularity. It is shown by direct numerical simulation that under certain conditions, the interaction of vortex pairs with a core of a single quantum vortex is accompanied by quite intense acoustic wave emission; as a result, the conditions for applicability of the asymptotic theory developed here are violated. In particular, it is visually demonstrated by a specific example how radiation losses lead to a transformation of a vortex–antivortex pair into a vortex-free 2D dark soliton (i.e., to the annihilation of phase singularities).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Gaussian process regression constrained by boundary value problems

We develop a framework for Gaussian processes regression constrained by boundary value problems. The framework may be applied to infer the solution of a well-posed boundary value problem with a known second-order differential operator and boundary conditions, but for which only scattered observations of the source term are available. Scattered observations of the solution may also be used in the regression. The framework combines co-kriging with the linear transformation of a Gaussian process together with the use of kernels given by spectral expansions in eigenfunctions of the boundary value problem. Furthermore, it benefits from a reduced-rank property of covariance matrices. We demonstrate that the resulting framework yields more accurate and stable solution inference as compared to physics-informed Gaussian process regression without boundary condition constraints.

42 ENGINEERING↗
DOE OSTI2023

Emergence of liquid following laser melting of gold thin films

X-ray structural science is undergoing a revolution driven by the emergence of X-ray Free-electron Laser (XFEL) facilities. The structures of crystalline solids can now be studied on the picosecond time scale relevant to phonons, atomic vibrations which travel at acoustic velocities. In the work presented here, X-ray diffuse scattering is employed to characterize the time dependence of the liquid phase emerging from femtosecond laser-induced melting of polycrystalline gold thin films using an XFEL. In a previous analysis of Bragg peak profiles, we showed the supersonic disappearance of the solid phase and presented a model of pumped hot electrons carrying energy from the gold surface to scatter at internal grain boundaries. This generates melt fronts propagating relatively slowly into the crystal grains. By conversion of diffuse scattering to a partial X-ray pair distribution function, we demonstrate that it has the characteristic shape obtained by Fourier transformation of the measured F ( Q ). The diffuse signal fraction increases with a characteristic rise-time of 13 ps, roughly independent of the incident pump fluence and consequent final liquid fraction. This suggests the role of further melt-front nucleation processes beyond grain boundaries.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Scattering From A Thick Dichroic Microwave Reflector

Thick Frequency Selective Surface with Rectangular Apertures, TFSSRA, computer program developed to calculate scattering parameters of thick frequency-selective surface with rectangular apertures on skew grid at oblique angle of incidence. Integral equation transformed into matrix equation, which is then solved. Written in FORTRAN 77 with single precision.

Chen, Jacqueline C.↗
DOE OSTI2013

From fluorite to pyrochlore: Characterisation of local and average structure of neodymium zirconate, Nd{sub 2}Zr{sub 2}O{sub 7}

The structural characterisation of Nd{sub 2}Zr{sub 2}O{sub 7} prepared via a precursor route was performed using a combination of local and average structure probes (neutron total scattering, X-ray and neutron diffraction). We present the first total scattering and reverse Monte Carlo (RMC) modelling study of Nd{sub 2}Zr{sub 2}O{sub 7}, which provides compelling evidence for the adoption of a disordered fluorite-type structure by Nd{sub 2}Zr{sub 2}O{sub 7} prepared by a low-temperature precursor route. Annealing the material at high temperatures leads to a transformation to a pyrochlore-type structure; however, Rietveld refinement using powder neutron diffraction data shows that the oxygen sublattice retains a degree of disorder. - Graphical abstract: Display Omitted - Highlights: • The first total scattering and RMC modelling study of Nd{sub 2}Zr{sub 2}O{sub 7}. • Demonstration that the synthetic route influences the crystal structure adopted. • Insight into the importance of total scattering in studies of complex superstructures, especially for nano-sized materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Final Scientific/Technical Report

