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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Highly Crystalline and Porous Borocarbonitrides as Metal‐Free Catalysts for Boosted N‐Heterocycle Dehydrogenation

Safe and efficient hydrogen storage is pivotal for enabling a clean hydrogen economy. Liquid organic hydrogen carriers (LOHCs) offer a practical solution, but their deployment is hindered by the lack of highly active and economical dehydrogenation catalysts. In this work, we report a metal‐free catalyst design that overcomes the long‐standing trade‐off between crystallinity and surface area in two‐dimensional frameworks for highly efficient dehydrogenation of LOHCs. A flux‐assisted reconstruction strategy transforms amorphous borocarbonitrides (AM‐BCN) into highly crystalline, defect‐rich BCN nanosheets (C‐BCN) with large surface area and accessible porosity, as confirmed by complementary spectroscopic, x‐ray, and neutron analyses. C‐BCN catalyzes the acceptor‐less dehydrogenation of aza‐fused LOHCs with quantitative hydrogen release under mild conditions, outperforming AM‐BCN and previously reported metal‐free scaffolds. Mechanistic insights from x‐ray, neutron scattering, and theoretical calculations identify open C‐B‐N and N‐B‐N defect motifs as the primary active sites. This work establishes a generalizable strategy to engineer crystalline, porous, defect‐rich two‐dimensional lattices and demonstrates a highly active metal‐free platform for LOHC dehydrogenation with high‐purity H 2 generation.

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

Unique Conductivity Behavior in Water-In-Salt Electrolytes Driven by Ion Clusters

Understanding and predicting ion transport in aqueous electrolytes are crucial for advanced energy storage and biophysics, and many emergent technologies yet remain elusive. Herein, we introduce a unified framework to quantitatively describe and predict electrolyte conductivity that shifts from conventional molar concentration-based metrics to a volume fraction-based approach. Through analyzing a variety of electrolyte solutions via this perspective, we observe a universal conductivity peak at a 37% volume fraction. Small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations reveal that nanometer-scale ion clusters drive this general behavior. Moreover, key geometric features of the ion transport pathwayssuch as pore size, tortuosity, and connectivityfollow a consistent dependence with respect to the volume fraction, reinforcing the argument for the universal conductivity trend. This paradigm shift opens new avenues for designing high-performance electrolytes and provides transformative insights for advancing studies in many fields, wherein molecular aggregates dictate transport properties.

Nguyen, Huong T. D.↗
DOE OSTI2014

Electromagnetic nonlinear gyrokinetics with polarization drift

A set of new nonlinear electromagnetic gyrokinetic Vlasov equation with polarization drift and gyrokinetic Maxwell equations is systematically derived by using the Lie-transform perturbation method in toroidal geometry. For the first time, we recover the drift-kinetic expression for parallel acceleration [R. M. Kulsrud, in Basic Plasma Physics, edited by A. A. Galeev and R. N. Sudan (North-Holland, Amsterdam, 1983)] from the nonlinear gyrokinetic equations, thereby bridging a gap between the two formulations. This formalism should be useful in addressing nonlinear ion Compton scattering of intermediate-mode-number toroidal Alfvén eigenmodes for which the polarization current nonlinearity [T. S. Hahm and L. Chen, Phys. Rev. Lett. 74, 266 (1995)] and the usual finite Larmor radius effects should compete.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

pyDiSCaMB : enabling the use of multipolar scattering factors in Phenix

Multipolar scattering models, such as the transferable aspherical atom model, account for atomic chemical interactions and provide a more accurate representation of experimental data. However, the simpler independent atom model (IAM), which assumes non-interacting atoms, is the only model available in the most widely used macromolecular refinement programs. This is primarily because IAM offers a hard-to-beat combination of computational efficiency and modelling power at typical macromolecular resolutions. By contrast, more accurate multipolar modelling has historically been limited due to its computational cost and the absence of an interface between software capable of calculating structure factors and gradients based on multipolar models and software designed for macromolecular refinement. This work introduces pyDiSCaMB , a Python software package designed to integrate between the computational crystallography toolbox ( cctbx ) and the quantum crystallography library DiSCaMB ( Densities in Structural Chemistry and Molecular Biology ), thus enabling multipolar scattering models in Phenix 's toolkit. The implementation, features and capabilities of pyDiSCaMB are presented, the runtimes for the calculation of structure factor and target gradients with respect to atomic parameters are explored, and Fourier images of electrostatic potential, electron density and deformation maps are computed as illustrative examples. The pyDiSCaMB library will make multipolar modelling widely available to the structural biology community, potentially transforming refinement and model-building for both crystallography and cryogenic electron microscopy (cryoEM).

