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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Sensitivity of D meson azimuthal anisotropies to system size and nuclear structure

Recent experimental data at the Large Hadron Collider (LHC) confirmed that the soft sector azimuthal anisotropies in central XeXe collisions are sensitive to deformations in the wave function of the Xenon nucleus. Additionally, the CMS experiment found that D meson flow is slightly suppressed compared to other particle species when considering quark number scaling in small systems of pPb compared to PbPb. In this talk we used the D and B Mesons Modular (DAB-MOD) code coupled to Trento+v-USPhydro to calculate the R AA and v n ’s of D mesons using different energy loss models and Langevin techniques. Comparing D mesons R AA and v n in PbPb to XeXe collisions it is found that in central collisions D meson azimuthal anisotropies are sensitive to details in the nuclear structure wave function of Xenon. Additionally, we find that in mid-central collisions the smaller system size of XeXe suppresses D meson flow.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Random Polymerization Strategy Leads to a Family of Donor Polymers Enabling Well‐Controlled Morphology and Multiple Cases of High‐Performance Organic Solar Cells

Abstract Developing high‐performance donor polymers is important for nonfullerene organic solar cells (NF‐OSCs), as state‐of‐the‐art nonfullerene acceptors can only perform well if they are coupled with a matching donor with suitable energy levels. However, there are very limited choices of donor polymers for NF‐OSCs, and the most commonly used ones are polymers named PM6 and PM7, which suffer from several problems. First, the performance of these polymers (particularly PM7) relies on precise control of their molecular weights. Also, their optimal morphology is extremely sensitive to any structural modification. In this work, a family of donor polymers is developed based on a random polymerization strategy. These polymers can achieve well‐controlled morphology and high‐performance with a variety of chemical structures and molecular weights. The polymer donors are D–A1–D–A2‐type random copolymers in which the D and A1 units are monomers originating from PM6 or PM7, while the A2 unit comprises an electron‐deficient core flanked by two thiophene rings with branched alkyl chains. Consequently, multiple cases of highly efficient NF‐OSCs are achieved with efficiencies between 16.0% and 17.1%. As the electron‐deficient cores can be changed to many other structural units, the strategy can easily expand the choices of high‐performance donor polymers for NF‐OSCs.

Liang, Jiaen↗
DOE OSTI2022

All-Electric Nonassociative Learning in Nickel Oxide

Habituation and sensitization represent nonassociative learning mechanisms in both non-neural and neural organisms. They are essential for a range of functions from survival to adaptation in dynamic environments. Design of hardware for neuroinspired computing strives to emulate such features driven by electric bias and can also be incorporated into neural network algorithms. Herein, cellular-like learning in oxygen-deficient NiO x devices is demonstrated. Both habituation learning and sensitization response can be achieved in a single device by simply controlling the magnitude of the electric field. Spontaneous memory relaxations and dynamic redistribution of oxygen vacancies under electric bias enable such learning behavior of NiO x under sequential training. These characteristics in simple device arrays are implemented to learn alphabets as well as demonstrate simulated algorithmic use cases in digit recognition. Transition metal oxides with carefully prepared defect concentrations can be highly sensitive to electronic structure perturbations under moderate electrical stimulus and serve as building blocks for next-generation neuroinspired computing hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2017

1 H- 19 F REDOR-filtered NMR spin diffusion measurements of domain size in heterogeneous polymers

Solid state NMR spectroscopy is inherently sensitive to chemical structure and composition, and thus makes an ideal method to probe the heterogeneity of multicomponent polymers. Specifically, NMR spin diffusion experiments can be used to extract reliable information about spatial domain sizes on multiple length scales, provided that magnetization selection of one domain can be achieved. In this paper, we demonstrate the preferential filtering of protons in fluorinated domains during NMR spin diffusion exper-iments using 1 H- 19 F heteronuclear dipolar dephasing based on rotational echo double resonance (REDOR) MAS NMR techniques. Three pulse sequence variations are demonstrated based on the different nuclei detected: direct 1 H detection, plus both 1 H→ 13 C cross polarization (CP) and 1 H→ 19 F CP detection schemes. This 1 H- 19 F REDOR-filtered spin diffusion method was used to measure fluorinated domain sizes for a complex polymer blend. The efficacy of the REDOR-based spin filter does not rely on spin relaxation behavior or chemical shift differences, and thus is applicable for performing NMR spin diffu-sion experiments in samples where traditional magnetization filters may prove unsuccessful. This REDOR-filtered NMR spin diffusion method can also be extended to other samples where a heteronuclear spin pair exists that is unique to the domain of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A moving morphable component‐based topology optimization approach considering transient structural dynamic responses

