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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 OSTI2025

Greedy emulators for nuclear two-body scattering

Applications of reduced basis method emulators are increasing in low-energy nuclear physics because they enable fast and accurate sampling of high-fidelity calculations, enabling robust uncertainty quantification. Here, in this paper, we develop, implement, and test two model-driven emulators based on the (Petrov-)Galerkin projection using the prototypical test case of two-body scattering with the Minnesota potential and a more realistic local chiral potential. The high-fidelity scattering equations are solved with the matrix Numerov method, a reformulation of the popular Numerov recurrence relation for solving special second-order differential equations as a linear system of coupled equations. A novel error estimator based on reduced-space residuals is applied to an active learning approach (a greedy algorithm) to choosing training samples (“snapshots”) for the emulator and contrasted with a proper orthogonal decomposition (POD) approach. Both approaches allow for computationally efficient offline-online decompositions, but the greedy approach requires many fewer snapshot calculations. These developments set the groundwork for emulating scattering observables based on chiral nucleon-nucleon and three-nucleon interactions and optical models, where computational speed-ups are necessary for Bayesian uncertainty quantification. Our emulators and error estimators are widely applicable to linear systems.

Bayesian methods↗
DOE OSTI2025

Assessment of diagenesis in archaeological human second metacarpal bones using the intensity of the small angle X-ray scattering D -period peak

Bone consists mainly of carbonated apatite (cAp) nanoplatelets embedded in a matrix of collagen fibrils. Earlier, high-energy small angle X-ray scattering (SAXS) studies of archaeological adult human second metacarpal bones (mc2) found collagen D-period peaks with high-intensity I D in specimens in which microcomputed tomography (microCT) showed little diagenesis and I D ~ 0 for specimens where microCT revealed severe diagenesis (Park et al. 2022 Int. J. Osteoarchaeol. 32, 170–181 (doi:10.1002/oa.3053); Stock et al. 2022 Int. J. Osteoarchaeol. 32, 120–131 (doi:10.1002/oa.3049)). Here, the present paper uses SAXS at beamline 1-ID, Advanced Photon Source, Argonne National Laboratory and other techniques to study a set of 10 mc2 from an early Medieval cemetery at Greding, Germany. We hypothesized that non-invasive measurement of I D would provide an accurate and rapid (approx. 6 min/specimen) assessment of diagenesis in archaeological mc2. Results of Raman spectroscopy, laboratory microCT and backscattered electron, reflected light and polarized transmitted light microscopies confirmed the SAXS determinations, but lattice parameter values from X-ray diffraction were uncorrelated with I D value. Age-at-death estimates placed the 10 mc2 in three age categories (young adult, middle adult, old adult): lattice parameters from X-ray diffraction were uncorrelated with age at death. Cross-sectional bone area fraction from microCT dropped noticeably for the older age cohort.

Raman spectroscopy↗
DOE OSTI2025

Interface Evolutionand Long-Term Performance of NegativeCarbon Fiber Structural Electrodes

Abstract Laminated structural batteries present a transformative solution to reducing weight constraints in electric vehicles. These structural batteries are based on a multifunctional material that incorporates an energy storage function within a carbon fiber-reinforced polymer. Despite the potential of this technology, the intricate morphology of fiber–matrix or electrode–electrolyte interfaces and the impact of long-term cycling at low current rates (C-rates) on these interfaces remain insufficiently understood. This study addresses these critical knowledge gaps by examining the influence of matrix composition on the long-term electrochemical performance of structural battery electrodes and exploring advanced techniques to investigate carbon fiber–matrix interfaces. Localized imaging and X-ray scattering techniques were used to characterize morphological changes at the electrode–electrolyte interfaces by analyzing negative structural electrodes. The findings revealed that the matrix composition influences long-term electrochemical behavior and fiber–matrix interface formation. While the intrinsic properties of carbon fibers largely remain unaffected by long-term cycling, cycling promotes debonding at fiber–matrix interfaces. Nonetheless, residual regions of adhesion persist, underscoring the potential for preserving multifunctionality even under prolonged cycling conditions. These insights advance the understanding of interface dynamics, which is critical for optimizing structural battery technologies.