MATTS data bank↗
DOE OSTI2015

Atomic substitution effects on the structural and vibrational properties of Ni{sub x}Pb{sub 1-x}TiO{sub 3}: X-ray diffraction and Raman scattering investigations

The effects of the atomic substitution of Pb by Ni in the PbTiO{sub 3} ferroelectric perovskite on the vibrational and structural properties was studied using x-ray diffraction and Raman scattering. It was observed that for Ni concentrations between 0.0 and 0.4, there is the formation of a solid solution with reduction of the Raman wavenumber of the E(TO1) soft mode and the tetragonallity factor, which influence directly the temperature of the tetragonal ferroelectric to cubic paraelectric phase transition, the Curie temperature. For concentrations greater than 0.4, it is observed the formation of a PbTiO{sub 3} and NiTiO{sub 3} composite, denounced by the recovering of the both, tetragonallity factor and the E(TO1) soft mode wavenumber. The values of the Curie temperatures were estimated by the Raman scattering measurements for temperatures ranging from 300 to 950 K.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Institute for Quantum Matter

The mission of the Institute for Quantum Matter (IQM) Energy Frontier Research Center was to discover and understand emergent properties in material systems with the potential for transformative impacts on energy and information technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Searching for topological Fermi arcs via quasiparticle interference on a type-II Weyl semimetal MoTe2

Abstract Weyl semimetals display a novel topological phase of matter where the Weyl nodes emerge in pairs of opposite chirality and can be seen as either a source or a sink of Berry curvature. The exotic effects in Weyl semimetals, such as surface Fermi arcs and the chiral anomaly, make them a new playground for exploring novel functionalities. Further exploiting their potential applications requires clear understanding of their topological electronic properties. Here we report a Fourier transform scanning tunneling spectroscopy (FT-STS) study on a type-II Weyl semimetal candidate MoTe 2 whose Weyl points are predicated to be located above Fermi level. Although its electronic structure below the Fermi level has been identified by angle resolved photo emission spectroscopy, by comparing our experimental data with first-principles calculations, we are able to identify the origins of multiple scattering channels both below and above Fermi level. Our calculations also show the existence of both trivial and topological arc-like states above the Fermi energy. In the FT-STS experiments, we have observed strong signals from intra-arc scatterings as well as from the scattering between the arc-like surface states and the projected bulk states. A detailed comparison between our experimental observations and calculated results reveals the trivial and non-trivial scattering channels are difficult to distinguish in this compound. Interestingly, we find that the broken inversion symmetry changes the terminating states on the two inequivalent surfaces, which in turn changes the relative strength of the scattering channels observed in the FT-STS images on the two surfaces.

Iaia, Davide↗
NASA NTRS2016

Physical State and Distribution of Materials at the Surface of Pluto from New Horizons LEISA Imaging Spectrometer

