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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Acetonitrile Transition Metal Interfaces from First Principles

Acetonitrile is among the most commonly used nonaqueous solvents in catalysis and electrochemistry. Here, we study its interfaces with multiple facets of the metals Ag, Cu, Pt, and Rh using density functional theory calculations; the structures reported shed new light on experimental observations and underscore the importance of solvent–solvent interactions at high coverage. We investigate the relationship of potential of zero charge (PZC) to metal work function, reporting results in agreement with experimental measurements. We develop a model to explain the effects of solvent chemisorption and orientation on the PZC to within a mean absolute deviation of 0.08–0.12 V for all facets studied. Our electrostatic field dependent phase diagram agrees with spectroscopic observations and sheds new light on electrostatic field effects. This work provides new insight into experimental observations on acetonitrile metal interfaces and provides guidance for future studies of acetonitrile and other nonaqueous solvent interfaces with transition metals.

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

Comment on “Microhydration of Biomolecules: Revealing the Native Structures by Cold Ion IR Spectroscopy”

This paper presents a re-examination of the conclusions of a study reported in The Journal of Physical Chemistry Letters (Saparbaev et al., 2021, 12, 907) that compared the structure of microsolvated ions formed by electrospray ionization to those formed in the gas-phase via a previously published cryogenic ion trap approach. We conducted additional experiments that clearly show that most of the observed differences in the IR spectra can be accounted for by considering the different spectroscopic action schemes used to obtain them. In particular, the presence of the D 2 -tag induces shifts in some of the N-H and O-H peaks which need to be carefully considered before comparing spectra. Furthermore, once these spectral effects are taken into account, we show that both clustering approaches yields similar clusters structures for the small GlyH + (H 2 O)n species. Using unimolecular reaction rate theory, we also show that for the small complexes considered here, only the gas-phase equilibrium distribution of conformers should be expected in both experimental approaches. In addition, the barrier heights necessary to kinetically trap high-energy conformers at 298K is explored using a series of model polyalanine chains.

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

Light-Induced Transient Lattice Dynamics and Metastable Phase Transition in CH 3 NH 3 PbI 3 Nanocrystals

In this study, methylammonium lead iodide (MAPbI 3 ) perovskite nanocrystals (NCs) offer desirable optoelectronic properties with prospective utility in photovoltaics, lasers, and light-emitting diodes (LEDs). Structural rearrange-ments of MAPbI 3 in response to photoexcitation, such as lattice distortions and phase transitions, are of particular interest, as these engender long carrier lifetime and bolster carrier diffusion. Here, we use variable temperature X-ray diffraction (XRD) and synchrotron-based transient X-ray diffraction (TRXRD) to investigate lattice response following ultrafast optical excitation. MAPbI 3 NCs are found to slowly undergo a phase transition from the tetragonal to a pseudocubic phase over the course of 1 ns under 0.02-4.18 mJ/cm 2 fluence photoexcitation, with apparent nonthermal lattice distortions attributed to polaron formation. Lattice recovery exceeds time scales expected for both carrier recombination and thermal dissipation, indicating meta-stability likely due to the proximal phase transition, with symmetry-breaking along equatorial and axial directions. These findings are relevant for fundamental understanding and applications of structure-function properties.

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

Cyclometallated Co(III) Complexes with Lowest-Energy Charge Transfer Excited States Accessible with Visible Light

The Co(III) complexes, cis-[Co(ppy) 2 (L)]PF 6 , where ppy = 2-phenylpyridine and L = bpy (2,2′-bipyridine; 1), phen (1,10-phenanthroline; 2), and DAP (1,12-diazaperylene; 3), are reported and their photophysical properties were investigated to evaluate their potential as sensitizers for applications that include solar energy conversion schemes and photoredox catalysis. Calculations show that cyclometallation in the cis-[Co(ppy) 2 (L)]PF 6 series affords strong Co(dπ)/ppy(π) orbital interactions that result in a Co/ppy(π*) highest occupied molecular orbital (HOMO) and a lowest unoccupied molecular orbital (LUMO) localized on the diimine ligand, L(π*). Complexes 1–3 exhibit relatively invariant oxidation potentials, whereas the reduction event is dependent on the identity of the diimine ligand, L, consistent with the theoretical predictions. For 3 a broad Co/ppy(π*) → L(π*) metal/ligand-to-ligand charge transfer (ML-LCT) absorption band is observed in CH 3 CN with a maxima at 507 nm, extending beyond 600 nm. Upon excitation of the 1ML-LCT transition, transient absorption features consistent with the population of a 3 ML-LCT excited state with lifetimes, τ, of 3.0 ps, 4.6 and 42 ps for 1, 2 and 3 in CH 3 CN respectively are observed. Upon irradiation with 505 nm, 3 is able to reduce methyl viologen (MV 2+ ), an electron acceptor commonly in photocatalytic schemes. Here, to our knowledge, 3 represents the first heteroleptic molecular Co(III) complex that combines cyclometallation with a diimine ligand with lowest-lying metal-to-ligand charge transfer excited states able to undergo photoinduced charge transfer with low-energy green light. As such, the structural design of 3 represents an important step toward d6 photosensitizers based on earth abundant metals.