A variety of calcifying organisms produce a transient or metastable amorphous calcium carbonate (ACC) precursor phase that is assembled and subsequently transformed into a crystalline biomineral, typically calcite or aragonite. The complex shapes, hierarchical structures, and unique physical properties of the biominerals that result from this calcification pathway have stimulated interest in adapting these concepts for the design and creation of bio-inspired functional materials in the laboratory. ACC also forms as a reactive precursor in diverse inorganic systems and is likely to play a much broader role in calcium carbonate formation. Knowledge of the structure, composition, and behavior of this metastable phase is critical for establishing a structural and mechanistic framework for calcium carbonate formation and its role in biogeochemical processes, including carbon cycling. Minor additives, such as magnesium, phosphorus, and organic macromolecules, are known to play important roles in controlling ACC stability, transformation kinetics, and selection of final crystalline polymorph. Molecular water also occurs in many types of ACC and is thought to play a structural role in its stability and transformation behavior. One of the major challenges that remain unresolved is identification of the structural basis for the role of these minor additives and molecular water. The absence of long-range order in ACC, and other amorphous phases, has posed a challenge for study by techniques commonly used for crystalline solids. Preliminary studies in our group show that the combination of two techniques, synchrotron X-ray-based pair distribution function (PDF) analysis and nuclear magnetic resonance (NMR) spectroscopy can provide entirely new insight to structural properties of synthetic ACC over length scales that are most relevant for understanding its transformation properties. Building on preliminary experiments, we propose a systematic study of synthesis, structure, and transformation behavior in abiotic systems. The work will specifically address the influence of phosphate as a minor additive. PDF analysis will utilize total X-ray scattering data collected at synchrotron facilities optimized for this method and will provide direct characterization of the short- and intermediate-range structure of ACC synthesized under controlled conditions. Parallel computational work using reverse Monte Carlo methods will allow structural models to be constructed for a more complete analysis of PDF results. NMR spectroscopy, using a variety of single- and double-resonance techniques, will provide information on H and CO3 components, including dynamical properties, and their relationship to stabilizing additives. PDF and NMR results will be complemented by parallel studies using X-ray absorption and FT-IR spectroscopy to allow direct comparison to previous studies. These techniques will be used to follow the transformation of different ACC samples, with specific additives, to crystalline phases under controlled condition (e.g., relative humidity). This work will provide the structural and mechanistic basis for understanding ACC stability, its transformation behavior, and the factors that govern polymorph selection. This new insight will directly benefit researchers in diverse fields, as well as adding to the framework of knowledge for understanding and controlling calcium carbonate formation in natural and engineered systems.

58 GEOSCIENCES↗
NASA NTRS2018

Modified Geometric Truncation of the Scattering Phase Function

Phase function of light scattering on large atmospheric particles has very strong peak in forward direction constituting a challenge for accurate numerical calculations of radiance required in remote sensing problems. Scaling transformation replaces original phase function with a sum of the delta function and a new regular smooth phase function. Geometric truncation is one of the ways to construct such a smooth function. The replacement phase function coincides with the original one outside the forward cone and preserves the asymmetry parameter. It has discontinuity at the cone. Another simple functional form of the replacement phase function within the cone is suggested. It enables continuity and allows for a number of modifications. Three of them are considered in this study: preserving asymmetry parameter, providing continuity of the 1st derivative of the phase function, and preserving mean scattering angle. Yet another problem addressed in this study is objective selection of the width of the forward cone. That angle affects truncation fraction and values of the phase function within the cone. A heuristic approach providing unambiguous criterion of selection of the truncation angle is proposed. The approach has easy numerical implementation. Suggested modifications were tested on cloud phase function using discrete ordinates and Monte Carlo methods. It was shown that the modifications provide better accuracy of the radiance computation compare to the original geometric truncation with discrete ordinates while continuous derivative approach provides significant gain in computer time with Monte Carlo simulations.

Alexander Radkevich↗
DOE OSTI2018

Analysis of styrene maleic acid alternating copolymer supramolecular assemblies in solution by small angle X-ray scattering

Over the past decade, Styrene Maleic Acid alternating copolymers (SMA) have gained interest as an alternative to detergent solubilization for the isolation of integral membrane proteins. The formation of SMA lipid particles (SMALPs) presents a novel opportunity to isolate the proximal membrane environment, encompassing and throughout membrane proteins in vitro. Neither the organization or structure of SMAs in an aqueous buffer nor the mechanism by which SMA transforms the membrane bilayer into a SMALP is known. This study investigates the shape and size of diverse SMA polymer complexes/aggregates in solution at various pH, ionic strength, SMA concentration and temperature, analyzed by small angle X-ray scattering. It is clear that SMAs of differing physicochemical properties (styrene to maleic acid ratio, length of copolymer fragments and functionalization) display highly variable sizes/shapes in solution over a range of environmental conditions. The SMA supramolecular aggregates exhibit similar prolate ellipsoidal geometry of varying size, dependent on the degree of hydrophobicity of the SMA copolymer. At elevated temperature, particles composed of SMAs enriched in styrene increase in both radius of gyration and maximum particle diameter. Interestingly, we observe a correlation between the SMALP dimensions and that of native membranes. Future work will investigate if there may be a complimentary relationship between SMA aggregate dimensions and bilayer thickness (and/or protein transmembrane domain thickness), similar to what has been observed for tandem facial amphiphiles.

