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Results for “pair distribution function analysis”

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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

In-situ magnetic alignment model for additive manufacturing of anisotropic bonded magnets

In this work, we report a mathematical framework which predicts the degree of alignment (DoA) in an in-situ aligned additively manufactured 3D printed bonded magnets. A multiphysics model is developed which couples the harmonious interactions of magnetic particles in a viscous flowing polymer under the presence of an external magnetic field. The hydrodynamic fluid-particle interaction is paired with the magnetophoretic force to predict the particle trajectory and distribution during extrusion through a 3D printer nozzle. Succeeding the force balance, a magnetohydrodynamic torque equilibrium analysis is performed to predict the net-orientation of the magnetic particles as a function of the applied field strength, viscous forces, and particle-to-particle interactions (P2P). Experimental validation of the DoA predictions is performed using 65 vol% Nd-Fe-B+Sm-Fe-N in Nylon12 (DoA exp = 0.620 and DoA theory = 0.686) and 15 vol% Sm-Co in PLA (DoA exp = 0.830 and DoA theory = 0.863). A parametric analysis is performed to analyze the effect of operating and design parameters like alignment field strength, magnetic loading fraction, extrusion load, and particle size. The model predicts a competing behavior between particle-fluid and particle-particle interactions under the presence of an applied field. Lastly, the model provides a framework to efficiently predict the DoA in tandem with a functionalized-magnetic 3D printer and allows the user to adjust the operating parameters according to the desired DoA.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing Molecular Packing of Amorphous Pharmaceutical Solids Using X-ray Atomic Pair Distribution Function and Solid-State NMR

The structural investigation of amorphous pharmaceuticals is of paramount importance in comprehending their physicochemical stability. However, it has remained a relatively underexplored realm primarily due to the limited availability of high-resolution analytical tools. Here in this study, we utilized the combined power of X-ray pair distribution functions (PDFs) and solid-state nuclear magnetic resonance (ssNMR) techniques to probe the molecular packing of amorphous posaconazole and its amorphous solid dispersion at the molecular level. Leveraging synchrotron X-ray PDF data and employing the empirical potential structure refinement (EPSR) methodology, we unraveled the existence of a rigid conformation and discerned short-range intermolecular C–F contacts within amorphous posaconazole. Encouragingly, our ssNMR 19 F– 13 C distance measurements offered corroborative evidence supporting these findings. Furthermore, employing principal component analysis on the X-ray PDF and ssNMR data sets enabled us to gain invaluable insights into the chemical nature of the intermolecular interactions governing the drug–polymer interplay. These outcomes not only furnish crucial structural insights facilitating the comprehension of the underlying mechanisms governing the physicochemical stability but also underscore the efficacy of synergistically harnessing X-ray PDF and ssNMR techniques, complemented by robust modeling strategies, to achieve a high-resolution exploration of amorphous structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structural analyses of amorphous calcium carbonate before and after removing strontium ions from an aqueous solution

Amorphous calcium carbonate (ACC) is a precursor of crystalline calcium carbonate; hence, its structural information at the atomic level is very important for controlling the morphology of crystalline calcium carbonate. In this study, we attempted to elucidate the process of Sr extraction from aqueous solution by using ACC for the purpose of removal of radioactive Sr from the contaminated water leaked after the Fukushima Daiichi nuclear accident. Here, the pair distribution functions, g(r) obtained by X-ray and neutron diffraction (ND) measurements show that ACC has a structure partially similar to that of monohydrocalcite, suggesting that ACC is transferred to the crystalline calcium carbonate starting from its crystal nucleus. Rietveld analysis of the ND data showed that the ACC that removed Sr was crystallized to calcite. However, the Sr–O coordination analyzed using extended X-ray absorption fine structure (EXAFS) implies that the local environment of O around Sr is similar to that in crystalline calcium carbonate aragonite.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Application of satellite data to tropic/subtropic moisture coupling