Abstract A novel approach is developed under the moving morphable component (MMC) framework to solve topology optimization problems considering transient structural dynamic responses, where the structure for optimization is constructed with a collection of structural components, and the structural layout can be described explicitly via only a small number of design variables characterizing the positions and geometries of the components. The transient dynamic response of the structure and corresponding sensitivities are computed via step‐by‐step numerical integration and mode reduction technique is also employed to enhance the computational efficiency. Compared with existing works, the numerical instabilities induced by localized vibration modes can be substantially alleviated and the computational effort for direct sensitivity analysis is significantly reduced in the proposed approach. Two and three‐dimensional numerical examples considering the cases of nonproportional damping mechanism and time‐varying mass are also provided to manifest the validity of the proposed approach.

Li, Jialin↗
DOE OSTI2022

ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling

Modeling the as-solidified grain structures that form during alloy processing is a critical component in understanding process-property relationships, particularly for additive manufacturing (AM) where grain structure is very sensitive to processing conditions. While cellular automata (CA)-based models have proven able to predict aspects of microstructure for several alloys and AM process conditions, long run times and large resource sets required limit the utility and the problem size to which existing CA models can be applied. As part of the ExaAM project, an initiative within the Exascale Computing Project (ECP) to develop, test, and optimize an exascale-capable coupled and self-consistent model of AM parts, we developed ExaCA (https://github.com/LLNL/ExaCA) for the liquid–solid phase transformation in the wake of AM melt pools. The CA-based code is parallelized using MPI and the Kokkos programming model, the latter enabling simulation on both CPUs and GPUs within a single-source implementation. Here, we detail the steps taken to transform a baseline, MPI-based CA code into one that is performant on CPUs and GPUs. Performance testing of ExaCA on Summit (a pre-exascale machine at Oak Ridge National Laboratory) was used to quantify CPU–GPU speedup comparing with equal numbers of nodes. Testing showed comparable CPU performance to the MPI-only CA code and a 5-20x speedup when running AM-based test problems using GPUs. The improved performance of CA through GPU utilization and the performance portable nature of ExaCA will enable accurate part-scale modeling by harnessing the power of current and future generations of high performance computing resources. Future work will include improving the strong scaling of ExaCA on GPUs by reducing load imbalance associated with the locality of the problem, and continuing performance optimization across exascale hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Theoretical Prediction of Si 2 –Si 33 Absorption Spectra

Here, the optical absorption spectra of Si 2 –Si 33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultraviolet region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Bulk-like and Interfacial Water Dynamics in Nafion Fuel Cell Membranes Investigated with Ultrafast Nonlinear IR Spectroscopy

The water confined in the hydrophilic domains of Nafion fuel cell membranes is central to its primary function of ion transport. Water dynamics are intimately linked to proton transfer and are sensitive to the structural features and length scales of confinement. Here, ultrafast polarization-selective pump-probe and two-dimensional infrared vibrational echo (2D IR) experiments were performed on fully hydrated Nafion membranes with sodium counterions to explicate the water dynamics. Like aerosol-OT reverse micelles (AOT RMs), the water dynamics in Nafion are attributed to bulk-like core water in the central region of the hydrophilic domains and much slower interfacial water. Population and orientational dynamics of water in Nafion are slowed by polymer confinement. Comparison of the observed dynamics to those of AOT RMs helps identify local interactions between water and sulfonate anions at the interface and among water molecules in the core. This comparison also demonstrates that the well-known spherical cluster morphology of Nafion is not appropriate. Spectral diffusion of the interfacial water, which arises from structural dynamics, was obtained from the 2D IR experiments taking the core water to have dynamics similar to bulk water. Like the orientational dynamics, spectral diffusion was found to be much slower at the interface compared to bulk water. Together, the dynamics indicate slow reorganization of weakly hydrogen-bonded water molecules at the interface of Nafion. We report these results provide insights into proton transport mechanisms in fuel cell membranes, and more generally, water dynamics near the interface of confining systems.