Energy↗
DOE OSTI2026

Investigating property-porosity relationships for micro-architected lattice structures

Micro-architected structures are increasingly valued for their light weight and tunable mechanical properties; this class of material includes sheet structures like the Schöen gyroid and beam lattices like the octet. For design purposes, it is critical to understand how to tune the relative density (RD) to obtain desired mechanical properties. This study investigates the mechanical response of Ti-6Al-4V gyroid structures, spanning a broad range of RDs (0.03–0.90), unit cell sizes (1–4 cm), and sheet thicknesses (0.2–7.8 mm). Results demonstrate that the classical Gibson-Ashby power law scaling between RD and modulus and yield stress does not adequately capture the response over a wide range of RDs, nor does it extrapolate correctly to the fully dense solid. Analytical models, in concert with experimental results and high-fidelity finite element calculations, show that the deviation from Gibson-Ashby reflects a transition from structure-dominated to material-dominated behavior. Distinctions are drawn between scaling relationships and property-porosity models, and an analytical model is proposed to better capture the evolution of mechanical properties with RD. These observations are mirrored in other architected topologies, like the octet, and highlight the importance of understanding the relationship between mechanical properties and geometry for design purposes.

Materials science↗
DOE OSTI2025

Bottom-up fabrication of 2D Rydberg exciton arrays in cuprous oxide

Solid-state platforms provide exceptional opportunities for advancing on-chip quantum technologies by enhancing interaction strengths through coupling, scalability, and robustness. Cuprous oxide (Cu 2 O) has recently emerged as a promising medium for scalable quantum technology due to its high-lying Rydberg excitonic states, akin to those in hydrogen atoms. To harness these nonlinearities for quantum applications, the confinement dimensions must match the Rydberg blockade size, which can reach several microns in Cu 2 O. Using a CMOS-compatible growth technique, this study demonstrates the bottom-up fabrication of site-selective arrays of Cu 2 O microparticles. We observed Rydberg excitons up to the principal quantum number n = 5 within these Cu 2 O arrays on a quartz substrate and analyzed the spatial variation of their spectrum across the array, showing robustness and reproducibility on a large chip. These results lay the groundwork for the deterministic growth of Cu 2 O around photonic structures, enabling substantial light-matter interaction on integrated photonic platforms and paving the way for scalable, on-chip quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The pressure-stabilized polymorph of indium triiodide

A layered rhombohedral polymorph of indium(iii) triiodide is synthesized at high pressure and temperature. It has an orange color, which is different from ambient pressure InI 3 , which has a monoclinic molecular structure and a light-yellow color.

Chemistry↗
DOE OSTI2021

Enhanced extreme ultraviolet high-harmonic generation from chromium-doped magnesium oxide

High-order harmonic generation (HHG) from crystals is emerging as a new ultrashort source of coherent extreme ultraviolet (XUV) light. Doping the crystal structure can offer a new way to control the source properties. Here, we present a study of HHG enhancement in the XUV spectral region from an ionic crystal, using dopant-induced vacancy defects, driven by a laser centered at a wavelength of 1.55 μm. Our numerical simulations based on solutions of the semiconductor Bloch equations and density-functional theory are supported by our experimental observations and demonstrate an increase in the XUV high harmonic yield from doped bulk magnesium oxide (MgO) compared to undoped MgO, even at a low defect concentration. The anisotropy of the harmonic emission as a function of the laser polarization shows that the pristine crystal's symmetry is preserved. Our study paves the way toward the control of HHG in solids with complex defects caused by transition-metal doping.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Weibel-mediated filamentary structures observed in the ICF context

