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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Strong, Yet Split Hydrogen Bonding with Ice Rules in Delafossite (H/D)RhO 2

Despite remaining enigmatic, strong hydrogen bonding provides an advanced design handle for tailoring the properties of functional materials. Here, in this study, 3 R –(H/D)RhO 2 delafossites (prepared by ion exchange of Na + from NaRhO 2 ) contain H/D in linear coordination with O, linking Rh III O 2 layers. Bragg and real-space X-ray and neutron scattering analysis, vibrational and solid-state NMR spectroscopy, and density functional theory (DFT)–based electronic structure calculations have been employed to understand the nature of the hydrogen bonding. Despite short distances between H/D and the two O to which they are bonded, a clear double-minimum corresponding to a shorter and longer (H/D)–O distance is established. The triangular lattices formed by H/D appear to display ice-like disorder, corroborated by low-temperature heat capacity measurements.

NMR spectroscopy↗
DOE OSTI2025

Thorium Bis‐Salophen Trimers as Anion Detectors and Binding Agents

Bis‐salophen ligands are the condensation product of a tetramine and a salicylaldehyde derivative. They feature two binding sites, both of which are tetradentate with mixed O/N donor atoms. Reaction with the ligand precursor and thorium nitrate tetrahydrate forms a 3:3 metal‐to‐ligand trimer with a ΔΔΔ‐chirality confirmed by X‐ray crystallography of a racemic single crystal. The structure has a pore in the center of the triangular structure measuring 6.22 Å at its narrowest point. This compound is air‐ and water‐stable as well as soluble in organic solvents. Here, this compound was screened with a series of tetrabutyl ammonium halide salts, and tetrabutylammonium (TBA) chloride showed the strongest binding to the complex. After the addition of 2 equivalents of TBACl, the complex and salt precipitate out of solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Local element operations for curved simplex meshes

Summary Mesh optimization procedures are generally a combination of node smoothing and discrete operations which affect a small number of elements to improve the quality of the overall mesh. These procedures are useful as a post‐processing step in mesh generation procedures and in applications such as fluid simulations with severely deforming domains. In order to perform high‐order mesh optimization, these ingredients must also be extended to high‐order (curved) meshes. In this work, we present a method to perform local element operations on curved meshes. The mesh operations discussed in this work are edge/face swaps, edge collapses, and edge splitting (more generally refinement) for triangular and tetrahedral meshes. These local operations are performed by first identifying the patch of elements which contain the edge/face being acted on, performing the operation as a “straight‐sided one" by placing the high‐order nodes via an isoparametric mapping from the master element, and smoothing the high‐order nodes on the elements in the patch by minimizing a Jacobian‐based high‐order mesh distortion measure. Since the initial “straight‐sided guess” from the placement of the nodes via the isoparametric mapping frequently results in invalid elements, the distortion measure must be regularized which allows for mesh untangling for the optimization to succeed. We present several examples in 2D and 3D to demonstrate these local operations and how they can be combined with a high‐order node smoothing procedure to maintain mesh quality when faced with severe deformations.

Shi, A.↗
DOE OSTI2021

Electrically Pumped Epitaxially Regrown GaSb-Based Type-I Quantum-Well Surface-Emitting Lasers with Buried High-Index-Contrast Photonic Crystal Layer