25 ENERGY STORAGE↗
DOE OSTI2026

Modulating Operational Conditions to Mitigate Deactivation in Formate Dehydrogenation on Pd Phases

In heterogeneous catalysis, poisoning by surface-bound intermediates poses a major barrier to sustained catalyst performance in (de)hydrogenation reactions. Formate/bicarbonate systems, as liquid organic hydrogen carriers (LOHCs), offer a CO 2 -integrated, low-temperature pathway for hydrogen storage and release, making them attractive for circular energy applications. However, their lower hydrogen density and susceptibility to catalyst deactivation limit their competitiveness compared to conventional LOHCs like methylcyclohexane. Here, this study investigates the mechanistic origins of formate (HCOO – ) dehydrogenation and associated deactivation on Pd interfaces. Using density functional theory (DFT) simulations, we show that under thermocatalytic conditions, strongly bound formate accumulates on the catalyst surface (Pd(111)), blocking active sites, raising activation barriers, and leading to progressive performance loss. Because formate adsorption involves charge transfer, we exploit its sensitivity to electronic structure by modulating the electrochemical potential of the catalyst. Our results reveal that hydrogen transfer from water and formate exhibits opposing potential dependencies, providing insights into the opposing driving forces behind both catalytic activity and poisoning. To further probe this phenomenon, we examine electrochemically induced phase transitions in Pd, focusing on PdO(100) and PdH(110), which are stable under oxidizing and reducing potentials, respectively, and demonstrate enhanced dehydrogenation activity between −0.4 and 0.2 V vs standard hydrogen electrode (SHE). Complementary thermal treatments help decouple kinetic and thermodynamic contributions to intermediate binding. These findings underscore the critical role of the catalyst phase and external stimuli in dictating poison-active site interactions and highlight phase engineering as a promising strategy to mitigate deactivation. This work offers mechanistic insights and design principles for developing more resilient and efficient catalysts for LOHC applications under realistic operating conditions.

Pd phase↗
DOE OSTI2023

Imaging solid–electrolyte interphase dynamics using operando reflection interference microscopy

The quality of the solid–electrolyte interphase is crucial for the performance of most battery chemistries, but its formation dynamics during operation are not well understood due to a lack of reliable operando characterization techniques. Herein, we report a dynamic, non-invasive, operando reflection interference microscope to enable the real-time imaging of the solid–electrolyte interphase during its formation and evolution processes with high sensitivity. The stratified structure of the solid–electrolyte interphase formed during four distinct steps includes the emergence of a permanent inner inorganic layer enriched in LiF, a transient assembly of an interfacial electrified double layer and a consequent emergence of a temporary outer organic-rich layer whose presence is reversible with electrochemical cycling. Reflection interference microscope imaging reveals an inverse correlation between the thicknesses of two interphasial subcomponents, implying that the permanent inorganic-rich inner layer dictates the organic-rich outer layer formation and lithium nucleation. In conclusion, the real-time visualization of solid–electrolyte interphase dynamics provides a powerful tool for the rational design of battery interphases.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Multiplexed in-gel microfluidic immunoassays: characterizing protein target loss during reprobing of benzophenone-modified hydrogels

From whole tissues to single-cell lysate, heterogeneous immunoassays are widely utilized for analysis of protein targets in complex biospecimens. Recently, benzophenone-functionalized hydrogel scaffolds have been used to immobilize target protein for immunoassay detection with fluorescent antibody probes. In benzophenone-functionalized hydrogels, multiplex target detection occurs via serial rounds of chemical stripping (incubation with sodium-dodecyl-sulfate (SDS) and β-mercaptoethanol at 50-60 °C for ≥1 h), followed by reprobing (interrogation with additional antibody probes). Although benzophenone facilitates covalent immobilization of proteins to the hydrogel, we observe 50% immunoassay signal loss of immobilized protein targets during stripping rounds. Here, we identify and characterize signal loss mechanisms during stripping and reprobing. We posit that loss of immobilized target is responsible for ≥50% of immunoassay signal loss, and that target loss is attributable to disruption of protein immobilization by denaturing detergents (SDS) and incubation at elevated temperatures. Furthermore, our study suggests that protein losses under non-denaturing conditions are more sensitive to protein structure (i.e., hydrodynamic radius), than to molecular mass (size). We formulate design guidance for multiplexed in-gel immunoassays, including that low-abundance proteins be immunoprobed first, even when targets are covalently immobilized to the gel. We also recommend careful scrutiny of the order of proteins targets detected via multiple immunoprobing cycles, based on the protein immobilization buffer composition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Gas adsorption and light interaction mechanism in phosphorene-based field-effect transistors