The objective is to develop analysis tools for use of satellite data to interpret synoptic-scale systems in data-void regions. Interim goals are to: (1) quantify the synoptic information content of satellite data; and (2) utilize these data in the diagnosis of moisture bursts in the eastern tropical Pacific Ocean. Researchers developed and implemented a statistical procedure for using TIROS N microwave data to infer infrared channel data for overcast conditions; they used the same procedure for deducing full TIROS N channel radiance profiles from NOAA 5 VTPR channel data over regions where the TIROS N data are missing. An empirical orthogonal function analysis of twice-daily channel radiance fields over the tropical eastern Pacific was completed. The vertically oriented eigenfunctions were interpreted in terms of typical meteorological events. The horizontal distribution of the eigenfunction amplitudes relates these meteorological signals to moisture bursts. A pair of moisture burst climatologies is complete: one of four years using infrared imagery (including the highly anomalous 1982 to 83 cold season); the other implementing 850 to 200 mb wind analyses in conjunction with GOES imagery. A number of different evaluations of the synoptic evolution of moisture fields (enhanced infrared imagery, moisture channel data, FGGE humidity analysis, and in situ station and sounding observations) are compared. All have limitations; all can be utilized together; all together are still less than adequate in the tropical Pacific.

Mcguirk, J. P.↗
DOE OSTI2022

Local structure elucidation of tungsten-substituted vanadium dioxide (V$$_{1-x}$$W$$_x$$O$$_2$$)

Abstract Initially, vanadium dioxide seems to be an ideal first-order phase transition case study due to its deceptively simple structure and composition, but upon closer inspection there are nuances to the driving mechanism of the metal-insulator transition (MIT) that are still unexplained. In this study, a local structure analysis across a bulk powder tungsten-substitution series is utilized to tease out the nuances of this first-order phase transition. A comparison of the average structure to the local structure using synchrotron x-ray diffraction and total scattering pair-distribution function methods, respectively, is discussed as well as comparison to bright field transmission electron microscopy imaging through a similar temperature-series as the local structure characterization. Extended x-ray absorption fine structure fitting of thin film data across the substitution-series is also presented and compared to bulk. Machine learning technique, non-negative matrix factorization, is applied to analyze the total scattering data. The bulk MIT is probed through magnetic susceptibility as well as differential scanning calorimetry. The findings indicate the local transition temperature ( $$T_c$$ T c ) is less than the average $$T_c$$ T c supporting the Peierls-Mott MIT mechanism, and demonstrate that in bulk powder and thin-films, increasing tungsten-substitution instigates local V-oxidation through the phase pathway VO $$_2\, \rightarrow$$ 2 → V $$_6$$ 6 O $$_{13} \, \rightarrow$$ 13 → V $$_2$$ 2 O $$_5$$ 5 .

Wilson, Catrina E. (ORCID:0000000173397318)↗
NASA NTRS2003

Multi-scale variation in spatial heterogeneity for microbial community structure in an eastern Virginia agricultural field

To better understand the distribution of soil microbial communities at multiple spatial scales, a survey was conducted to examine the spatial organization of community structure in a wheat field in eastern Virginia (USA). Nearly 200 soil samples were collected at a variety of separation distances ranging from 2.5 cm to 11 m. Whole-community DNA was extracted from each sample, and community structure was compared using amplified fragment length polymorphism (AFLP) DNA fingerprinting. Relative similarity was calculated between each pair of samples and compared using geostatistical variogram analysis to study autocorrelation as a function of separation distance. Spatial autocorrelation was found at scales ranging from 30 cm to more than 6 m, depending on the sampling extent considered. In some locations, up to four different correlation length scales were detected. The presence of nested scales of variability suggests that the environmental factors regulating the development of the communities in this soil may operate at different scales. Kriging was used to generate maps of the spatial organization of communities across the plot, and the results demonstrated that bacterial distributions can be highly structured, even within a habitat that appears relatively homogeneous at the plot and field scale. Different subsets of the microbial community were distributed differently across the plot, and this is thought to be due to the variable response of individual populations to spatial heterogeneity associated with soil properties. c2003 Federation of European Microbiological Societies. Published by Elsevier Science B.V. All rights reserved.

