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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Simulating pitch angle scattering using an explicitly solvable energy-conserving algorithm

Particle distribution functions evolving under the Lorentz operator can be simulated with the Langevin equation for pitch angle scattering. This approach is frequently used in particle based Monte-Carlo simulations of plasma collisions, among others. However, most numerical treatments do not guarantee energy conservation, which may lead to unphysical artifacts such as numerical heating and spectra distortions. We present a novel structure-preserving numerical algorithm for the Langevin equation for pitch angle scattering. Similar to the well-known Boris algorithm, the proposed numerical scheme takes advantage of the structure-preserving properties of the Cayley transform when calculating the velocity-space rotations. The resulting algorithm is explicitly solvable, while preserving the norm of velocities down to machine precision. We demonstrate that the method has the same order of numerical convergence as the traditional stochastic Euler-Maruyama method.

Zhang, Xin↗
DOE OSTI2025

Information theory optimization of signals from small-angle scattering measurements

Small-angle X-ray scattering (SAXS) of particles in solution informs on the conformational states and assemblies of biological macromolecules (bioSAXS) outside of cryo- and solid-state conditions. In bioSAXS, the SAXS measurement under dilute conditions is resolution limited, and through an inverse Fourier transform, the measured SAXS intensities directly relate to the physical space occupied by the particles via the P (r)-distribution. Yet, this inverse transform of SAXS data has been historically cast as an ill-posed, ill-conditioned problem requiring an indirect approach. Here, we show that through the applications of matrix and information theories, the inverse transform of SAXS intensity data is a well-conditioned problem. The so-called ill-conditioning of the inverse problem is directly related to the Shannon number. By exploiting the oversampling enabled by modern detectors, a direct inverse Fourier transform of the SAXS data is possible, provided the recovered information does not exceed the Shannon number. The Shannon limit corresponds to the maximum number of significant singular values that can be recovered in a SAXS experiment, suggesting this relationship is a fundamental property of band-limited inverse integral transform problems. This correspondence reduces the complexity of the inverse problem to the Shannon limit and maximum dimension. We propose a hybrid scoring function using an information theory framework that assesses both the quality of the model-data fit as well as the quality of the recovered P (r)-distribution. The hybrid score utilizes the Akaike information criteria and Durbin-Watson statistic that considers parameter-model complexity, i.e., degrees of freedom, and the randomness of the model-data residuals. The described tests and findings extend the boundaries for bioSAXS by completing the information theory formalism initiated by Peter B. Moore to enable a quantitative measure of resolution in SAXS, robustly determine maximum dimension, and more precisely define the best parameter model appropriately representing the observed scattering data.

Rambo, Robert P. [Science and Technology Facilitie↗
DOE OSTI2025

Toward model-free temperature diagnostics of warm dense matter from multiple scattering angles

Warm dense matter plays an important role in astrophysical objects and technological applications, but the rigorous diagnostics of corresponding experiments is notoriously difficult. In this work, we present a model-free analysis of x-ray Thomson scattering (XRTS) measurements on isochorically heated graphite obtained at the Linac Coherent Light Source at multiple scattering angles. We demonstrate that the recent imaginary-time thermometry technique works for scattering data that have been measured in both forward and backward scattering geometry. This opens up the way toward a rigorous quantification of nonequilibrium effects in future experiments, where XRTS measurements are being obtained from multiple scattering angles from the same sample.

Equations of state↗
DOE OSTI2022

Relaxation dynamics of deformed polymer nanocomposites as revealed by small-angle scattering and rheology

Here, the relaxation dynamics of polystyrene (PS)/silica nanocomposites after a large step deformation are studied by a combination of small-angle scattering techniques and rheology. Small-angle X-ray scattering measurements and rheology show clear signatures of nanoparticle aggregation that enhances the mechanical properties of the polymer nanocomposites (PNCs) in the linear viscoelastic regime and during the initial phase of stress relaxation along with accelerated relaxation dynamics. Small-angle neutron scattering experiments under the zero-average-contrast condition reveal, however, smaller structural anisotropy in the PNCs than that in the neat polymer matrix, as well as accelerated anisotropy relaxation. In addition, the degrees of anisotropy reduction and relaxation dynamics acceleration increase with increasing nanoparticle loading. These results are in sharp contrast to the prevailing viewpoint of enhanced molecular deformation as the main mechanism for the mechanical enhancement in PNCs. Furthermore, the observed acceleration of stress relaxation and reduction in structural anisotropy point to two types of nonlinear effects in the relaxation dynamics of PNCs at large deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Desmearing small-angle scattering data by central moment expansions

This article proposes a robust method for desmearing 1D small-angle scattering (SAS) intensity profiles. Using the central-moment-expansion technique, smearing in SAS intensity profiles is achieved in a model-free manner, eliminating the need for presumptive input during the desmearing. This innovative approach enables data analysis of SAS data without the resolution being convoluted with the structural model, thereby facilitating faster implementation and performance of fitting functions directly from the scattering models.

