Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “wide angle scattering”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

SAS PDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data

SASPDF, a method for characterizing the structure of nanoparticle assemblies (NPAs), is presented. The method is an extension of the atomic pair distribution function (PDF) analysis to the small-angle scattering (SAS) regime. The PDFgetS3 software package for computing the PDF from SAS data is also presented. An application of the SASPDF method to characterize structures of representative NPA samples with different levels of structural order is then demonstrated. The SASPDF method quantitatively yields information such as structure, disorder and crystallite sizes of ordered NPA samples. The method was also used to successfully model the data from a disordered NPA sample. The SASPDF method offers the possibility of more quantitative characterizations of NPA structures for a wide class of samples.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Uniformity and volume-representativity of consecutive submillimetre wafers of shale for SANS and USANS investigations

(Ultra) Small Angle Neutron Scattering (SANS/USANS) is a non-destructive technique suitable for characterization of porous structures from nano- to micro-pore size (1 nm to 20 μm), which has been widely used to characterize accessible and inaccessible porosity in tight unconventional hydrocarbon reservoirs (e.g., shales). Here, in this study, SANS and USANS are used to examine the degree of nano- to micropore uniformity of the rock body on sub-millimetre to centimetre scale. This study presents a test of the hypothesis of volume representativity of pore structure information measured by SANS and USANS for shale wafers (0.22–1 mm) cut from six North American unconventional shale cores of different maturities (New Albany Shale and Marcellus Shale). Experimental reproducibility of USANS is further investigated for two wafers measured using various acquisition times. All samples show that fluctuations of the relative intensity generally decrease from the USANS Q-range (pore size from around 200 nm to 20 μm) to most of the SANS Q-range (pore size from around 5 nm to 700 nm), and peaks in the SANS large-Q region (for pores smaller than about 5 nm). There is a positive correlation between the spatial fluctuation of the relative SANS intensity and the scattering power of shales. In addition, the scattering intensity and its fluctuations is larger for the less mature shale cores. Shale is known to be highly heterogenous and the hypothesis of uniformity does not apply at sub-millimetre scale even for samples that appear homogeneous at visual inspection. This study presents an approach to minimise the variation through sample selection, data interpretation methodology and instrumental reproducibility tests. The best values of the microstructural spatial uniformity for the apparently homogeneous sections of a core (i.e., the SANS and USANS intensity variation) is less than ±10%.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Spatiotemporal mapping of mesoscopic liquid dynamics

The study of liquid dynamics at mesoscopic scales is still strewn with difficulty due to limitations in theory and experiment. Historically, significant attention has been given to the analysis of space-time correlation functions and their frequency-Fourier transforms at a few discrete wave numbers. The massive computing power afforded by modern high performance computing clusters and the advent of a wide-angle neutron spin-echo spectrometer, however, have unlocked a more intuitive and fruitful approach to this problem. Using molecular dynamics simulations, here we demonstrate the benefits of spatiotemporally mapping intermediate scattering functions on a dense grid of correlation times and wave numbers. Four model systems are investigated: a Lennard-Jones liquid, a coarse-grained bead-spring polymer, a molten sodium chloride, and a poly(ethylene oxide) melt. We show that the spatiotemporal mapping approach is particularly useful for elucidating the mesoscopic dynamics in these liquids, where several underlying mechanisms, such as molecular relaxations, hydrodynamic modes, and nonhydrodynamic excitations, are potentially at play. Therefore, compared to the traditional method, direct visualization of density space-time correlation functions on two-dimensional color maps permits appraisals of complicated dynamical behavior at mesoscales in a global manner. For example, the scaling relations between space and time for different types of molecular motions can be straightforwardly identified on these plots, without any model-dependent analysis. Additionally, we show how theoretical ideas regarding collective mesoscopic dynamics, such as the classical hydrodynamic theory, the convolution approximation, and a recently proposed phenomenological model, can be discussed in terms of the global features of spatiotemporal maps of intermediate scattering functions. The new perspective offered by the spatiotemporal mapping method should prove useful for the study of liquid dynamics in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Preparation for a Measurement of Charge Asymmetry in the Bethe-Heitler Process