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

A GENERAL RELATIVISTIC NULL HYPOTHESIS TEST WITH EVENT HORIZON TELESCOPE OBSERVATIONS OF THE BLACK HOLE SHADOW IN Sgr A*

The half opening angle of a Kerr black hole shadow is always equal to (5 ± 0.2)GM/Dc{sup 2}, where M is the mass of the black hole and D is its distance from the Earth. Therefore, measuring the size of a shadow and verifying whether it is within this 4% range constitutes a null hypothesis test of general relativity. We show that the black hole in the center of the Milky Way, Sgr A*, is the optimal target for performing this test with upcoming observations using the Event Horizon Telescope (EHT). We use the results of optical/IR monitoring of stellar orbits to show that the mass-to-distance ratio for Sgr A* is already known to an accuracy of ∼4%. We investigate our prior knowledge of the properties of the scattering screen between Sgr A* and the Earth, the effects of which will need to be corrected for in order for the black hole shadow to appear sharp against the background emission. Finally, we explore an edge detection scheme for interferometric data and a pattern matching algorithm based on the Hough/Radon transform and demonstrate that the shadow of the black hole at 1.3 mm can be localized, in principle, to within ∼9%. All these results suggest that our prior knowledge of the properties of the black hole, of scattering broadening, and of the accretion flow can only limit this general relativistic null hypothesis test with EHT observations of Sgr A* to ≲10%.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Evaporation of a Reactive Nanofluid Sessile Drop: Capturing Rapid Emergence of Surface Crystals with In Situ Synchrotron X-ray Diffraction

Mechanisms for surface pattern formation from evaporation of a reactive nanofluid sessile drop are not well understood. In contrast to the coffee-ring effect from inert particles, rapid chemical and morphological transformation of reactive nanoparticles upon rapid evaporative drying are challenging to probe experimentally. Here, using grazing-incidence X-ray surface scattering, the nanostructure of nascent surface patterns has been probed as a ZnO nanofluid sessile drop rapidly dries. The high temporal resolution enabled by the high flux of synchrotron X-rays allows the observation of the emergence of Zn(OH) 2 surface crystals from the onset of evaporation and their rapid evolution into the final residual surface pattern, via transient layered complexes evident from the temporary appearance of X-ray diffraction peaks preceding Zn(OH) 2 formation. The results offer mechanistic insights of morphogenesis of surface patterns from evaporation-induced self-assembly and self-organization of reactive nanofluids, previously untenable using other experimental methods.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Role of Crystallization in the Morphology of Polymer: Non-fullerene Acceptor Bulk Heterojunctions

Many high efficiency organic photovoltaics use fullerene-based acceptors despite their high production cost, weak optical absorption in the visible range, and limited synthetic variability of electronic and optical properties. To circumvent this deficiency, non-fullerene small-molecule acceptors have been developed that have good synthetic flexibility, allowing for precise tuning of optoelectronic properties, leading to enhanced absorption of the solar spectrum and increased open-circuit voltages ( V OC ). We examined the detailed morphology of bulk heterojunctions of poly(3-hexylthiophene) and the small-molecule acceptor HPI-BT to reveal structural changes that lead to improvements in the fill factor of solar cells upon thermal annealing. The kinetics of the phase transformation process of HPI-BT during thermal annealing were investigated through in situ grazing incidence wide-angle X-ray scattering studies, atomic force microscopy, and transmission electron microscopy. The HPI-BT acceptor crystallizes during film formation to form micron-sized domains embedded within the film center and a donor rich capping layer at the cathode interface reducing efficient charge extraction. Thermal annealing changes the surface composition and improves charge extraction. In conclusion, this study reveals the need for complementary methods to investigate the morphology of BHJs.