42 ENGINEERING↗
DOE OSTI2020

Small Angle Scattering Data Analysis Assisted by Machine Learning Methods

Small angle scattering (SAS) is a widely used technique for characterizing structures of wide ranges of materials. For such wide ranges of applications of SAS, there exist a large number of ways to model the scattering data. While such analysis models are often available from various suites of SAS data analysis software packages, selecting the right model to start with poses a big challenge for beginners to SAS data analysis. Here, we present machine learning (ML) methods that can assist users by suggesting scattering models for data analysis. A series of one-dimensional scattering curves have been generated by using different models to train the algorithms. The performance of the ML method is studied for various types of ML algorithms, resolution of the dataset, and the number of the dataset. The degree of similarities among selected scattering models is presented in terms of the confusion matrix. The scattering model suggestions with prediction scores provide a list of scattering models that are likely to succeed. Therefore, if implemented with extensive libraries of scattering models, this method can speed up the data analysis workflow by reducing search spaces for appropriate scattering models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Desmearing small-angle scattering data by central moment expansions of instrument resolution

This study introduces an enhanced numerical technique tailored specifically for refining 1D small-angle scattering (SAS) intensity profiles affected by smearing. Our primary objective is to address the resolution blurring commonly encountered in SAS data, particularly in systems with clearly defined correlation peaks whose spread aligns with the width of the resolution function at corresponding Q positions. Unlike previous approaches that expanded the SAS intensity using central moment expansion, the new method focuses on expanding the resolution function itself, thus eliminating artificial oscillations observed in smeared spectra due to limitations inherent in our earlier algorithm. This method is straightforward to implement, computationally efficient and consistently performs well in numerical benchmarking. To illustrate its effectiveness, we present a case study of a lamellar phase characterized by distinct peaks in its small-angle neutron scattering intensities.

central moment expansions↗
DOE OSTI2025

Giant Undulations Driven by Pitch‐Angle Scattering of Time Domain Structures Modulated by Plasmapause Surface Wave

Abstract Plasmapause surface waves (PSWs) near the plasmapause boundary are regarded to be the magnetospheric source of ionospheric auroral giant undulations (GUs) located at the equatorward boundary of diffuse aurora. However, the observational evidence of wave‐particle interaction connecting PSWs and GUs is absent. In this letter, we demonstrate GUs are driven by pitch‐angle scattering of time domain structures modulated by the PSWs, based on the conjugated ionospheric and magnetospheric observations. Specifically, ionospheric GUs are lighted by the pitch‐angle scattering of <1 keV thermal electron and ions and energetic ions with energy up to dozens of keV near the plasmapause. Further, the total fluxes during one PSW period and energy of scattered electron and ions determine the size and luminosity of GUs. Our research provides observational evidence that PSWs cause periodic electron precipitation via modulating the time domain structures rather than the previously predicted chorus or electron cyclotron harmonic waves.

Zhou, Yi‐Jia [Weihai Institute for Interdisciplina↗
NASA NTRS1977

Measuring scatter angle from mirrors

Two instrumentation systems are used to measure scatter angle: intensity scatterometer makes small angle measurements on order of 10 arc-minutes; amplitude scatterometer, which uses interferometric principle, measures smaller angles on order of 10 arc-seconds. Both scatterometers use laser sources and can measure into ultraviolet (0.325 micron) wavelengths.

Source record↗
DOE OSTI2024

BioXTAS RAW 2 : new developments for a free open-source program for small-angle scattering data reduction and analysis

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; automated series ( e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares ( REGALS ); creation of electron-density reconstructions using electron density via solution scattering ( DENSS ); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Classifying and analyzing small-angle scattering data using weighted k nearest neighbors machine learning techniques

A consistent challenge for both new and expert practitioners of small-angle scattering (SAS) lies in determining how to analyze the data, given the limited information content of said data and the large number of models that can be employed. Machine learning (ML) methods are powerful tools for classifying data that have found diverse applications in many fields of science. Here, ML methods are applied to the problem of classifying SAS data for the most appropriate model to use for data analysis. The approach employed is built around the method of weighted k nearest neighbors (wKNN), and utilizes a subset of the models implemented in the SasView package (https://www.sasview.org/) for generating a well defined set of training and testing data. The prediction rate of the wKNN method implemented here using a subset of SasView models is reasonably good for many of the models, but has difficulty with others, notably those based on spherical structures. A novel expansion of the wKNN method was also developed, which uses Gaussian processes to produce local surrogate models for the classification, and this significantly improves the classification accuracy. Further, by integrating a stochastic gradient descent method during post-processing, it is possible to leverage the local surrogate model both to classify the SAS data with high accuracy and to predict the structural parameters that best describe the data. The linking of data classification and model fitting has the potential to facilitate the translation of measured data into results for both novice and expert practitioners of SAS.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Pitch angle scattering of energetic particles by oblique whistler waves

First order cyclotron or Landau resonant pitch angle scattering of electrons by oblique whistler waves propagating at large angles to the ambient field are found to be at least as large as that due to parallel propagating waves. Commonly observed precipitation of more than 40 keV electrons in association with ducted whistlers may thus be accompanied by substantial fluxes of lower energy (10 eV-40 keV) electrons precipitated by the nonducted components.