Epitaxially regrown electrically pumped photonic crystal surface-emitting lasers (PCSELs) emitting near 2 and 2.6 μm are designed, fabricated, and characterized. A high-index-contrast photonic crystal layer is incorporated into the GaSb-based laser heterostructure by air-hole-retaining epitaxial regrowth. A square lattice of triangular holes is etched in the top waveguide core layer of the incomplete laser heterostructure. The nanopatterned surface is subsequently cleaned and regrown with AlGaAsSb p-cladding material. Transmission electron microscopy studies demonstrate uniform regrowth over the nanopatterned GaSb surface. The selected regrowth regimes yield a buried 2D array of elongated air-holes. The diode PCSELs based on moderately etched nanopatterns demonstrate band-edge lasing near 2 μm up to room temperatures. The cascade diode PCSELs operate near 2.6 μm with minimum threshold current densities of about 500 A cm -2 achieved at 180 K. The devices generate mW level output in narrow divergence beam emitted from the window in substrate contact. The angle-resolved electroluminescence measurements reveal a four-sub-band band structure with an apparent photonic bandgap corresponding to the buried high-index-contrast square photonic crystal layer. Finally, the PCSELs made of heterostructures supporting two modes in the vertical direction demonstrate two sets of sub-bands showing anti-crossing-like interaction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Enhancement of Magneto‐Mechanical Actuation of Micropillar Arrays by Anisotropic Stress Distribution

Abstract Magnetically active shape‐reconfigurable microarrays undergo programmed actuation according to the arrangement of magnetic dipoles within the structures, achieving complex twisting and bending deformations. Cylindrical micropillars have been widely used to date, whose circular cross‐sections lead to identical actuation regardless of the actuating direction. In this study, micropillars with triangular or rectangular cross‐sections are designed and fabricated to introduce preferential actuation directions and explore the limits of their actuation. Using such structures, controlled liquid wetting is demonstrated on micropillar surfaces. Liquid droplets pinned on magnetic micropillar arrays undergo directional spreading when the pillars are actuated as depinning of the droplets is enabled only in certain directions. The enhanced deformation due to direction dependent magneto‐mechanical actuation suggests that micropillar arrays can be fundamentally tailored to possess application specific responses and opens up opportunities to exploit more complex designs such as micropillars with polygonal cross sections. Such tunable wetting of liquids on microarray surfaces has potential to improve printing technologies via contactless reconfiguration of stamp geometry by magnetic field manipulation.

Park, Jeong Eun↗
DOE OSTI2024

Evidence of Directional Structural Superlubricity and Lévy Flights in a van der Waals Heterostructure

Abstract Structural superlubricity is a special frictionless contact in which two crystals are in incommensurate arrangement such that relative in‐plane translation is associated with vanishing energy barrier crossing. So far, it has been realized in multilayer graphene and other van der Waals (2D crystals with hexagonal or triangular crystalline symmetries, leading to isotropic frictionless contacts. Directional structural superlubricity, to date unrealized in 2D systems, is possible when the reciprocal lattices of the two crystals coincide in one direction only. Here, directional structural superlubricity a α‐bismuthene/graphite van der Waals system is evidenced, manifested by spontaneous hopping of the islands over hundreds of nanometers at room temperature, resolved by low‐energy electron microscopy and supported by registry simulations. Statistical analysis of individual and collective α‐bismuthene islands populations reveal a heavy‐tailed distribution of the hopping lengths and sticking times indicative of Lévy flight dynamics, largely unobserved in condensed‐matter systems.

Le Ster, Maxime↗
DOE OSTI2025

Monolayer TiS 2 Nanosheets on Au(111)–Structural Characterization and Effect of Edge Stability for Shape Control

Transition metal dichalcogenides are promising alternatives to noble metal catalysts, e.g., for (photo-)activation of greenhouse gases or hydrogenations. Herein, a direct synthetic route for 2D TiS 2 nanosheets on Au(111) by titanium deposition in the presence of a mild, organic, non-oxidizing sulfur source is presented. High-resolution scanning tunneling microscopy (STM) is used to gain atomic-level insights into the TiS 2 nanosheet morphology. In contrast to the literature, this protocol gains mostly hexagonal and truncated triangular nanosheets with an increased edge contrast in STM, analog to metallic edge states in MoS 2 . Synchrotron-based photoelectron spectroscopy allows insights into compositional details, specifically to distinguish different S sites on the TiS 2 sheets and other S species on the sample. Further, a minimum size is identified (9 S atoms side length), which underlines the importance of moiré reconstructions for stress relief. The TiS 2 sheets coexist with [Au]Ti 1 S 3 clusters, in which a single gold atom is alloyed into the surface and capped by three S atoms. Together with the finding of a critical sheet size, this points toward on-surface Ostwald ripening as a relevant process in the sheet formation. Ab-initio calculations (density functional theory) underscore that the chemical potential of S is an essential descriptor to maintain shape control.

