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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Quasi-parton distribution functions, momentum distributions, and pseudo-parton distribution functions

Here, we show that quasi-PDFs may be treated as hybrids of PDFs and primordial rest-frame momentum distributions of partons. This results in a complicated convolution nature of quasi-PDFs that necessitates using large p 3 ≳ 3 GeV momenta to get reasonably close to the PDF limit. Furthemore, as an alternative approach, we propose to use pseudo-PDFs P(x, z$2\atop{3}$) that generalize the light-front PDFs onto spacelike intervals and are related to Ioffe-time distributions M (v, z$2\atop{3}$), the functions of the Ioffe time v = p 3 z 3 and the distance parameter z$2\atop{3}$ with respect to which it displays perturbative evolution for small z 3 . In this form, one may divide out the z$2\atop{3}$ dependence coming from the primordial rest-frame distribution and from the problematic factor due to lattice renormalization of the gauge link. The v-dependence remains intact and determines the shape of PDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique

The particle size of supported catalysts is a key characteristic for determining structure–property relationships. It is a challenge to obtain this information accurately and in situ using crystallographic methods owing to the small size of such particles (<5 nm) and the fact that they are supported. In this work, the pair distribution function (PDF) technique was used to obtain the particle size distribution of supported Pt catalysts as they grow under typical synthesis conditions. The PDF of Pt nanoparticles grown on zeolite X was isolated and refined using two models: a monodisperse spherical model (single particle size) and a lognormal size distribution. The results were compared and validated using scanning transmission electron microscopy (STEM) results. Both models describe the same trends in average particle size with temperature, but the results of the number-weighted lognormal size distributions can also accurately describe the mean size and the width of the size distributions obtained from STEM. Since the PDF yields crystallite sizes, these results suggest that the grown Pt nanoparticles are monocrystalline. This work shows that refinement of the PDF of small supported monocrystalline nanoparticles can yield accurate mean particle sizes and distributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Resolving Local Configurational Contributions to X-ray and Neutron Radial Distribution Functions Within Solutions of Concentrated Electrolytes – A Case Study of Concentrated NaOH

Extreme conditions of complex materials often lead to a manifold of local environments that challenge characterization and require new advances at the intersection of modern experimental and theoretical techniques. In this contribution, highly caustic and viscous aqueous NaOD solutions were characterized with a combination of X-ray and neutron radial distribution function (RDF) analyses, molecular dynamics simulations and sub-ensemble analysis. The interpretation of the experimental RDFs extends beyond the traditional understanding of atom-pair interactions and to the individual contributions of specific molecular-scale configurations (below 3.5 Å). This integrated approach yields unique insight into the complex and significant breath of ion solvation and pairing structural motifs present, the experimental sensitivity of RDFs to changes in local geometries, and the challenge of experimentally differentiating the ensemble of all superimposed local environments — a feature of increasing importance within the extreme condition of high ionic strength. This study was facilitated by the development of a chemically resistant sample cell for in-situ neutron total scattering measurements of highly caustic materials at elevated temperature and pressure conditions. Advancing these integrated capabilities is critical for ongoing model validation efforts and for extending the predictive capabilities needed for the extremes of chemical composition, aiding a variety of industrial processes that include advanced nuclear waste remediation and metal refining strategies.

Semrouni, David↗
DOE OSTI2024

Phase space distribution functions and energy distributions of dark matter particles in haloes

ABSTRACT For a spherical dark matter halo with isotropic velocity distribution, the phase space distribution function (DF), the energy distribution, and the density profile form a set of self-consistent description of its equilibrium state, and knowing one is sufficient to determine the other two. The Navarro–Frenk–White density profile (NFW profile) is known to be a good approximation to the spherically averaged density distribution in simulated haloes. The DARKexp energy distribution is also known to compare well with the simulated energy distribution. We present a quantitative assessment of the NFW and DARKexp fits to the simulated DF and energy distribution for a wide range of haloes in a dark-matter-only simulation from the IllustrisTNG Project. As expected, we find that the NFW fits work well except at low energy when the density at small radii deviates from the NFW profile. Further, the NFW and DARKexp fits have comparable accuracy in the region where both fit well, but the DARKexp fits are better at low energy because they require matching of the central gravitational potential. We also find an approximate relation between the energy scale parametrizing the DARKexp energy distribution and that defined by the characteristic density and radius of the NFW profile. This relation may be linked to the relaxation process during halo formation.