From Earth based observations Pluto is known to be the host of N2, CH4 and CO ices and also a dark red material. Very limited spatial distribution information is available from rotational visible and near-infrared spectral curves obtained from hemispheric measurements. In July 2015 the New Horizons spacecraft reached Pluto and its satellite system and recorded a large set of data. The LEISA spectro-imager of the RALPH instruments are dedicated to the study of the composition and physical state of the materials composing the surface. In this paper we report a study of the distribution and physical state of the ices and non-ice materials on Pluto's illuminated surface and their mode and degree of mixing. Principal Component analysis as well as various specific spectral indicators and correlation plots are used on the first set of 2 high resolution spectro-images from the LEISA instrument covering the whole illuminated face of Pluto at the time of the New Horizons encounter. Qualitative distribution maps have been obtained for the 4 main condensed molecules, N2, CH4, CO, H2O as well as for the visible-dark red material. Based on specific spectral indicators, using either the strength or the position of absorption bands, these 4 molecules are found to indicate the presence of 3 different types of ices: N2-rich:CH4:CO ices, CH4-rich(:CO:N2?) ices and H2O ice. The mixing lines between these ices and with the dark red material are studied using scatter plots between the various spectral indicators. CH4 is mixed at the molecular level with N2, most probably also with CO, thus forming a ternary molecular mixture that follows its phase diagram with low solubility limits. The occurrence of a N2-rich - CH4-rich ices mixing line associated with a progressive decrease of the CO/CH4 ratio tells us that a fractionation sublimation sequence transforms one type of ice to the other forming either a N2-rich - CH4-rich binary mixture at the surface or an upper CH4-rich ice crust that may hide the N2-rich ice below. The strong CH4-rich - H2O mixing line witnesses the subsequent sublimation of the CH4-rich ice lag left behind by the N2:CO sublimation (N spring-summer), or a direct condensation of CH4 ice on the cold H2O ice (S autumn). The weak mixing line between CH4-containing ices and the dark red material and the very sharp spatial transitions between these ices and this non-volatile material are probably due to thermal incompatibility. Finally the occurrence of a H2O ice - red material mixing line advocates for a spatial mixing of the red material covering H2O ice, with possibly a small amount intimately mixed in water ice. From this analysis of the different materials distribution and their relative mixing lines, H2O ice appears to be the substratum on which other ices condense or non-volatile organic material is deposited from the atmosphere. N2-rich ices seem to evolve to CH4-dominated ices, possibly still containing traces of CO and N2, as N2 and CO sublimate away. The spatial distribution of these materials is very complex. The high spatial definition of all these composition maps, as well as those at even higher resolution that will be soon available, will allow us to compare them with Pluto's geologic features observed by LORRI panchromatic and MVIC multispectral imagers to better understand the geophysical processes in action at the surface of this astonishingly active frozen world.

Schmitt, B.↗
DOE OSTI2022

Synchrotron X-ray based particle image velocimetry to measure multiphase streamflow and densitometry

Synchrotron-based radiation techniques are increasingly used in the field of flow condition measurements. As a complicated multiphase flow, cavitation has been investigated in a wide variety of industrial fields, to prevent damages on spillways at large dams or intensify the bacteria eradication rate during water treatments. To control the detrimental effects of cavitating flows, the dynamics of and mechanisms affecting cavitation development shall be visualized and identified in real-time. Due to the large reflection and scattering effects of multiphase flow, standard visible-light imaging technologies cannot penetrate vapor bubbles and provide extremely limited information. In this study, the synchrotron source emitted high-flux X-ray pulses are used to capture flow motion and visualize internal structures with sufficiently high spatial and temporal resolutions. The image processing procedures on raw x-ray images are developed using 2D Fourier transform (FT) and wavelet transform (WT) to implement the contrast enhancement and de-noising. Through the edge detection algorithm, tracking either seeded particles or phase interfaces inside the opaque multiphase flow can be achieved to perform the particle image velocimetry. Further, with decomposing particle-only and particle-eliminated subplots from the X-ray phase-contrast image, the time-resolved velocity and void fraction fields are obtained simultaneously, paving a way for further flow condition analysis such as densitometry.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Highly orientated growth and characterization of La{sub 0.7}Sr{sub 0.3}MnO{sub 3} thin films with different orientations on SrTiO{sub 3} substrates by chemical solution deposition method