Inan, U. S.↗
DOE OSTI2026

Nanostructuring and Underscreening of Bisalt Electrolytes with Dual-Anion Effects: Insights from Small-Angle Scattering Prepeak Analysis

Using small-angle neutron scattering, we studied the nanostructure of a prototypical D(H)-bonded network electrolyte, alkaline sodium aluminate bisalt, at concentrations up to solute volume fraction of ~0.5. Analysis of the structure factor prepeak at 0.1 < Q < 1.0 Å-1 showed that its evolution is associated with nanoscopic species distribution in water-anion network., with differences in characteristic distance d between OD- and Al(OD)4- anions related to their distinct sizes and interactions. When the solute volume fraction approached 0.5, a common/maximum value of ~4.5 Å was found for the correlation length ? that characterizes the electrostatic force in concentrated electrolyte solution before precipitation occurred. This implies that the solutions’ morphology and behavior at high concentrations may be governed by geometric factors, rather than the chemistry of the specific anion. Furthermore, the scaling of ? with concentration yielded an exponent of 1.25(1), suggesting that ? is limited to a few Å. By combining the current observations of structural heterogeneity at the nanoscale, with dynamic heterogeneity at the microscopic scale from our previous quasi-elastic neutron scattering study, we have established a structural origin of local “caging” and restricted structural relaxation processes. These local solvent-solute interactions not only control dynamics heterogeneity in concentrated electrolytes but also are responsible for crystallization processes in industrial setting, such as aluminum production and radioactive waste treatment.

Wang, Hsiu-Wen↗
NASA NTRS1975

Mirroring in the Fokker-Planck coefficient for cosmic-ray pitch-angle scattering in homogeneous magnetic turbulence

The Fokker-Planck coefficient for pitch-angle scattering, appropriate for cosmic rays in homogeneous stationary magnetic turbulence is computed without making any specific assumptions concerning the statistical symmetries of the random field. The Fokker-Planck coefficient obtained can be used to compute the parallel diffusion coefficient for high-energy cosmic rays propagating in the presence of strong turbulence, or for low-energy cosmic rays in the presence of weak turbulence. Because of the generality of magnetic turbulence allowed for in the analysis, special interplanetary magnetic field features, such as discontinuities or particular wave modes, can be included rigorously.

Goldstein, M. L.↗
DOE OSTI2025

Simulation and analysis of small angle scattering (SAS) patterns of Ni-based superalloy microstructures generated by a phase-field model

This paper investigates the relationship between microstructural features and small-angle scattering (SAS) patterns in Ni-based superalloys using a combined phase-field and SAS simulation approach coupled with microstructure analyses. The simulated SAS patterns accurately capture key experimental observations previously reported in the literature, including the time-dependent transition from circular to square-shaped precipitates and the development of anisotropic SAS patterns. Importantly, our analysis reveals the correlations between characteristic length scales extracted from SAS profiles and microstructural descriptors, such as precipitate size and inter-precipitate distance. These findings provide a comprehensive understanding of the link between SAS profiles and microstructure evolution in Ni-based superalloys, offering valuable insights for materials characterization and design.

Microstructure↗
DOE OSTI2023

(U) Average Scattering Angle Cosine Sensitivities

The Evaluated Nuclear Data File (ENDF) provides covariances of the average scattering angle cosine $\overline{μ}$ for 117 nuclides, and the NJOY nuclear data processing code can process these covariances. To propagate them to the uncertainty of a response due to uncertainties in $\overline{μ}$ requires sensitivities of the response with respect to $\overline{μ}$. This report uses NJOY’s definition of $\overline{μ}$ and derives a relationship between the sensitivity of a response to $\overline{μ}$ and the sensitivity of the response to the anisotropic P 1 elastic scattering cross section. This relationship has been implemented in the multigroup neutron sensitivity code SENSMG, which relies on the discrete ordinates code PARTISN for the neutron transport calculations. Kodeli has also calculated sensitivities with respect to $\overline{μ}$ and associated uncertainties. However, the formal derivation of this paper shows that the definition of the sensitivity with respect to $\overline{μ}$ is ambiguous because there are multiple ways to change $\overline{μ}$ by changing scattering cross sections. Here we derive two such ways. Both are implemented in SENSMG. This report is organized as follows. Section II discusses $\overline{μ}$ and its significance. Section III presents the equations used for the sensitivity of a response with respect to $\overline{μ}$, and Section IV discusses how to compute these sensitivities with SENSMG and MCNP6.3. Section V is a fast-spectrum test problem, and Sec. VI is a thermal-spectrum problem. Section VII is a summary. The example problem inputs are listed in the appendix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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↗