Chemistry↗
DOE OSTI2025

2-loop scattering on superstring and supermembrane in flat space

We consider the S-matrix of transverse scalar excitations on an infinite D = 10 GS superstring and D = 11 supermembrane in flat target space. We compute the 4-particle scattering amplitude in the 2-loop approximation and demonstrate that, like in the Nambu string case, the D = 10 GS string S-matrix does not contain non-trivial 2d UV divergences (UV pole not accompanied by terms with logarithms of momenta is an artifact of dimensional regularization). This is consistent with underlying integrability of this model which is maintaining by adding appropriate local counterterms. In the supermembrane case there are no 1-loop divergences but we find a genuine 2-loop UV pole. This demonstrates non-finiteness of the world-volume S-matrix of the M2 brane theory.

AdS-CFT Correspondence↗
DOE OSTI2024

Probabilistic neural networks for improved analyses with phenomenological R -matrix

Here we present a method for measurement analyses based on probabilistic deep neural networks that provide several advantages over conventional analyses with phenomenological models. These include predicting physical quantities directly from data, the rapid generation of statistically robust uncertainties, and the ability to bypass some parameters that may induce ambiguities and complications in data analysis. As deep learning methods make predictions through “black boxes,” the uncertainty quantification is typically challenging. We use a probabilistic framework that provides thorough uncertainty quantification and is straightforward to follow in practice. With the network architecture based on the Transformer, we demonstrate the current method for predicting nuclear resonance parameters from scattering data using the phenomenological R-matrix model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Native Architecture of Wheat Straw Cell Walls: A Unified Model from X-ray Scattering and Solid-State NMR

Plant secondary cell walls constitute the dominant reservoir of renewable biomass, comprising tightly packed cellulose, hemicellulose, and lignin at the nanoscale. Recent advances in solid-state NMR spectroscopy and the availability of small-angle X-ray scattering for biomass characterization have led to an accumulation of experimental data on cell wall organization, yet no explicit structure model has simultaneously satisfied both Xray and NMR observations. Using wheat straw as a model system, we propose a structural framework consistent with current knowledge of cellulose biosynthesis, X-ray scattering data, and one- and two-dimensional 13 C solid-state NMR spectra. In this model, 18-chain elementary fibrils align in parallel and populate the cross-section at random. Arabinose-substituted xylan shows no conformational dependence for cellulose-binding in wheat, and only a minor fraction of 2-fold xylan appears in close proximity to cellulose, unlike in Arabidopsis, where xylan is more tightly attached to the cellulose surface. While NMR data cannot unambiguously resolve the internal arrangement of the 18 glucan chains, X-ray scattering profiles uniquely constrain the fibril size and exclude the possibility of tight bundling in the intact walls. The specific interaction between the matrix polymers and the cellulose elementary fibrils must be reconsidered in light of the small interfibril spaces, which bring the matrix components into spatial proximity with cellulose even in the absence of attractive interactions. These findings provide fundamental molecular-level insight into cellulose fibril architecture and matrix−polymer interactions, resolving longstanding discrepancies between spectroscopic and scattering data and advancing our understanding of biopolymer assembly into structurally and functionally versatile lignocellulosic biomaterials.

Carbohydrates↗
DOE OSTI2025

Unravelling the origins of shale nanoporosity using small-angle neutron scattering (SANS)

Hydrocarbon production from tight rocks is constrained by slow diffusion within the shale matrix, limited by small pore sizes and low permeability. The nanopore proportion and size distribution significantly influence matrix permeability, a key property for optimizing hydrocarbon recovery and supporting hydrogen production while minimizing environmental impacts. Small-angle neutron scattering (SANS) has been an important tool for exploring the characteristics and structure of shale nanopores. This study used SANS to analyze nanoporosity and pore size distribution (<100 nm) in tight rocks with varying compositions to determine the influence of rock heterogeneity on SANS measurements. Results showed that nanoporosity correlates with clay content, with the highest clay-rich shale (52.48 wt% clay) exhibiting 8.8 % nanoporosity. SANS also revealed more nanopores than traditional nitrogen adsorption measurements, affirming its ability to reflect bulk mineralogy and upholding the relevance of experimental findings using this technique to optimize field operational approaches.