We have prepared a measurement of the energy asymmetry in wide- and medium-angle electron/positron pair production off protons and heavy targets. This asymmetry is caused by the interference between the first- and second-order Born diagrams and the Compton scattering diagram. It directly probes aspects of QED, as well as providing a direct measurement of the real part of the Compton amplitude. It will be conducted at the HI??S facility at Duke University, using a 60 MeV photon beam. This dissertation serves as documentation of the preparation stage of the Bethe-Heitler experiment. The major was the recommissioning of the vertical drift chambers previously used in the Q-weak experiment at the Jefferson Lab. Cosmic test runs were conducted, drift time data were collected and efficiency plateaus were measured. We made modifications to the JLAB Hall A analyzer to suit the geometry and drift characteristics of these wire chambers. The analyzer was used for the reconstruction of the trajectories of cosmic ray test runs with the results confirmed by direct measurement of trigger geometry. Spatial and angular resolution is estimated to ~300?? and 0.17° respectively. Geant 4 simulations with generated Bethe-Heitler pairs satisfying theoretical differential cross sections. It was used to check detector acceptance, optimize apparatus layout, and estimate measurable energy asymmetry. The measurable asymmetries from electron/positron pairs with polar angles around between approximately 5° and 8°, azimuthal angles differing by 180°, and energy differing by approximately 9 MeV to 15 MeV are predicted to be above 10%. The kinematics of primary vertices are reconstructed using the data from wire chambers in the simulation. The energy resolution is determined to be better than 1MeV.

Chen, Haoyu↗
DOE OSTI2022

De novo design of protein homodimers containing tunable symmetric protein pockets

Function follows form in biology, and the binding of small molecules requires proteins with pockets that match the shape of the ligand. For design of binding to symmetric ligands, protein homo-oligomers with matching symmetry are advantageous as each protein subunit can make identical interactions with the ligand. Here, we describe a general approach to designing hyperstable C2 symmetric proteins with pockets of diverse size and shape. We first designed repeat proteins that sample a continuum of curvatures but have low helical rise, then docked these into C2 symmetric homodimers to generate an extensive range of C2 symmetric cavities. We used this approach to design thousands of C2 symmetric homodimers, and characterized 101 of them experimentally. Of these, the geometry of 31 were confirmed by small angle X-ray scattering and 2 were shown by crystallographic analyses to be in close agreement with the computational design models. These scaffolds provide a rich set of starting points for binding a wide range of C2 symmetric compounds.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Multiple experimental studies of pore structure and mineral grain sizes of the Woodford shale in southern Oklahoma, USA

Pore structure study is an important part of unconventional shale reservoir characterization, since the pore system provides the primary petroleum storage space and fluid flow pathways. Previous studies have suggested that the pore structure is related to the total organic carbon (TOC) content, mineral compositions, and the maturity of the organic matter (OM). However, few studies have focused on the mineral grains, the primary grains being deposited but before cementation, which are the building blocks of shale. Eight Woodford Shale outcrop samples from southern Oklahoma were chosen to study the effects of mineral grain size on the pore structure characterization, using multiple and complementary experimental approaches, including laser diffraction, mineralogy, TOC, pyrolysis, liquid immersion porosimetry, mercury intrusion porosimetry, gas physisorption, (ultra) small angle X-ray scattering, scanning electron microscopy, and spontaneous imbibition. The results from different experiments of eight samples show that the Woodford Shale has the mean mineral grain diameters at 3–6 μm, a wide range of porosity at 3–40% and pore diameters at 50–1,000 nm, and various pore connectivity. Grain size variation was probably caused by the sea-level fluctuation during its deposition, which affect the porosity, pore size distribution, and pore connectivity. With decreasing mineral grain sizes, the porosity tends to increase while the pore connectivity worsens. The results also indicate that OM and carbonates in this low-maturity Woodford Shale could block the pores and decrease the porosity. Coupling with the grain size analyses, the control of depositional environment on grain sizes and subsequent effects on pore structure is identified. The pore structure characteristics over a wide pore-diameter range provided by multiple experiments could improve the understanding of storage space and fluid flow in the Woodford Shale to further increase its petroleum production.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Neutron Scattering in Sodium-Ion Battery Research: Progress and Prospects

Sodium-ion batteries have attracted renewed interest in recent years and are widely studied as a complementary power source to Li-ion batteries for large-scale stationary energy storage and small electric vehicles. Compared with Li-ion batteries, Na-ion batteries offer several advantages, including elemental abundance, lower cost, improved safety, and better low-temperature performance. An in-depth understanding of Na-ion batteries across multiple length and time scales has further accelerated the rapid development of this technology. Among the various advanced characterization techniques used to study Na-ion batteries, neutron scattering has gained significant traction in recent years. It has become a powerful and versatile tool for probing structure, morphology, and sodium-ion dynamics over a wide range of length and time scales. In this article, we will briefly review the development of neutron scattering technology and highlight recent advances in applying neutron-based techniques—including neutron diffraction, total scattering, small-angle scattering, quasi-elastic/inelastic scattering, and neutron imaging—to Na-ion battery materials. We also provide perspectives on future technique developments, particularly in the realm of in situ and operando neutron scattering characterization, and discuss how these approaches could further enhance our understanding of Na-ion battery systems.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗
DOE OSTI2023