2D nanomaterials↗
DOE OSTI2017

Low Temperature Phases of Na 2 Ti 3 Cl 8 Revisited

Here, the low temperature phases of Na 2 Ti 3 Cl 8 and their phase transitions were investigated by powder neutron diffraction, heat capacity, and magnetic susceptibility measurements between 1.6 K and room temperature. Aside from the previously known high temperature α-phase ( R 3m) and low temperature γ-phase ( R 3m), a new intermediate temperature β-phase was detected. It has a k = (1/4,1/4,0) superstructure and its molar volume and χT product are half way between the α- and γ-phases. The β-phase is observed between 210 K and 190 K on cooling in powder samples. Its formation is kinetically hindered in crystals. Upon heating the β→α transition occurs at 227 K. From the γ-phase, a γ→α transitions is observed on heating. Only in heat capacity measurements, a shoulder of the peak indicates an intermediate formation of the β-phase. Strong antiferromagnetic interactions between the Ti 2+ ions result in the formation of triangular trimers (Ti 3 clusters). In the γ-phase all Ti 2+ ions are part of trimers. For the β-phase a structural model is proposed, where half of the Ti 2+ ions form trimers. No long-range magnetic order was observed in Na 2 Ti 3 Cl 8 down to 1.6 K.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi

Reported is the accurate refinement of the structure of the ternary bismuthide BaLiBi, based on single-crystal X-ray diffraction data. This compound crystallizes with the ZrBeSi structure type with the space group P6 3 /mmc (no. 194), a=4.9917(6) Å, c=9.079(2) Å, V=195.92(7) Å 3 with two formula units per unit cell. In addition to being a colored ternary variant of the AlB 2 type, the crystal structure of BaLiBi can be also viewed as a “stuffed” variant of the NiAs structure, where the Bi atoms form a hexagonal close packing, the Ba atoms occupy the octahedral voids in this packing, and the Li atoms are located between adjacent tetrahedral voids on their common triangular faces. Furthermore, in the absence of direct Bi–Bi interactions, the BaLiBi crystal structure rationalized according to the notation (Ba 2+ )(Li + )(Bi 3− ), suggesting an electron-balanced composition, i. e., a Zintl phase. In line with this notation, scalar-relativistic first-principle calculations with the LMTO code reveal a semiconducting ground state, with a bandgap of about 0.6 eV. Fully relativistic electronic structure calculations predict a semimetallic ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

OpenMP Target Task: Tasking and Target Offloading on Heterogeneous Systems

This work evaluated the use of OpenMP tasking with target GPU offloading as a potential solution for programming productivity and performance on heterogeneous systems. Also, it is proposed a new OpenMP specification to make the implementation of heterogeneous codes simpler by using OpenMP target task, which integrates both OpenMP tasking and target GPU offloading in a single OpenMP pragma. As a test case, the authors used one of the most popular and widely used Basic Linear Algebra Subprogram Level-3 routines: triangular solver (TRSM). To benefit from the heterogeneity of the current high-performance computing systems, the authors propose a different parallelization of the algorithm by using a nonuniform decomposition of the problem. This work used target GPU offloading inside OpenMP tasks to address the heterogeneity found in the hardware. This new approach can outperform the state-of-the-art algorithms, which use a uniform decomposition of the data, on both the CPU-only and hybrid CPU-GPU systems, reaching speedups of up to one order of magnitude. The performance that this approach achieves is faster than the IBM ESSL math library on CPU and competitive relative to a highly optimized heterogeneous CUDA version. One node of Oak Ridge National Laboratory’s supercomputer, Summit, was used for performance analysis.