03 NATURAL GAS↗
DOE OSTI2024

Rearrangement collision theory of phonon-driven exciton dissociation

Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications. Dyson's S-matrix formalism provides a framework for computing scattering rates between quasiparticle states derived from the same underlying Hamiltonian, often reducing to familiar Fermi's “golden rule” like expressions at first order. By presenting a rigorous formalism for multichannel scattering, we extend this approach to describe scattering between composite quasiparticles and, in particular, the process of exciton dissociation mediated by the electron-phonon interaction. Subsequently, we derive rigorous expressions for the exciton dissociation rate, a key quantity of interest in optoelectronic materials, which enforce correct energy conservation and may be readily used in ab initio calculations. We apply our formalism to a three-dimensional model system to compare temperature-dependent exciton rates obtained for different scattering channels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Summary of light-element evaluation work: nuclear data uncertainty quantification

Hale & Paris (T-2) have evaluated the 15 N system to provide nuclear cross section and covariance information for nuclear data uncertainty quantification. This memo gives a brief discussion of the R-matrix method used to generate this nuclear scattering and reaction data in the ENDF-6 format.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Developments in Performance and Portability of BlockGen

For more than a decade Monte Carlo event generators with the current matrix element algorithms have been used for generating hard scattering events on CPU platforms, with excellent flexibility and good efficiency. While the HL-LHC is approaching and precision requirements are becoming more demanding, many studies have been made to solve the bottleneck in the current Monte Carlo event generator tool chains. The novel BlockGen family of fast matrix element algorithms shown in this report, is one of the new developments that are more suitable for GPU acceleration. We report the development experience of porting BlockGen using Kokkos. Moreover, we discuss the performance of the Kokkos version in comparison with the dedicated GPU version in CUDA.

Bothmann, E. [Gottingen U.]↗
DOE OSTI2024

X-ray scattering based scanning tomography for imaging and structural characterization of cellulose in plants

X-ray and neutron scattering have long been used for structural characterization of cellulose in plants. Due to averaging over the illuminated sample volume, these measurements traditionally overlooked the compositional and morphological heterogeneity within the sample. Here, a scanning tomographic imaging method is described, using contrast derived from the X-ray scattering intensity, for virtually sectioning the sample to reveal its internal structure at a resolution of a few micrometres. This method provides a means for retrieving the local scattering signal that corresponds to any voxel within the virtual section, enabling characterization of the local structure using traditional data-analysis methods. This is accomplished through tomographic reconstruction of the spatial distribution of a handful of mathematical components identified by non-negative matrix factorization from the large dataset of X-ray scattering intensity. Joint analysis of multiple datasets, to find similarity between voxels by clustering of the decomposed data, could help elucidate systematic differences between samples, such as those expected from genetic modifications, chemical treatments or fungal decay. The spatial distribution of the microfibril angle can also be analyzed, based on the tomographically reconstructed scattering intensity as a function of the azimuthal angle.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Entanglement suppression for $ΩΩ$ scattering

We study entanglement suppression in $s$-wave $ΩΩ$ scattering, where each baryon has spin $3/2$. By treating the $S$-matrix as a quantum operator acting on the spin states, we quantify its ability to generate entanglement and identify the conditions on the phase shifts of the spin channels that minimize entanglement generation in the system. In $ΩΩ$ scattering, only antisymmetric spin channels are allowed due to Fermi-Dirac statistics. Applying the entanglement-suppression framework to $ΩΩ$ scattering, we find two solutions for the phase shifts: one leading to a spin SU(4) symmetry and the other to a nonrelativistic conformal symmetry. We show that the solution associated with the nonrelativistic conformal symmetry originates from the specific structure of the Clebsch-Gordan coefficients in the $3/2 \otimes 3/2$ system.