Constraints on the IBEX Ribbon’s Origin from Its Evolution over a Solar Cycle

Abstract In 2009, the Interstellar Boundary Explorer (IBEX) discovered a narrow “ribbon” of energetic neutral atom emissions across the sky with properties correlated with the solar wind latitudinal structure and the interstellar magnetic field draped around the heliosphere. It is widely believed that the ribbon is formed from the escape of heliospheric ENAs into the local interstellar medium and their eventual return as secondary ENAs. However, there is no consensus on the rate of pitch angle scattering of these PUIs before they become secondary ENAs. We test two opposing limits of scattering rates (“weak” versus “strong”) by solving a time-dependent model of the ribbon that evolves with the solar cycle, and we compare them to IBEX observations over 2009–2019. First, we find that both models qualitatively reproduce the evolution of IBEX fluxes for most of the data set, with a few exceptions, although the strong (or “spatial retention”) scattering model greatly underestimates the observed fluxes. Regardless, time dependence of fluxes cannot distinguish these models. Second, the ribbon’s geometric properties, i.e., its center and radius, are significantly different between the models. The spatial retention model reproduces the observed ribbon centers as a function of energy and time slightly better than the weak scattering model, and the spatial retention model reproduces the observed ribbon radius over energy and time almost perfectly, whereas the weak scattering model compares poorly. Our analysis favors the spatial retention mechanism as the source of the IBEX ribbon, but it requires modification to increase the flux of ENAs observed at 1 au.

Zirnstein, E. J. (ORCID:0000000172400618)↗
DOE OSTI2024

Reconstructing the reflectivity of liquid surfaces from grazing incidence X-ray off-specular scattering data

The capillary wave model of a liquid surface predicts both the X-ray specular reflection and the diffuse scattering around it. A quantitative method is presented to obtain the X-ray reflectivity (XRR) from a liquid surface through the diffuse scattering data around the specular reflection measured using a grazing incidence X-ray off-specular scattering (GIXOS) geometry at a fixed horizontal offset angle with respect to the plane of incidence. With this approach the entire Q z -dependent reflectivity profile can be obtained at a single, fixed incident angle. This permits a much faster acquisition of the profile than with conventional reflectometry, where the incident angle must be scanned point by point to obtain a Q z -dependent profile. The XRR derived from the GIXOS-measured diffuse scattering, referred to in this paper as pseudo-reflectivity, provides a larger Q z range compared with the reflectivity measured by conventional reflectometry. Transforming the GIXOS-measured diffuse scattering profile to pseudo-XRR opens up the GIXOS method to widely available specular XRR analysis software tools. Here the GIXOS-derived pseudo-XRR is compared with the XRR measured by specular reflectometry from two simple vapor–liquid interfaces at different surface tension, and from a hexadecyltrimethylammonium bromide monolayer on a water surface. For the simple liquids, excellent agreement (beyond 11 orders of magnitude in signal) is found between the two methods, supporting the approach of using GIXOS-measured diffuse scattering to derive reflectivities. Pseudo-XRR obtained at different horizontal offset angles with respect to the plane of incidence yields indistinguishable results, and this supports the robustness of the GIXOS-XRR approach. The pseudo-XRR method can be extended to soft thin films on a liquid surface, and criteria are established for the applicability of the approach.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Measurement of the angular dependence of the spontaneous Raman scattering in anisotropic crystalline materials using spherical samples: Potassium dihydrogen phosphate as a case example

A specialized experimental configuration was created to allow for more-accurate characterization of the spontaneous Raman scattering properties in anisotropic materials. This need stems from the challenges, arising from the complexity of light propagation, in obtaining accurate measurements of the angular dependence of the Raman scattering cross section in birefringent materials. The nonlinear optical material KH 2 PO 4 (KDP) is used as a model medium. Our report is motivated by the need to improve our understanding and management of transverse stimulated Raman scattering in KDP crystals and its deuterated analog, DKDP, typically used for frequency conversion and polarization control in large-aperture laser systems. Key to this experimental platform is the use of high-quality spherical samples that enable one to measure the Raman scattering cross section in a wide range of geometries using only a single sample. The effect of polarization rotation of both the pump light and the collected Raman signal must be carefully considered in data analysis and can give rise to artifacts, which can, in part, be mitigated by reducing the input and collection cone angles.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Comparison of improved TMD and CGC frameworks in forward quark dijet production