Valero Lara, Pedro↗
DOE OSTI2022

Prompt D 0 , D + , and D* + production in Pb–Pb collisions at $ \sqrt{s_{\mathrm{NN}}} $ = 5.02 TeV

The production of prompt D 0 , D + , and D* + mesons was measured at midrapidity (|y| < 0.5) in Pb–Pb collisions at the centre-of-mass energy per nucleon–nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector at the LHC. The D mesons were reconstructed via their hadronic decay channels and their production yields were measured in central (0–10%) and semicentral (30–50%) collisions. The measurement was performed up to a transverse momentum (p T ) of 36 or 50 GeV/c depending on the D meson species and the centrality interval. For the first time in Pb–Pb collisions at the LHC, the yield of D 0 mesons was measured down to p T = 0, which allowed a model-independent determination of the p T -integrated yield per unit of rapidity (dN/dy). A maximum suppression by a factor 5 and 2.5 was observed with the nuclear modification factor (R AA ) of prompt D mesons at p T = 6–8 GeV/c for the 0–10% and 30–50% centrality classes, respectively. The D-meson RAA is compared with that of charged pions, charged hadrons, and J/ψ mesons as well as with theoretical predictions. The analysis of the agreement between the measured R AA , elliptic (v 2 ) and triangular (v 3 ) flow, and the model predictions allowed us to constrain the charm spatial diffusion coefficient D s . Furthermore the comparison of R AA and v 2 with different implementations of the same models provides an important insight into the role of radiative energy loss as well as charm quark recombination in the hadronisation mechanisms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Linearizing the BPS equations with vector and tensor multiplets

We analyse the BPS equations of N = (1, 0) supergravity theory in six dimensions coupled to a vector and tensor multiplet. We show how these BPS equations can be reduced to a set of linear differential equations. This system is triangular in that each layer of equations, while linear, is quadratically sourced by the solutions of the previous layers. We examine several explicit examples and discuss the construction of new families of microstate geometries. We expect that the result presented here will open up new branches of superstrata in which the momentum is encoded in a new class of charge carriers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Exact moments of the Sachdev-Ye-Kitaev model up to order 1/ N 2

We analytically evaluate the moments of the spectral density of the q-body Sachdev-Ye-Kitaev (SYK) model, and obtain order 1/ N 2 corrections for all moments, where N is the total number of Majorana fermions. To order 1/ N , moments are given by those of the weight function of the Q-Hermite polynomials. Representing Wick contractions by rooted chord diagrams, we show that the 1/ N 2 correction for each chord diagram is proportional to the number of triangular loops of the corresponding intersection graph, with an extra grading factor when q is odd. Therefore the problem of finding 1/ N 2 corrections is mapped to a triangle counting problem. Since the total number of triangles is a purely graph-theoretic property, we can compute them for the q = 1 and q = 2 SYK models, where the exact moments can be obtained analytically using other methods, and therefore we have solved the moment problem for any q to 1/ N 2 accuracy. The moments are then used to obtain the spectral density of the SYK model to order 1/ N 2 . We also obtain an exact analytical result for all contraction diagrams contributing to the moments, which can be evaluated up to eighth order. This shows that the Q-Hermite approximation is accurate even for small values of N .