Astronomy & Astrophysics↗
DOE OSTI2017

The velocity distribution function of galaxy clusters as a cosmological probe

We present a new approach for quantifying the abundance of galaxy clusters and constraining cosmological parameters using dynamical measurements. In the standard method, galaxy line-of-sight velocities, v, or velocity dispersions are used to infer cluster masses, M, to quantify the halo mass function (HMF), dn(M)/dlog(M), which is strongly affected by mass measurement errors. In our new method, the probability distributions of velocities for each cluster in the sample are summed to create a new statistic called the velocity distribution function (VDF), dn(v)/dv. The VDF can be measured more directly and precisely than the HMF and can be robustly predicted with cosmological simulations that capture the dynamics of subhalos or galaxies. We apply these two methods to realistic (ideal) mock cluster catalogs with (without) interlopers and forecast the bias and constraints on the matter density parameter Ω{sub m} and the amplitude of matter fluctuations σ{sub 8} in flat ΛCDM cosmologies. For an example observation of 200 massive clusters, the VDF with (without) interloping galaxies constrains the parameter combination σ{sub 8} Ω{sub m}{sup 0.29(0.29)}=0.589±0.014 (0.584±0.011) and shows only minor bias. However, the HMF with interlopers is biased to low Ω{sub m} and high σ{sub 8} and the fiducial model lies well outside of the forecast constraints, prior to accounting for Eddington bias. When the VDF is combined with constraints from the cosmic microwave background, the degeneracy between cosmological parameters can be significantly reduced. Upcoming spectroscopic surveys that probe larger volumes and fainter magnitudes will provide clusters for applying the VDF as a cosmological probe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Characterizing the Lyα forest flux probability distribution function using Legendre polynomials

The Lyman-α forest is a highly non-linear field with considerable information available in the data beyond the power spectrum. The flux probability distribution function (PDF) has been used as a successful probe of small-scale physics. In this paper we argue that measuring coefficients of the Legendre polynomial expansion of the PDF offers several advantages over measuring the binned values as is commonly done. In particular, the n -th Legendre coefficient can be expressed as a linear combination of the first n moments, allowing these coefficients to be measured in the presence of noise and allowing a clear route for marginalisation over mean flux. Moreover, in the presence of noise, our numerical work shows that a finite number of coefficients are well measured with a very sharp transition into noise dominance. This compresses the available information into a small number of well-measured quantities. In conclusion, we find that the amount of recoverable information is a very non-linear function of spectral noise that strongly favors fewer quasars measured at better signal to noise.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Effect of the Reconnection Electric Field on Electron Distribution Functions in the Diffusion Region of Magnetotail Reconnection

Abstract Electron distribution functions in the electron diffusion region during symmetric magnetic reconnection are investigated by means of theory and fully kinetic simulations. Crescent‐like striations are formed in distribution functions in the velocity plane perpendicular to the magnetic field. Using an analytical current sheet, we solve the equation of motion for electrons, and derive the shape of a crescent distribution, as a function of the distance from the neutral line, field gradients, and the reconnection electric field. Each crescent is tilted in the velocity plane because of the acceleration by the reconnection electric field, and multiple stripes appear due to multiple meandering bounces. Applying the theory to distribution functions observed in Earth's magnetotail, we deduce the amplitude of the reconnection electric field.

Bessho, N.↗
DOE OSTI2023

Symmetry-mode analysis for local structure investigations using pair distribution function data

Symmetry-adapted distortion modes provide a natural way of describing distorted structures derived from higher-symmetry parent phases. Structural refinements using symmetry-mode amplitudes as fit variables have been used for at least ten years in Rietveld refinements of the average crystal structure from diffraction data; more recently, this approach has also been used for investigations of the local structure using real-space pair distribution function (PDF) data. Here, the value of performing symmetry-mode fits to PDF data is further demonstrated through the successful application of this method to two topical materials: TiSe2, where a subtle but long-range structural distortion driven by the formation of a charge-density wave is detected, and MnTe, where a large but highly localized structural distortion is characterized in terms of symmetry-lowering displacements of the Te atoms. Here, the analysis is performed using fully open-source code within the DiffPy framework via two packages developed for this work: isopydistort, which provides a scriptable interface to the ISODISTORT web application for group theoretical calculations, and isopytools, which converts the ISODISTORT output into a DiffPy-compatible format for subsequent fitting and analysis. These developments expand the potential impact of symmetry-adapted PDF analysis by enabling high-throughput analysis and removing the need for any commercial software.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Improved Models for Metallic Nanoparticle Cores from Atomic Pair Distribution Function (PDF) Analysis