La{sub 0.7}Sr{sub 0.3}MnO{sub 3} (LSMO) thin films were successfully prepared on (100), (110), and (111) oriented SrTiO{sub 3} substrates by chemical solution deposition method. The structural, magnetic, and magnetotransport properties were systematically studied. X-ray diffraction θ-2θ and ϕ-scan measurements results show that all the films have perfect crystalline orientation and in-plane alignment. Both the Curie temperature and metal-insulator transition temperature are almost the same for all the three orientations, about 339 K. The magnetoresistance value (MR value, defined as (R{sub M} − R{sub 0})/R{sub 0} × 100%, where R{sub M} and R{sub 0} are the resistivity with and without applied magnetic field) for the films reaches maximum near the Curie temperature. Both the magnetization and MR value for (100) direction LSMO are the largest, and meanwhile for (111) direction are the smallest. The saturation magnetization decreases approximately proportional to T{sup 2} at low temperature (T < T{sub c}/2) for all the oriented film. Inversely, the resistivity increases proportional to T{sup 2} in the same temperature range, which can be attributed to the electron-electron scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Gravitational wave from dark sector with dark pion

In this work, we investigate the spectra of gravitational waves produced by chiral symmetry breaking in dark quantum chromodynamics (dQCD) sector. The dark pion (π) can be a dark matter candidate as weakly interacting massive particle (WIMP) or strongly interacting massive particle (SIMP). For a WIMP scenario, we introduce the dQCD sector coupled to the standard model (SM) sector with classical scale invariance and investigate the annihilation process of the dark pion via the 2π → 2 SM process. For a SIMP scenario, we investigate the 3π → 2π annihilation process of the dark pion as a SIMP using chiral perturbation theory. We find that in the WIMP scenario the gravitational wave background spectra can be observed by future space gravitational wave antennas. On the other hand, when the dark pion is the SIMP dark matter with the constraints for the chiral perturbative limit and pion-pion scattering cross section, the chiral phase transition becomes crossover and then the gravitational waves are not produced.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

RMCProfile7 : reverse Monte Carlo for multiphase systems

This work introduces a completely rewritten version of the programRMCProfile(version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature ofRMCProfile7is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.RMCProfile7is freely available for download at https://rmcprofile.ornl.gov/.

Chemistry↗
NASA NTRS2000

Review of Skin Friction Measurements Including Recent High-Reynolds Number Results from NASA Langley NTF

This paper reviews flat plate skin friction data from early correlations of drag on plates in water to measurements in the cryogenic environment of The NASA Langley National Transonic Facility (NTF) in late 1996. The flat plate (zero pressure gradient with negligible surface curvature) incompressible skin friction at high Reynolds numbers is emphasized in this paper, due to its importance in assessing the accuracy of measurements, and as being important to the aerodynamics of large scale vehicles. A correlation of zero pressure gradient skin friction data minimizing extraneous effects between tests is often used as the first step in the calculation of skin friction in complex flows. Early data compiled by Schoenherr for a range of momentum thickness Reynolds numbers, R(sub Theta) from 860 to 370,000 contained large scatter, but has proved surprisingly accurate in its correlated form. Subsequent measurements in wind tunnels under more carefully controlled conditions have provided inputs to this database, usually to a maximum R(sub Theta) of about 40,000. Data on a large axisymmetric model in the NASA Langley National Transonic Facility extends the upper limit in incompressible R(sub Theta) to 619,800 using the van Driest transformation. Previous data, test techniques, and error sources ar discussed, and the NTF data will be discussed in detail. The NTF Preston tube and Clauser inferred data accuracy is estimated to be within -2 percent of a power-law curve fit, and falls above the Spalding theory by 1 percent at R(sub Theta) of about 600,000.