14 SOLAR ENERGY↗
DOE OSTI2022

In-Situ Study of Microstructure Evolution of Spinodal Decomposition in an Al-Rich High-Entropy Alloy

High-entropy alloys (HEAs) are materials which leverage the entropy of mixing to motivate the formation of single-phase solid solutions, even of immiscible elements. While these materials are well-recognized for their application to structural engineering, there is increasing interest in the use of HEAs for functional applications such as memory storage and energy devices. The current work investigates the HEA Al 1.3 CoCrCuFeNi, which has been previously shown to be single-phase at high temperatures, but undergoes phase separation at lower temperatures, transforming the structural and the functional properties. This phase separation is investigated at high temperatures with in-situ small angle neutron scattering (SANS) and scanning transmission electron microscopy (EDS). These techniques show that increasing the temperature up to 800°C, the microstructure of the HEA adiabatically disorders and abruptly homogenizes near 700°C, which is consistent with spinodal decomposition. Overall, the microstructural evolution proceeds mainly by the atomistic redistribution of the constituent elements within simple crystal lattices, producing coherent phase mixtures.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Time-Domain Computation Of Electromagnetic Fields In MMICs

Maxwell's equations solved on three-dimensional, conformed orthogonal grids by finite-difference techniques. Method of computing frequency-dependent electrical parameters of monolithic microwave integrated circuit (MMIC) involves time-domain computation of propagation of electromagnetic field in response to excitation by single pulse at input terminal, followed by computation of Fourier transforms to obtain frequency-domain response from time-domain response. Parameters computed include electric and magnetic fields, voltages, currents, impedances, scattering parameters, and effective dielectric constants. Powerful and efficient means for analyzing performance of even complicated MMIC.

Lansing, Faiza S.↗
DOE OSTI2019

Laser and Electron Beam Technology for Parity Violating Electron Scattering Measurements

Parity violating electron scattering (PVES) is a precision tool used in a broad program of experiments which include studying the structure of protons and nuclei and searching for new Beyond the Standard Model (BSM) physics. In parity violation electron scattering experiments, a longitudinally polarized electron beam is incident on an unpolarized target. The sign of the longitudinal polarization is changed (making a parity transformation), and the fractional rate difference between right and left helicity states, dσ R and dσ L , is measured. An interference between the electromagnetic and weak amplitudes, M γ and M Z respectively, gives rise to a parity violating asymmetry A PV = $\frac{σ_{R}-σ_{L}}{σ_{R}-σ_{L}}$, defined by the fractional rate difference between right and left helicity states. A PV can be measured to extraordinarily high precision and is proportional to the ratio of the weak and electromagnetic amplitudes. This thesis highlights three such PVES experiments as well as a new polarized beam source which will improve their precision. The PVES experiments are PREX-II, MOLLER, and a 12 C transverse asymmetry measurement at Mainz. Chapters 1-3 of this thesis cover introductions to MOLLER and PREX-II, Chapter 4 contains the results of the 12 C transverse asymmetry measurement at Mainz, and Chapters 5-6 contain the original work performed by this author. PREX-II, the Lead Radius Experiment, measures the weak skin of the 208 Pb nucleus, provides a clean measurement of R N , the RMS radius of neutrons in a heavy nucleus, and constrains the equation of state (EOS) of highly dense matter which is important for describing neutron star structure, heavy ion collisions, and atomic parity violation experiments. The 12 C transverse asymmetry measurement at Mainz, and the future Mainz program of measuring the 208 Pb transverse asymmetry as well, addresses an important systematic correction for PREX and other PVES experiments preformed with heavy-nuclei. MOLLER (Measurement Of Lepton Lepton Electroweak Reaction) is an extremely precise PVES experiment searching for new neutral currents in electron-electron scattering. It’s called MOLLER because it will measure A PV in the Moller ee scattering process, and will infer the weak charge of the electron $Q^e_W$ to extremely high precision. MOLLER is sensitive to new Beyond the Standard Model physics at MeV and multi-TeV scales and will serve as an indirect complementary measurement to direct searches at high energy colliders. To achieve high precision measurements on A PV for MOLLER, we have developed an innovative Rubidium Titanyl Phosphate (RTP) Pockels cell in the polarized source to satisfy both statistical and systematic requirements as regards the electron beam produced. This new ultra-fast RTP cell design uses electric field gradients to provide unprecedented control over helicity correlated beam asymmetries and has been demonstrated to be capable of producing precisely controlled polarized electron beam at Jefferson Laboratory, controlling beam steering down to the nm-level. The precision reached with the RTP cell offers sufficient control over and minimization of helicity correlated beam asymmetries to perform PREX II. The RTP Pockels cell system will provide fast flipping and suitable control helicity correlated beam asymmetries and parity quality beam for the future MOLLER experiment, providing an unprecedented precision on the electron weak charge and electroweak mixing angle.

Palatchi, Caryn↗