NASA Discipline Life Support Systems↗
DOE OSTI2023

LiG Metrology, Correlated Error, and the Integrity of the Global Surface Air-Temperature Record

The published 95% uncertainty of the global surface air-temperature anomaly (GSATA) record through 1980 is impossibly less than the 2σ = ±0.25 °C lower limit of laboratory resolution of 1 °C/division liquid-in-glass (LiG) thermometers. The ~0.7 °C/century Joule-drift of lead- and soft-glass thermometer bulbs renders unreliable the entire historical air-temperature record through the 19th century. A circa 1900 Baudin meteorological spirit thermometer bulb exhibited intense Pb X-ray emission lines (10.55, 12.66, and 14.76 keV). Uncorrected LiG thermometer non-linearity leaves 1σ = ±0.27 °C uncertainty in land-surface air temperatures prior to 1981. The 2σ = ±0.43 °C from LiG resolution and non-linearity obscures most of the 20th century GSATA trend. Systematic sensor-measurement errors are highly pair-wise correlated, possibly across hundreds of km. Non-normal distributions of bucket and engine-intake difference SSTs disconfirm the assumption of random measurement error. Semivariogram analysis of ship SST measurements yields half the error difference mean, ±½Δε 1,2, not the error mean. Transfer-function adjustment following a change of land station air-temperature sensor eliminates measurement independence and forward-propagates the antecedent uncertainty. LiG resolution limits, non-linearity, and sensor field calibrations yield GSATA mean ±2σ RMS uncertainties of, 1900–1945, ±1.7 °C; 1946–1980, ±2.1 °C; 1981–2004, ±2.0 °C; and 2005–2010, ±1.6 °C. Finally, the 20th century (1900–1999) GSATA, 0.74 ± 1.94 °C, does not convey any information about rate or magnitude of temperature change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Understanding the Instability of the Halide Perovskite CsPbI 3 through Temperature-Dependent Structural Analysis

Despite the tremendous interest in halide perovskite solar cells, the structural reasons that cause the all-inorganic perovskite CsPbI 3 to be unstable at room temperature remain mysterious, especially since many tolerance-factor-based approaches predict CsPbI 3 should be stable as a perovskite. Here single-crystal X-ray diffraction and X-ray pair distribution function (PDF) measurements characterize bulk perovskite CsPbI3 from 100 to 295 K to elucidate its thermodynamic instability. While Cs occupies a single site from 100 to 150 K, it splits between two sites from 175 to 295 K with the second site having a lower effective coordination number, which, along with other structural parameters, suggests that Cs rattles in its coordination polyhedron. PDF measurements reveal that on the length scale of the unit cell, the Pb-I octahedra concurrently become greatly distorted, with one of the I-Pb-I angles approaching 82° compared to the ideal 90°. The rattling of Cs, low number of Cs-I contacts, and high degree of octahedral distortion cause the instability of perovskite-phase CsPbI 3 . These results reveal the limitations of tolerance factors in predicting perovskite stability and provide detailed structural information that suggests methods to engineer stable CsPbI 3 -based solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Imaging Wavepackets in Real-Space & Disentangling Ultrafast Solvation Dynamics with High-Energy Ultrafast X-ray Scattering

The microscopic information of solute and solute-solvent motions can be measured using ultrafast diffuse x-ray scattering, and compared to molecular dynamics simulations, as demonstrated in studies of solvated molecular systems done in X-ray free-electron lasers. However, for the typical photon energies used in these experiments, the photon momentum transfer range was limited to lower Q values where the signals arising from different parts of the studied system overlap significantly. Recently, this limitation was greatly alleviated by extending the photon energy at the Linac Coherent Light-Source (LCLS), significantly increasing the accessible momentum transfer range. This improvement is transformative for ultrafast diffuse x-ray scattering measurements, enabling for the first time to disentangle the solute scattering difference signal, that persists to higher Q values, from the bulk solvent and solute-solvent cross-terms difference signals. In addition, it enhances the prediction ability of modeling and simulation methods such as the hybrid QM/MM approach. The extended Q range also opens the way to resolve in real-space details regarding coherent wavepackets motions beyond their center-of-mass positions. Here, we present the first results on high-energy (18keV) diffuse x-ray scattering in solution, demonstrating high fidelity time-resolved scattering and analysis of the photoexcited model photocatalysts PtPOP ([Pt2(POP)4]4-), and IrDimen ([Ir2(dimen)4]2+) in several solvents. These complexes provide ideal systems for demonstrating the ability of high-Q ultrafast scattering and QM/MM simulations to decompose ultrafast solvation dynamics into specific changes in the solute-solvent pair distribution function with a particular focus on how electronically excited states change the interaction between the solvent and photo-catalytically active metal sites. We introduce an approach to further utilize the high-energy capability and demonstrate a single-shot ultra-wide-angle X-ray Scattering modality using two perpendicular detectors, spanning a scattering angle range of more than 100 degrees, allowing to extend the accessible momentum transfer range up to Q~14 Å-1. We develop a model-free method to invert the x-ray scattering signals and enable the recovery of multiple pair-density motions that happen simultaneously, allowing us to directly measure in real-space nuclear wavepacket motions. . [1] Natan, Adi. "Real-Space Inversion and Super-Resolution of Ultrafast X-ray Scattering using Natural Scattering Kernels." arXiv preprint arXiv:2107.05576 (2021)