Phosphorene-based field effect transistor (FET) structures were fabricated to study the gas- and photo-detection properties of phosphorene. The interplay between device performance and environmental conditions was probed and analyzed using in situ transport measurements. The device structures were exposed to different chemical and light environments to understand how they perform under different external stimuli. For the gas/molecule detection studies, inert (Ar), as well as, oxidizing (N 2 O), and reducing (H 2 and also N 2 H 4 ) agents were selected. The FET structure was exposed to these different gases, and the effect of each gas on the device resistance was measured. The study showed varying response towards different molecules. Specifically, no significant resistance change was observed upon exposure to Ar, while H 2 and N 2 H 4 were found to decrease the resistance and N 2 O had the opposite effect resulting in an increase in resistance. This work is the first demonstration for the detection of N 2 H 2 and N 2 O using a phosphorene-based system. These phosphorene-based FET structures were also found to be sensitive to light exposure. When such structure was irradiated with light, the current modulation was lost. The observed resistance changes can be explained as a result of the modulation of the Schottky barrier at the phosphorene-electrical contact interface due to the adsorbed molecules and charge transfer, and/or photo-induced carrier generation. Furthermore, the results were consistent with the transfer characteristics of V ds v s . V g .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Probing jet base emission of M87* with the 2021 Event Horizon Telescope observations

We investigate the presence and spatial characteristics of the jet base emission in M87* at 230 GHz, enabled by the significantly enhanced (u,v) coverage in the 2021 Event Horizon Telescope (EHT) observations. The integration of the 12−m Kitt Peak Telescope (USA) and NOEMA (France) stations into the array introduces two critical intermediate-length baselines to SMT (USA) and IRAM 30−m (Spain), providing sensitivity to emission structures at spatial scales of ∼250 μas and ∼2500 μas (∼ 0.02 pc and ∼ 0.02 pc). Without these new baselines, previous EHT observations of the source in 2017 and 2018 lacked the capability to constrain emission on large scales, where a “missing flux” of order ∼1 Jy is expected to reside. To probe these scales, we analyzed closure phases–robust against station-based gain calibration errors–and model the jet base emission using a simple Gaussian component offset from the compact ring emission at spatial separations > 100 μas. Our analysis revealed a Gaussian feature centered at (ΔRA ≈ 320 μ as, ΔDec. ≈ 60 μ as), projected separation of ≈ 5500 AU, with an estimated flux density of only ∼60 mJy, implying that most of the missing flux identified in previous EHT studies had to originate from different, larger scales. Brighter emission at the relevant spatial scales is firmly ruled out, and the data do not favor more complex models. This component aligns with the inferred position of the large-scale jet and is therefore physically consistent with the emission of the jet base. While our findings point to detectable jet base emission at 230 GHz, the limited coverage provided by only two intermediate baselines limits our ability to robustly reconstruct its morphology. Consequently, we treated the recovered Gaussian as an upper limit on the jet base flux density. Future EHT observations with expanded intermediate baseline coverage will be essential to constrain the structure and nature of this component with higher precision.

accretion, accretion disks↗
DOE OSTI2016

Design and performance of a spin-polarized electron energy loss spectrometer with high momentum resolution

We describe a new “complete” spin-polarized electron energy loss spectrometer comprising a spin-polarized primary electron source, an imaging electron analyzer, and a spin analyzer of the “spin-polarizing mirror” type. Unlike previous instruments, we have a high momentum resolution of less than 0.04 Å{sup −1}, at an energy resolution of 90-130 meV. Unlike all previous studies which reported rather broad featureless data in both energy and angle dependence, we find richly structured spectra depending sensitively on small changes of the primary energy, the kinetic energy after scattering, and of the angle of incidence. The key factor is the momentum resolution.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Investigating the ultraviolet photodissociation of bromocyclopropane with ultrafast electron diffraction