Here, in light of novel and past experimental results, we demonstrate how Weibel-mediated filamentary structures can develop in the expanding plasma plume of a laser-irradiated foil. The transverse ballistic cooling that occurs during the quasi-spherical plasma expansion naturally drives an electron pressure anisotropy, resulting in the growth of electron current filaments. This effect competes with electron–ion Coulomb collisions, which tend to isotropize the electron distribution function. Based on theoretical and particle-in-cell modeling, we provide estimates of the dominant wavelength and amplitude of the self-generated magnetic fluctuations, which are found to explain experimental data obtained at the OMEGA and Laser Megajoule facilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

AI-assisted transport of radioactive ion beams

Beams of radioactive heavy ions allow researchers to study rare and unstable atomic nuclei, shedding light into the internal structure of exotic nuclei and on how chemical elements are formed in stars. However, the extraction and transport of radioactive beams rely on time-consuming expert-driven tuning methods, where hundreds of parameters are manually optimized. Here, in this study, we introduce a system that employs Artificial Intelligence (AI), specifically utilizing Bayesian Optimization, to assist in the transport process of radioactive beams. We apply our methodology to real-life scenarios showing advantages when compared with standard tuning methods. This AI-assisted approach can be extended to other radioactive beam facilities around the world to improve operational efficiency and enhance scientific output.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Impact of Alloy-Disorder-Induced Localization on Hole Diffusion in Highly Excited c -Plane and m -Plane (In, Ga) N Quantum Wells

The diffusion coefficient of holes can provide knowledge about carrier localization in (In, Ga)N, where the carrier dynamics are altered by randomly fluctuating potential landscape. In group-III nitrides, the diffusivity of holes is difficult to measure by electrical methods but it can be studied using optical techniques. Here, we investigate the dependence of the hole diffusion coefficient on direction and carrier density in c-plane and m-plane (In, Ga)N structures by employing the light-induced transient-grating technique. We show that the hole diffusion coefficient is anisotropic in the m-plane structure, where it is several times larger along the a crystallographic direction than along the c direction. Such anisotropy is observed within the broad range of carrier densities from 10 18 to 10 20 cm –3 . The diffusivity changes nonmonotonously with increasing photoexcitation, this dependence being different in thick and thin layers. We argue that an unexpectedly high diffusion coefficient at low carrier densities in thick quantum wells can be a signature of efficient hole transport via percolative paths occurring due to compositional disorder. In turn, a decrease of diffusivity with the excitation can reflect the effect of Coulomb blockade of these paths. Lastly, we demonstrate that disorder impacts carrier diffusivity even at carrier densities above 10 19 cm –3 , where the overflow of localized states must be included to explain the observed increase of the diffusion coefficient with the carrier density.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Improved Vertical Carrier Transport for Green III-Nitride LEDs Using ( In , Ga ) N Alloy Quantum Barriers

We report on experimental and simulation-based results using ( In , Ga ) N alloy quantum barriers in c -plane green light-emitting diode (LED) structures as a means to improve vertical carrier transport and reduce forward voltage ( V F ) . Three-dimensional device simulations that include random alloy fluctuations are used to understand carrier behavior in a disordered potential. The simulated current density–voltage ( J - V ) characteristics and modified electron-hole overlap | F mod | 2 indicate that increasing the indium fraction in the ( In , Ga ) N quantum barriers leads to a reduced polarization discontinuity at the interface between the quantum barrier and quantum well, thereby reducing V F and improving | F mod | 2 . Maps of electron and hole current through the device show a relatively homogenous distribution in the X Y plane for structures using Ga N quantum barriers; in contrast, preferential pathways for vertical transport are identified in structures with ( In , Ga ) N barriers as regions of high and low current. A positive correlation between hole (electron) current in the p -side ( n -side) barrier and indium fraction reveals that preferential pathways exist in regions of high indium content. Furthermore, a negative correlation between the strain ε z z and indium fraction shows that high indium content regions have reduced strain-induced piezoelectric polarization in the Z direction due to the mechanical constraint of the surrounding lower indium content regions. Experimentally, multiple quantum well green LEDs with ( In , Ga ) N quantum barriers exhibit lower V F and blue-shifted wavelengths relative to LEDs with Ga N quantum barriers, consistent with simulation data. These results can be used to inform heterostructure design of low V F , long-wavelength LEDs and provide important insight into the nature of carrier transport in III-nitride alloy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Mapping and probing Froggatt-Nielsen solutions to the quark flavor puzzle