Natan, Adi↗
DOE OSTI2024

Two-particle Bose-Einstein correlations and their Lévy parameters in PbPb collisions at s N N = 5.02 TeV

Two-particle Bose–Einstein momentum correlation functions are studied for charged-hadron pairs in lead-lead collisions at a center-of-mass energy per nucleon pair of s NN = 5.02 TeV . The data sample, containing 4.27 × 10 9 minimum bias events corresponding to an integrated luminosity of 0.607 nb − 1 , was collected by the CMS experiment in 2018. The experimental results are discussed in terms of a Lévy-type source distribution. The parameters of this distribution are extracted as functions of particle pair average transverse mass and collision centrality. These parameters include the Lévy index or shape parameter α , the Lévy scale parameter R , and the correlation strength parameter λ . The source shape, characterized by α , is found to be neither Cauchy nor Gaussian, implying the need for a full Lévy analysis. Similarly to what was previously found for systems characterized by Gaussian source radii, a hydrodynamical scaling is observed for the Lévy R parameter. The λ parameter is studied in terms of the core-halo model. ©2024 CERN, for the CMS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Transverse energy-energy correlators in the color-glass condensate at the electron-ion collider

We investigate the transverse energy-energy correlators (TEEC) in the small- x regime at the upcoming Electron-Ion Collider (EIC). Focusing on the back-to-back production of electron-hadron pairs in both e p and e A collisions, we establish a factorization formula given in terms of the hard function, quark distributions, soft functions, and TEEC jet functions, where the gluon saturation effect is incorporated. Numerical results for TEEC in both e p and e A collisions are presented, together with the nuclear modification factor R A . Our analysis reveals that TEEC observables in deep inelastic scattering provide a valuable approach for probing gluon saturation phenomena. Our findings underscore the significance of measuring TEEC at the EIC, emphasizing its efficacy in advancing our understanding of gluon saturation and nuclear modifications in high-energy collisions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
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↗
DOE OSTI2021

CJ15 global PDF analysis with new electroweak data from the STAR and SeaQuest experiments

We present updates to a recent CTEQ-Jefferson Lab (CJ) global analysis of parton distribution functions with a new set of electroweak data that provide unique access to quark flavor separation in the proton. In particular, recent W and Z boson measurements from the STAR experiment at RHIC put additional constraints on light quarks and antiquarks near the valence regime. The new measurement of the Drell-Yan lepton pair production ratio in p+p and p+d collisions by the SeaQuest experiment at Fermilab extends the large-x coverage of the previous E866 experiment and sheds new light on the light antiquarks distribution. In this report, the impact of these new data sets on parton distribution functions will be presented with emphasis given to the flavor asymmetry of the light antiquark sea at large values of the parton momentum x.

Park, Sanghwa↗
NASA NTRS1986

The analysis of ensembles of moderately saturated interstellar lines

It is shown that the combined equivalent widths for a large population of Gaussian-like interstellar line components, each with different central optical depths tau(0) and velocity dispersions b, exhibit a curve of growth (COG) which closely mimics that of a single, pure Gaussian distribution in velocity. Two parametric distributions functions for the line populations are considered: a bivariate Gaussian for tau(0) and b and a power law distribution for tau(0) combined with a Gaussian dispersion for b. First, COGs for populations having an extremely large number of nonoverlapping components are derived, and the implications are shown by focusing on the doublet-ratio analysis for a pair of lines whose f-values differ by a factor of two. The consequences of having, instead of an almost infinite number of lines, a relatively small collection of components added together for each member of a doublet are examined. The theory of how the equivalent widths grow for populations of overlapping Gaussian profiles is developed. Examples of the composite COG analysis applied to existing collections of high-resolution interstellar line data are presented.