For studying small- x gluon saturation in forward dijet production in high-energy dilute-dense collisions, the improved TMD (ITMD) factorization formula was recently proposed. In the Color Glass Condensate (CGC) framework, it represents the leading term of an expansion in inverse powers of the hard scale. It contains the leading-twist TMD factorization formula relevant for small gluon’s transverse momentum k t , but also incorporates an all-order resummation of kinematical twists, resulting in a proper matching to high-energy factorization at large k t . In this paper, we evaluate the accuracy of the ITMD formula quantitatively, for the case of quark dijet production in high-energy proton-proton( p + p ) and proton-nucleus ( p + A ) collisions at LHC energies. We do so by comparing the quark-antiquark azimuthal angle Δ ϕ distribution to that obtained with the CGC formula. For a dijet with each quark momentum p t much larger than the target saturation scale, Q s , the ITMD formula is a good approximation to the CGC formula in a wide range of azimuthal angle. It becomes less accurate as the jet p t ’s are lowered, as expected, due to the presence of genuine higher-twists contributions in the CGC framework, which represent multi-body scattering effects absent in the ITMD formula. We find that, as the hard jet momenta are lowered, the accuracy of ITMD start by deteriorating at small angles, in the high-energy-factorization regime, while in the TMD regime near Δ ϕ = π , very low values of p t are needed to see differences between the CGC and the ITMD formula. In addition, the genuine twists corrections to ITMD become visible for higher values of p t in p + A collisions, compared to p + p collisions, signaling that they are enhanced by the target saturation scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Low-Energy Ion Scattering Intensities from Supported Nanoparticles: The Spherical Cap Model

Supported nanoparticles are of great importance to many technologies like fuel processing and chemical synthesis using catalysts and electrocatalysts, energy storage and generation using fuel cells and batteries, electrochemistry, magnetic information storage, and more. Low-energy ion scattering spectroscopy (LEIS) with noble gas ions like He+ is a powerful tool for the characterization of nanoparticles dispersed across flat support surfaces due to its ability to probe the elemental composition in the topmost atomic layer of a surface, providing quantitative information regarding the size and number density of nanoparticles. In this work, we present a derivation of the LEIS intensities expected from nanoparticles and the support material as a function of the average particle size, their number per unit area, and their contact angle with the support when modeled as spherical caps of the nanoparticle material dispersed over the surface of a flat support. The model assumes that the ion intensities are determined only by the physical blocking of linear ion trajectories and independent of the tilt angle of the local surface relative to the incident and scattered ion directions, an assumption we support by quantitative modeling of published data which tested tilt-angle effects. The model is a generalization to arbitrary contact angles of the hemispherical cap model, which assumes 90° contact angle and has been widely used to model spectroscopic signals in LEIS (and also in Auger and photoelectron spectroscopies) during nanoparticle growth. Here, this new model quantitatively reveals how LEIS signals are sensitive not only to the diameter and number density of the nanoparticle but also to their contact angle (or height/diameter ratio). With the use of additional data (e.g., from microscopy or adsorption microcalorimetry), the model presented here will enable more accurate determination of the average size, shape, and number density of supported nanoparticles based on LEIS intensity measurements.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Time-of-flight modulated intensity small-angle neutron scattering measurement of the self-diffusion constant of water

We report that the modulated intensity by zero effort small-angle neutron scattering (MI-SANS) technique is used to measure scattering with a high energy resolution on samples normally ill-suited for neutron resonance spin echo. The self-diffusion constant of water is measured over a q–t range of 0.01–0.2 Å -1 and 70–500 ps. In addition to demonstrating the methodology of using time-of-flight MI-SANS instruments to observe diffusion in liquids, the results support previous measurements on water performed with different methods. This polarized neutron technique simultaneously measures the intermediate scattering function for a wide range of time and length scales. Two radio frequency flippers were used in a spin-echo setup with a 100 kHz frequency difference in order to create a high-resolution time measurement. The results are compared with self-diffusion measurements made by other techniques and the general applicability of MI-SANS at a pulsed source is assessed.