1/N Expansion↗
DOE OSTI2018

Anisotropic flow of identified particles in Pb-Pb collisions at $ {\sqrt{s}}_{\mathrm{NN}}=5.02 $ TeV

The elliptic (v 2 ), triangular (v 3 ), and quadrangular (v 4 ) flow coefficients of π ± , K ± , p+$ \overline{p}\ $,Λ+$ \overline{Λ}\ $,K S 0 , and the Φ-meson are measured in Pb-Pb collisions at $ {\sqrt{s}}_{\mathrm{NN}}=5.02 $ TeV. Results obtained with the scalar product method are reported for the rapidity range |y| < 0.5 as a function of transverse momentum, p T , at different collision centrality intervals between 0–70%, including ultra-central (0–1%) collisions for π ± , K ± , and p + $ \overline{p}\ $. For p T < 3 GeV/c, the flow coefficients exhibit a particle mass dependence. At intermediate transverse momenta (3 < p T < 8–10 GeV/c), particles show an approximate grouping according to their type (i.e., mesons and baryons). The Φ-meson v 2 , which tests both particle mass dependence and type scaling, follows p + $ \overline{p}\ $ v 2 at low p T and π ± v 2 at intermediate p T . The evolution of the shape of v n (p T ) as a function of centrality and harmonic number n is studied for the various particle species. Flow coefficients of π ± , K ± , and p + $ \overline{p}\ $ for p T < 3 GeV/c are compared to iEBE-VISHNU and MUSIC hydrodynamical calculations coupled to a hadronic cascade model (UrQMD). The iEBE-VISHNU calculations describe the results fairly well for p T < 2.5 GeV/c, while MUSIC calculations reproduce the measurements for p T < 1 GeV/c. A comparison to v n coefficients measured in Pb-Pb collisions at $ {\sqrt{s}}_{\mathrm{NN}}=2.76 $ TeV is also provided. [Figure not available: see fulltext.].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Gravitational wave and CMB probes of axion kination

Rotations of an axion field in field space provide a natural origin for an era of kination domination, where the energy density is dominated by the kinetic term of the axion field, preceded by an early era of matter domination. Remarkably, no entropy is produced at the end of matter domination and hence these eras of matter and kination domination may occur even after Big Bang Nucleosynthesis. We derive constraints on these eras from both the cosmic microwave background and Big Bang Nucleosynthesis. We investigate how this cosmological scenario affects the spectrum of possible primordial gravitational waves and find that the spectrum features a triangular peak. We discuss how future observations of gravitational waves can probe the viable parameter space, including regions that produce axion dark matter by the kinetic misalignment mechanism or the baryon asymmetry by axiogenesis. For QCD axion dark matter produced by the kinetic misalignment mechanism, a modification to the inflationary gravitational wave spectrum occurs above 0.01 Hz and, for high values of the energy scale of inflation, the prospects for discovery are good. We briefly comment on implications for structure formation of the universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Anisotropic flow of identified hadrons in $\mathrm{X}$e-$\mathrm{X}$e collisions at $\sqrt{s_{NN}}$ = 5.44 $\mathrm{T}$e$\mathrm{V}$

Measurements of elliptic (v 2 ) and triangular (v 3 ) flow coefficients of π ± , K ± , $p+\bar{p}$, $K$$^{0}_{S}$, and $Λ+\bar{Λ}$ obtained with the scalar product method in Xe-Xe collisions at $\sqrt{s_{NN}}$ = 5.44 TeV are presented. The results are obtained in the rapidity range |y| < 0.5 and reported as a function of transverse momentum, p T , for several collision centrality classes. The flow coefficients exhibit a particle mass dependence for p T < 3 GeV/c, while a grouping according to particle type (i.e., meson and baryon) is found at intermediate transverse momenta (3 < p T < 8 GeV/c). The magnitude of the baryon v 2 is larger than that of mesons up to p T = 6 GeV/c. The centrality dependence of the shape evolution of the p T -differential v 2 is studied for the various hadron species. The v 2 coefficients of π ± , K ± , and $p+\bar{p}$ are reproduced by MUSIC hydrodynamic calculations coupled to a hadronic cascade model (UrQMD) for p T < 1 GeV/c. A comparison with v n measurements in the corresponding centrality intervals in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV yields an enhanced v 2 in central collisions and diminished value in semicentral collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