The Froggatt-Nielsen (FN) mechanism is an elegant solution to the flavor problem. In its minimal application to the quark sector, the different quark types and generations have different charges under a 𝑈⁢(1)𝑋 flavor symmetry. The SM Yukawa couplings are generated below the flavor breaking scale with hierarchies dictated by the quark charge assignments. Only a handful of charge assignments are generally considered in the literature. We analyze the complete space of possible charge assignments with |𝑋 𝑞𝑖 | ≤ 4 and perform both a set of Bayesian-inspired numerical scans and an analytical spurion analysis to identify those charge assignments that reliably generate SM-like quark mass and mixing hierarchies. The resulting set of top-20 flavor charge assignments significantly enlarges the viable space of FN models but is still compact enough to enable focused phenomenological study. We then apply our numerical methodology to demonstrate that these distinct charge assignments result in the generation of correlated flavor-violating four-quark operators characterized by significantly varied strengths, potentially differing substantially from the possibilities previously explored in the literature. Future precision measurement of Δ⁢𝐹 = 2 observables, along with increasingly accurate SM predictions, may therefore enable us to distinguish among otherwise equally plausible FN charges, thus shedding light on the UV structure of the flavor sector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Observation of thermally activated coherent magnon-magnon coupling in a magnonic hybrid system

In this work, we experimentally demonstrate coherent magnon-magnon coupling by thermal spin excitations in yttrium iron garnet/permalloy (YIG/Py) hybrid structures using microfocused Brillouin light scattering—an optical technique that enables the detection of zero-wave-vector and higher-order wave-vector spin waves in a broad frequency range. The thermally activated magnons in the bilayer lead to a hybrid excitation between magnon modes in the conductive Py layer with a wide wave-vector range and the first perpendicular standing magnon modes in the insulating YIG layer, facilitated by strong interfacial exchange coupling. To further investigate this coupling, we compare the thermal magnon spectra with the results obtained from electrical excitation and detection methods, which primarily detect the uniform Py mode. The realization of coherent coupling between incoherent (thermal) magnons is important for advancing energy-efficient magnonic devices, particularly in classical as well as quantum spin-wave computing technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Inserting a Low-Refractive-Index Dielectric Rear Reflector into PERC Cells: Challenges and Opportunities

One of the simplest and most effective ways to reduce the operating temperature of photovoltaic systems in the field is to reflect unusable, 'sub-bandgap' light with energies below the cell absorber's bandgap energy. In this work, low-refractive index SiO2 nanoparticle films inserted between c-Si wafers and metal electrodes significantly increase the reflectance of sub-bandgap light in fabricated test structures. These films are then integrated into the standard PERC fabrication sequence, revealing that the reflection benefits remains after some processing steps but are lost in certain conditions. The SiO2 nanoparticle films are easily ablated during laser contact opening, but are undesirably etched during post-laser cleaning. After Al metallization, the fully fabricated devices show enhanced sub-bandgap reflection when annealed at moderate temperatures, but energy-dispersive X-ray spectroscopy shows that high-temperature firing causes unwanted Al penetration into the SiO2 nanoparticle film, compromising reflection.

14 SOLAR ENERGY↗
DOE OSTI2020

Scalar Power Spectra and Scalar Structure Function Evolution in the Richtmyer–Meshkov Instability Upon Reshock

The Richtmyer–Meshkov instability of a twice-shocked gas interface is studied using high-speed planar laser-induced fluorescence in the Wisconsin Shock Tube Laboratory's vertical shock tube. The initial condition is a shear layer with broadband diffuse perturbations at the interface between a helium–acetone mixture and argon. Furthermore, this initial condition is accelerated by a shock of nominal strength M = 1.9, and then accelerated again by the transmitted shock that reflects off the end wall of the tube. Three individual experiments are analyzed, the energy spectrum and the structure functions of the light gas mole fraction field are calculated and compared.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Meteor over New York City: Brines in a primitive CM asteroid

The CI (Ivuna-type) carbonaceous material returned from asteroids Ryugu and Bennu contain mobilized sodium from the evaporation or freezing of liquid water into brines, shedding light on the internal structure of ice-rich CI-type worlds and the formation of prebiotic organic compounds. The formation of brines has not been demonstrated in CM (Mighei-type) carbonaceous chondrites, which also supplied organic matter to the early Earth. Here, we announce the fall of a primitive meteorite from a daytime fireball over the New York metropolitan area in July 2024. It is a CM2 breccia that contains unique CM1 clasts rich in water and sodium. The meteorite contains abundant amino acids and other products of organic chemistry in brines that reveal subsurface processes on CM-type asteroid parent bodies.

Geosciences↗