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

Interpretation of wide-angle x-ray diffraction patterns from mesophase pitch-based carbon fibers – a simulation and experimental study

Carbon fiber is a critical material in a wide range of industries, where it is highly valued for its high specific strength/stiffness, excellent wear resistance, efficient electrical and thermal transport properties, chemical resistance, and low coefficient of thermal expansion. The properties of a specific carbon fiber are closely tied to its structural characteristics at all length scales. Here, in this work, we applied wide-angle x-ray diffraction to a set of heat-treated mesophase pitch-based carbon fibers, with the goal of elucidating the crystalline structures as a function of fiber orientation. To assist with analysis and interpretation of the experimental data, we employed diffraction pattern simulations using the scalar and vector forms of the Debye scattering equation to determine the influence of basal plane orientation, crystalline ordering (turbostratic-graphitic), and basal plane asymmetry on the diffraction patterns. The results presented here suggest that growth of the transverse crystallites in mesophase pitch-based carbon fiber is fixed until graphitization temperatures are reached. The work completed here provides a framework for the analysis of carbon fiber and other oriented carbon-based materials via diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Updating the BNB Flux Prediction at SBND

Precise, accurate neutrino flux predictions for neutrino beam experiments are crucial for physics results. Flux uncertainties contribute significantly to the total systematic uncertainties seen in modern accelerator neutrino measurements such as cross sections, oscillations, and BSM studies.. For over a decade, experiments utilizing Fermilab’s Booster Neutrino Beam (BNB) have relied on the 2009 MiniBooNE flux prediction. However, the high-statistics era of the Short-Baseline Neutrino (SBN) program, with both SBND and ICARUS now operating, demands a modernized flux model and framework. While SBND is using the MiniBooNE flux model for its Generation 1 analyses, including many upcoming cross section measurements, future work will be based on a new flux model. In this talk, the ongoing work towards this new model will be outlined, including a new simulation framework (G4BNB), a new evaluation of model parameters from hadron scattering data, and a new framework for evaluating systematic uncertainties (BNBFP). Additionally, expansions to the flux model to include BSM contributions from neutral mesons will be discussed, as well as the PRISM capabilities of SBND to observe a wide range of off axis angles of the neutrino beam.

Paton, Josephine [Fermilab]↗
DOE OSTI2026

Updating the BNB Flux Prediction at SBND

Precise, accurate neutrino flux predictions for neutrino beam experiments are crucial for physics results. Flux uncertainties contribute significantly to the total systematic uncertainties seen in modern accelerator neutrino measurements such as cross sections, oscillations, and BSM studies.. For over a decade, experiments utilizing Fermilab’s Booster Neutrino Beam (BNB) have relied on the 2009 MiniBooNE flux prediction. However, the high-statistics era of the Short-Baseline Neutrino (SBN) program, with both SBND and ICARUS now operating, demands a modernized flux model and framework. While SBND is using the MiniBooNE flux model for its Generation 1 analyses, including many upcoming cross section measurements, future work will be based on a new flux model. In this talk, the ongoing work towards this new model will be outlined, including a new simulation framework (G4BNB), a new evaluation of model parameters from hadron scattering data, and a new framework for evaluating systematic uncertainties (BNBFP). Additionally, expansions to the flux model to include BSM contributions from neutral mesons will be discussed, as well as the PRISM capabilities of SBND to observe a wide range of off axis angles of the neutrino beam.

Paton, Josephine [Fermilab]↗
DOE OSTI2025

Inclusive electron scattering in the resonance region off a hydrogen target with CLAS12

Inclusive electron scattering cross sections off a hydrogen target at a beam energy of 10.6 GeV have been measured with data collected from the CLAS12 spectrometer at Jefferson Laboratory. These first absolute cross sections from CLAS12 cover a wide kinematic area in invariant mass 𝑊 of the final state hadrons from the pion threshold up to 2.5 GeV for each bin in virtual photon four-momentum transfer squared 𝑄 2 from 2.55 to 10.4GeV 2 owing to the large scattering angle acceptance of the CLAS12 detector. Comparison of the cross sections with the resonant contributions computed from the CLAS results on the nucleon resonance electroexcitation amplitudes has demonstrated a promising opportunity to extend the information on their 𝑄 2 evolution up to 10 GeV 2 . Together these results from CLAS and CLAS12 offer good prospects for probing the nucleon parton distributions at large fractional parton momenta 𝑥 for 𝑊<2.5 GeV, while covering the range of distances where the transition from the strongly coupled to the perturbative regimes is expected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