X-ray atomic pair distribution functions (PDFs) were collected from a range of canonical metallic nanomaterials, both elemental and alloyed, prepared using different synthesis methods and exhibiting drastically different morphological properties. Widely applied shape-tuned attenuated crystal (AC) fcc models proved inadequate, yielding structured, coherent, and correlated fit residuals. However, equally simple discrete cluster models could account for the largest amplitude features in these difference signals. A hypothesis testing based approach to nanoparticle structure modeling systematically ruled out effects from crystallite size, composition, shape, and surface faceting as primary factors contributing to the AC misfit. On the other hand, decahedrally twinned cluster cores were found to be the origin of the AC structure misfits for a majority of the nanomaterials reported here. It is further motivated that the PDF can readily differentiate between the arrangement of domains in these multiply twinned motifs. Most of the nanomaterials surveyed also fall within the sub-5 nm size regime where traditional electron microscopy cannot easily detect and quantify domain structures, with sampling representative of the average nanocrystal synthesized. Here, the results demonstrate that PDF analysis is a powerful method for understanding internal atomic interfaces in small noble metallic nanomaterials. Such core cluster models, easily built algorithmically, should serve as starting structures for more advanced models able to capture atomic positional disorder, ligand induced or otherwise, near nanocrystal surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Pair distribution functions of amorphous organic thin films from synchrotron X-ray scattering in transmission mode

Using high-brilliance high-energy synchrotron X-ray radiation, for the first time the total scattering of a thin organic glass film deposited on a strongly scattering inorganic substrate has been measured in transmission mode. The organic thin film was composed of the weakly scattering pharmaceutical substance indomethacin in the amorphous state. The film was 130 µm thick atop a borosilicate glass substrate of equal thickness. The atomic pair distribution function derived from the thin-film measurement is in excellent agreement with that from bulk measurements. This ability to measure the total scattering of amorphous organic thin films in transmission will enable accurate in situ structural studies for a wide range of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Same Precursor, Two Different Products: Comparing the Structural Evolution of In–Ga–O “Gel-Derived” Powders and Solution-Cast Films Using Pair Distribution Function Analysis

Amorphous metal oxides are central to a variety of technological applications. In particular, indium gallium oxide has garnered attention as a thin-film transistor channel layer material. In this work we examine the structural evolution of indium gallium oxide gel-derived powders and thin films using infrared vibrational spectroscopy, X-ray diffraction, and pair distribution function (PDF) analysis of X-ray total scattering from standard and normal incidence thin-film geometries (tfPDF). We find that the gel-derived powders and films from the same aqueous precursor evolve differently with temperature, forming mixtures of Ga-substituted In2O3 and In-substituted β-Ga2O3 with different degrees of substitution. X-ray total scattering and PDF analysis indicate that the majority phase for both the powders and films is an amorphous/nanocrystalline β-Ga2O3 phase, with a minor constituent of In2O3 with significantly larger coherence lengths. This amorphous β-Ga2O3 phase could not be identified using the conventional Bragg diffraction techniques traditionally used to study crystalline metal oxide thin films. The combination of Bragg diffraction and tfPDF provides a much more complete description of film composition and structure, which can be used to detail the effect of processing conditions and structure–property relationships. This study also demonstrates how structural features of amorphous materials, traditionally difficult to characterize by standard diffraction, can be elucidated using tfPDF.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Renormalizability of quasiparton distribution functions

Quasi-parton distribution functions have received a lot of attentions in both perturbative QCD and lattice QCD communities in recent years because they not only carry good information on the parton distribution functions, but also could be evaluated by lattice QCD simulations. However, unlike the parton distribution functions, the quasi-parton distribution functions have perturbative ultraviolet power divergences because they are not defined by twist-2 operators. Here in this article, we identify all sources of ultraviolet divergences for the quasi-parton distribution functions in coordinate-space, and demonstrated that power divergences, as well as all logarithmic divergences can be renormalized multiplicatively to all orders in QCD perturbation theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