Jenkins, E. B.↗
DOE OSTI2023

CJ15 global PDF analysis with new electroweak data from the STAR and SeaQuest experiments

We present updates to a recent CTEQ-Jefferson Lab (CJ) global analysis of parton distribution functions with a new set of electroweak data that provide unique access to quark flavor separation in the proton. In particular, recent W W and Z Z boson measurements from the STAR experiment at RHIC put additional constraints on light quarks and antiquarks near the valence regime. The new measurement of the Drell-Yan lepton pair production ratio in p+p p + p and p+d p + d collisions by the SeaQuest experiment at Fermilab extends the large- x x coverage of the previous E866 experiment and sheds new light on the light antiquarks distribution. In this report, the impact of these new data sets on parton distribution functions will be presented with emphasis given to the flavor asymmetry of the light antiquark sea at large values of the parton momentum x x .

Park, Sanghwa↗
DOE OSTI2025

CO 2 Capture Characteristics of Hyperbranched Poly(alkylene imine): A Molecular Dynamics Simulation Approach

This study explores the CO 2 capture characteristics of hyperbranched poly(ethylenimine) (HB-PEI) and poly- (propyleneimine) (HB-PPI) through molecular dynamics simulations using density functional theory-calibrated force fields. Key features such as density, free volume, glass transition temperature, CO 2 /H 2 O distribution, and molecular diffusion are systematically investigated to elucidate structure−function relationships under dry and hydrated conditions. HB-PEI demonstrates a slightly higher density and lower free volume compared to HB-PPI yet shows superior CO 2 capture due to the high amine concentration. Glass transition analysis indicates a higher thermal mobility in HBPEI, enhancing the CO 2 diffusivity. Pair correlation and coordination analyses confirm a stronger affinity of CO 2 with primary and secondary amines, particularly in hydrated environments where water competes with CO 2 for binding sites. Despite its more compact structure, HB-PEI outperformed HB-PPI in CO 2 and H 2 O transport, as confirmed by higher diffusion coefficients across all hydration levels. These findings highlight a critical balance among polymer architecture, amine accessibility, and hydration in designing next-generation solid amine sorbents for efficient direct air capture applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Multitemporal Cross-Calibration of the Terra MODIS and Landsat 7 ETM+ Reflective Solar Bands

In recent years, there has been a significant increase in the use of remotely sensed data to address global issues. With the open data policy, the data from the Moderate Resolution Imaging Spectroradiometer (MODIS) and Enhanced Thematic Mapper Plus (ETM+) sensors have become a critical component of numerous applications. These two sensors have been operational for more than a decade, providing a rich archive of multispectral imagery for analysis of mutitemporal remote sensing data. This paper focuses on evaluating the radiometric calibration agreement between MODIS and ETM+ using the near-simultaneous and cloud-free image pairs over an African pseudo-invariant calibration site, Libya 4. To account for the combined uncertainties in the top-of-atmosphere (TOA) reflectance due to surface and atmospheric bidirectional reflectance distribution function (BRDF), a semiempirical BRDF model was adopted to normalize the TOA reflectance to the same illumination and viewing geometry. In addition, the spectra from the Earth Observing-1 (EO-1) Hyperion were used to compute spectral corrections between the corresponding MODIS and ETM+ spectral bands. As EO-1 Hyperion scenes were not available for all MODIS and ETM+ data pairs, MODerate resolution atmospheric TRANsmission (MODTRAN) 5.0 simulations were also used to adjust for differences due to the presence or lack of absorption features in some of the bands. A MODIS split-window algorithm provides the atmospheric water vapor column abundance during the overpasses for the MODTRAN simulations. Additionally, the column atmospheric water vapor content during the overpass was retrieved using the MODIS precipitable water vapor product. After performing these adjustments, the radiometric cross-calibration of the two sensors was consistent to within 7%. Some drifts in the response of the bands are evident, with MODIS band 3 being the largest of about 6% over 10 years, a change that will be corrected in Collection 6 MODIS processing.

MODIS↗