Sone, Katsuyoshi [Tokyo Metropolitan U.] (ORCID:00↗
DOE OSTI2026

Unveiling the sea: universality of the transverse momentum dependent quark distributions at small x

Within the Colour Glass Condensate effective theory, we demonstrate that back-to-back dijet correlations in dilute-dense collisions involving a small-quark from the nuclear target can be factorised in terms of universal transverse momentum dependent distributions (TMDs) for the sea quarks. Two building blocks are needed to construct all these TMDs at the operator level: the sea quark TMD operator which appears in semi-inclusive Deep-Inelastic Scattering (SIDIS) or in the Drell-Yan process and the elastic-matrix for a quark-antiquark dipole. Compared to SIDIS, the saturation effects are stronger for dijet production in forward proton-nucleus collisions, due to additional scattering in the initial and final state, effectively resulting in a larger value for the nuclear saturation momentum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Development of alpha cluster structure in nuclei of the same mass number

The resonant 14 N+α particle scattering was studied in the 18 F excitation region from 6.5 to 9 MeV at Astana cyclotron using the TTIK approach. The excitation functions for the elastic 14 N+α scattering were analyzed in the framework of R-matrix approach. The observed strong alpha cluster structure in 18 F is compared with that in 18 O.

Nurmukhanbetova, Aliya↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Mg vacancy and impurity-limited MgO single crystal thermal conductivity

Magnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivity may be sensitive to impurity and defects, yet this influence is still uncertain. Here, in this study, the impact of the common impurities, i.e., Al, Ca, Ti, V, Fe, Si, B, Nb, Zr, Na, and K, as well as Mg and O vacancies on phonon scattering and thermal conductivity of MgO is studied using a fully first-principles T-matrix framework. It is found that B, Nb, and Zr impurities, along with Mg vacancies, lead to exceptionally strong reductions in thermal conductivity. By contrast, O vacancies and other impurities have modest to minimal impacts. Leveraging the T-matrix results, we reassess the perturbative, mass-only formalism whose use is pervasive in the literature and show that neglecting bond disorder does not necessarily lead to underestimation: for all transition-metal impurities studied, bond perturbations partially cancel mass disorder, causing the traditional perturbative model to overestimate scattering. We propose a simple modified perturbative expression that incorporates both mass and bond disorder and closely reproduces the T-matrix trends. Our predicted low-temperature trends by including phonon-impurity and phonon-boundary scattering match reasonably well with experiments. This work provides an in-depth study of impurity- and vacancy-limited thermal conductivity of MgO and suggests that reported “high-purity” MgO values have likely not yet reached the intrinsic upper limit, which may be substantially higher.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Symmetrizing relativistic three-body partial wave amplitudes

S matrix principles and symmetries impose constraints on three-particle scattering amplitudes, which can be formulated as a class of integral equations for their partial wave projections. However, these amplitudes are typically expressed in an asymmetric basis, where one of the initial and final state particles is singled out, and all quantum numbers are defined relative to this spectator. In this work, we show how to construct symmetric partial wave amplitudes, which have been symmetrized over all possible spectator combinations, using their asymmetric counterparts and sets of recoupling coefficients. We derive these recoupling coefficients for arbitrary angular momentum and isospin for arbitrary systems of spinless particles with SU(2) flavor symmetry. We propose a simple intensity observable suitable for visualizing the structure of three-body dynamics in Dalitz distributions. Finally, we provide some numerical examples of Dalitz distributions relevant for future lattice QCD calculations of 3⁢𝜋 systems and provide numerical evidence that the symmetrization procedure is consistent with expected symmetries of Dalitz plots.

Lattice QCD↗
DOE OSTI2024

Timelike meson form factors beyond the elastic region from lattice QCD

We present a calculation of the vector-isovector timelike form factors of the pion and the kaon using lattice quantum chromodynamics. We calculate two-point correlation functions with m π ∼ 280 MeV , extracting both the finite-volume spectrum and matrix elements for these states created from the vacuum by a vector current. After determining the coupled-channel π π , K K ¯ scattering amplitudes, we perform the necessary correction for the significant finite-volume effects present in the current matrix elements, leading to the timelike form factors. We find these to be dominated by the presence of the ρ resonance, and we extract its decay constant by an analytic continuation of the amplitudes to the resonance pole. In addition, the spacelike pion form factor is determined on the same lattice configurations, and a dispersive parametrization is used to simultaneously describe the spacelike and elastic timelike regions. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