Watson, Ralph D.↗
DOE OSTI2014

Swift heavy ion irradiation-induced amorphization of La2Ti2O7

Polycrystalline La2Ti2O7 powders have been irradiated with 2.0 GeV 181Ta ions up to a fluence of 1 × 1013 ions/cm2. Radiation-induced structural modifications were analyzed using synchrotron-based X-ray diffraction (XRD), small angle X-ray scattering (SAXS), Raman spectroscopy and transmission electron microscopy (TEM). An increase in the amorphous fraction as a function of fluence was revealed by XRD and Raman analyses and is evidenced by the reduction in intensity of the sharp Bragg maxima from the crystalline regions. Concurrently, diffraction maxima and vibrational absorption bands broaden with the increasing amorphous fraction. The cross-section for the crystalline-to-amorphous transformation (ion tracks) was determined by quantitative analysis of XRD patterns yielding a track diameter of d = 7.2 ± 0.9 nm. Slightly larger track diameters were obtained directly from TEM images (d = 10.6 ± 0.8 nm) and SAXS analysis (d = 10.6 ± 0.3 nm). High-resolution TEM images revealed that single tracks are entirely amorphous without any outer crystalline, disordered shell as found in pyrochlore oxides of the same stoichiometry. The large ratio of ionic radii of the A- and B-site cations (rA/rB = 1.94) means that disordering over the A- and B-sites is energetically unfavorable.

36 MATERIALS SCIENCE↗
DOE OSTI2024

First experimental study of multiple orientation muon tomography, with image optimization in sparse data environments

Due to the high penetrating power of cosmic ray muons, they can be used to probe very thick and dense objects. As charged particles, they can be tracked by ionization detectors, determining the position and direction of the muons. With detectors on either side of an object, particle direction changes can be used to extract scattering information within an object. This can be used to produce a scattering intensity image within the object related to density and atomic number. Such imaging is typically performed with a single detector-object orientation, taking advantage of the more intense downward flux of muons, producing planar imaging with some depth-of-field information in the third dimension. Several simulation studies have been published with multi-orientation tomography, which can form a three-dimensional representation faster than a single orientation view. In this work we present the first experimental multiple orientation muon tomography study. Experimental muon-scatter based tomography was performed using a concrete filled steel drum with several different metal wedges inside, between detector planes. Data was collected from different detector-object orientations by rotating the steel drum. The data collected from each orientation were then combined using two different tomographic methods. Results showed that using a combination of multiple depth-of-field reconstructions, rather than a traditional inverse Radon transform approach used for CT, resulted in more useful images for sparser data. As cosmic ray muon flux imaging is rate limited, the imaging techniques were compared for sparse data. Using the combined depth-of-field reconstruction technique, fewer detector-object orientations were needed to reconstruct images that could be used to differentiate the metal wedge compositions.

Applied Physics (physics.app-ph)↗
NASA NTRS1975

The scattering of electromagnetic pulses by a slit in a conducting screen

A direct method for calculating the impulse response of a slit in a conducting screen is presented which is derived specifically for the analysis of transient scattering by two-dimensional objects illuminated by a plane incident wave. The impulse response is obtained by assuming that the total response is composed of two sequences of diffracted waves. The solution is determined for the first two waves in one sequence by using Green's functions and the equivalence principle, for additional waves in the sequence by iteration, and for the other sequence by a transformation of coordinates. The cases of E-polarization and H-polarization are considered.

Ackerknecht, W. E., III↗
DOE OSTI2017

Wilson lines in the MHV action

The MHV action is the Yang-Mills action quantized on the light-front, where the two explicit physical gluonic degrees of freedom have been canonically transformed to a new set of fields. This transformation leads to the action with vertices being off-shell continuations of the MHV amplitudes. We show that the solution to the field transformation expressing one of the new fields in terms of the Yang-Mills field is a certain type of the Wilson line. More precisely, it is a straight infinite gauge link with a slope extending to the light-cone minus and the transverse direction. One of the consequences of that fact is that certain MHV vertices reduced partially on-shell are gauge invariant — a fact discovered before using conventional light-front perturbation theory. We also analyze the diagrammatic content of the field transformations leading to the MHV action. We found that the diagrams for the solution to the transformation (given by the Wilson line) and its inverse differ only by light-front energy denominators. Further, we investigate the coordinate space version of the inverse solution to the one given by the Wilson line. We find an explicit expression given by a power series in fields. We also give a geometric interpretation to it by means of a specially defined vector field. Finally, we discuss the fact that the Wilson line solution to the transformation is directly related to the all-like helicity gluon wave function, while the inverse functional is a generating functional for solutions of self-dual Yang-Mills equations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