We have studied the photodissociation of gas-phase bromocyclopropane by 200 nm wavelength ultraviolet radiation using ultrafast electron diffraction. Bromocyclopropane is a prototypical molecule in the study of organobromides, a class of molecules that have a significant impact on atmospheric ozone depletion through their photochemistry. Here, previous studies have revealed two possible reaction pathways for the photodissociation of bromine from bromocyclopropane; either the C–Br bond dissociates, leaving behind a cyclopropyl ring, or there is a concerted opening of the cyclopropyl ring along with the C–Br bond dissociation. In this work, both our experimental and simulation results indicate that the majority of the UV-photoexcited BCP molecules (88% ± 11% in the experiment) follow the first reaction pathway, in which the cyclopropyl ring remains closed after homolytic C–Br bond cleavage. This direct bond dissociation occurs within the experimental time resolution of 270 fs. In order to differentiate between the possible reaction end-products, both of which have diffraction signals dominated by the bromine atom, a new analysis method has been employed, which is more sensitive to the structure of the end-products.

Atmospheric chemistry↗
DOE OSTI2025

Suppression of ferromagnetic correlations in hole-doped SrCo 2 As 2

We report the growth of high-quality single crystals of hole-doped composition Sr 0.95 K 0.05 Co 2 As 2 and present an investigation of its structural, electronic, thermal, and magnetic properties. Our results show that hole doping leads to a substantial suppression of ferromagnetic (FM) correlations present in SrCo 2 As 2 leading to nearly isotropic magnetic susceptibilities χ ab,c (T) of Sr 0.95 K 0.05 Co 2 As 2 . The presence of FM fluctuations is considered one of the detrimental reasons why SrCo 2 As 2 does not achieve a superconducting ground state despite having a precursor for it in the form of stripe-like antiferromagnetic fluctuations. The suppression of FM fluctuations leads to qualitative similarities between the properties of hole-doped SrCo 2 As 2 and the end member of superconducting 122 iron-arsenide family KFe 2 As 2 . Our results also infer the presence of strongly correlated electronic states in Sr 0.95 K 0.05 Co 2 As 2 . Further, they show that the electronic structure of SrCo 2 As 2 as well as this hole-doped composition is exceptionally unstable in the vicinity of Fermi level EF for small alterations in the structural parameters and sensitively depends upon the details of simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reporter-Spin-Assisted T 1 Relaxometry

A single-spin quantum sensor can quantitatively detect and image fluctuating electromagnetic fields via their effect on the sensor spin’s relaxation time, thus revealing important information about the target solid-state or molecular structures. However, the sensitivity and spatial resolution of spin relaxometry are often limited by the distance between the sensor and target. Here, we propose an alternative approach that leverages an auxiliary reporter spin in conjunction with a single-spin sensor, a diamond nitrogen-vacancy (N-V) center. We show that this approach can realize a 100-fold measurement sensitivity improvement for realistic working conditions and we experimentally verify the proposed method using a single shallow N-V center. Our work opens up a broad path of inquiry into a range of possible spin systems that can serve as relaxation sensors without the need for optical initialization and readout capabilities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Valley pumping via edge states and the nonlocal valley Hall effect in two-dimensional semiconductors

Recent experiments have studied the temperature and gate voltage dependence of nonlocal transport in bilayer graphene, identifying features thought to be associated with the two-dimensional semiconductor's bulk intrinsic valley Hall effect. Here, we use both simple microscopic tight-binding ribbon models and phenomenological bulk transport equations to emphasize the impact of sample edges on the nonlocal voltage signals. We show that the nonlocal valley Hall response is sensitive to electronic structure details at the sample edges and that it is enhanced when the local longitudinal conductivity is larger near the sample edges than in the bulk. We discuss recent experiments in light of these findings and also discuss the close analogy between electron pumping between valleys near two-dimensional sample edges in the valley Hall effect and bulk pumping between valleys due to the chiral anomaly in three-dimensional topological semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