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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Femtoscopic correlations of identical charged pions and kaons in $pp$ collisions at $\sqrt{s}$ = 13 TeV with event-shape selection

Collective behavior has been observed in high-energy heavy-ion collisions for several decades. Collectivity is driven by the high particle multiplicities that are produced in these collisions. At the CERN Large Hadron Collider (LHC), features of collectivity have also been seen in high-multiplicity proton-proton collisions that can attain particle multiplicities comparable to peripheral Pb-Pb collisions. One of the possible signatures of collective behavior is the decrease of femtoscopic radii extracted from pion and kaon pairs emitted from high-multiplicity collisions with increasing pair transverse momentum. This decrease can be described in terms of an approximate transverse mass scaling. In the present work, femtoscopic analyses are carried out by the ALICE Collaboration on charged pion and kaon pairs produced in pp collisions at $\sqrt{s}$=13TeV from the LHC to study possible collectivity in pp collisions. The event-shape analysis method based on transverse sphericity is used to select for spherical versus jetlike events, and the effects of this selection on the femtoscopic radii for both charged pion and kaon pairs are studied. This is the first time this selection method has been applied to charged kaon pairs. An approximate transverse-mass scaling of the radii is found in all multiplicity ranges studied when the difference in the Lorentz boost for pions and kaons is taken into account. This observation does not support the hypothesis of collective expansion of hot and dense matter that should only occur in high-multiplicity events. A possible alternate explanation of the present results is based on a scenario of common emission conditions for pions and kaons in pp collisions for the multiplicity ranges studied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

An Exceptionally Stable Metal–Organic Framework Constructed from Chelate-Based Metal–Organic Polyhedra

In this paper, we report the rational design and synthesis of a new, water-stable metal-organic framework (MOF), Fe-HAF-1, constructed from supramolecular, Fe3+-hydroxamate-based polyhedra with mononuclear metal nodes. Owing to its chelate-based con-struction, Fe-HAF-1 displays exceptional chemical stability in organic and aqueous solvents over a wide pH range (pH 1-14), including in the presence of 5 M NaOH. Despite the charge-neutrality of the Fe 3+ -tris(hydroxamate) centers, Fe-HAF-1 crystals are negatively charged above pH 4. This unex-pected property is attributed to the formation of defects during crystallization that results in uncoordinated hydroxamate ligands or hydroxide-coordinated Fe centers. The anionic na-ture of Fe-HAF-1 crystals enables selective adsorption of pos-itively charged ions in aqueous solution, resulting in efficient separation of organic dyes and other charged species in a size-selective fashion. Fe-HAF-1 presents a new addition to a small group of chelate-based MOFs and provides a rare framework whose 3D connectivity is exclusively formed by metal-hydroxamate coordination.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Graphene-polyelectrolyte multilayer membranes with tunable structure and internal charge

One great advantage of graphene-polyelectrolyte multilayer (GPM) membranes is their tunable structure and internal charge for improved separation performance. In this study, we synthesized GO-dominant GPM membrane with internal negatively-charged domains, polyethyleneimine (PEI)-dominant GPM membrane with internal positively-charged domains and charge-balanced dense/loose GPM membranes by simply adjusting the ionic strength and pH of the GO and PEI solutions used in layer-by-layer membrane synthesis. A combined system of quartz crystal microbalance with dissipation (QCM-D) and ellipsometry was used to analyze the mass deposition, film thickness, and layer density of the GPM membranes. The performance of the GPM membranes were compared in terms of both permeability and selectivity to determine the optimal membrane structure and synthesis strategy. One effective strategy to improve the GPM membrane permeability-selectivity tradeoff is to assemble charge-balanced dense membranes under weak electrostatic interactions. This balanced membrane exhibits the highest MgCl 2 selectivity (~86%). Another effective strategy for improved cation removal is to create PEI-dominant membranes that provide internal positively-charged barrier to enhance cation selectivity without sacrificing water permeability. Finally, these findings shine lights on the development of a systematic approach to push the boundary of permeability-selectivity tradeoff for GPM membranes.

42 ENGINEERING↗
DOE OSTI2020

HCOOH Decomposition on Sub-Nanometer Pd 6 Cluster Catalysts: The Effect of Defective Boron Nitride Supports Through First Principles

The catalytic properties of a hexagonal boron nitride- (h-BN) supported Pd 6 sub-nanometer cluster in the context of formic acid (HCOOH) decomposition were studied by means of periodic Density Functional Theory (DFT) calculations. The effect of support defectivity – boron (h-B v N) and nitrogen (h-BN v ) monovacancies – on the competition between the formate (HCOO)- and carboxyl (COOH)-mediated decomposition pathways was analyzed. Defects are responsible for charge-transfer leading to a positively or negatively charged cluster, and open new reactive channels in which vacancy-mediated dehydrogenation pathways can occur. Pd 6 cluster reconstructions, induced by the adsorption of reaction intermediates and by the presence of monovacancies in the support, greatly stabilize the formation of CO from COOH, which could drastically decrease the selectivity towards hydrogen production. Here, a simplified descriptor-based analysis, based on selected thermochemical quantities calculated on charged cluster models, suggests that Pd 6 sub-nanometer clusters supported on pristine h-BN and h-BN v can be more selective than Pd 6 supported on defective h-B v N towards HCOOH dehydrogenation.

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

Chirality-Induced Spin Selectivity in Hybrid Organic-Inorganic Perovskite Semiconductors

The movement of charges through a chiral medium results in a spin-polarized charge current. This phenomenon, known as the chirality-induced spin selectivity (CISS) effect, enables control over spin populations without the need for magnetic components and operates at room temperature. CISS has been discovered in a range of chiral media and most prominently studied in chiral organic molecular species. Chiral hybrid organic-inorganic perovskite semiconductors combine the unique and functional aspects of inorganic semiconductors with chiral molecules. The inorganic component borrows the homochirality of the organic component to yield a unique family of highly tunable chiral semiconductors, where the enantiomeric purity is defined by the organic component. Semiconductors already form the backbone of modern-day technologies. Adding chirality and control over spin through CISS provides new avenues for creative technological development. This review is intended to be an introduction to these unique systems and the demonstrations of CISS and spin control.

14 SOLAR ENERGY↗
DOE OSTI2023

Atomic Layer Deposition for Spatial Control of Redox Reaction Selectivity

Photocatalytic water splitting holds great potential in the pursuit of the U.S. Department of Energy's Hydrogen Shot initiative to bring the cost of H2 to $1/kg by 2031. A key challenge in the development of photocatalysts is increasing their overall solar-to-hydrogen efficiency by enhancing charge separation yields and redox selectivity. In this work, we use area selective ALD of oxide films to develop tunable interphase layers for selective oxidation and reduction reactions on a single substrate. This presentation details initial synthesis and characterization of Pt- and Au-based planar thin film electrodes in which Au regions were deactivated towards ALD growth through self-assembled thiol monolayers. The suppression of TiO2 ALD selectivity of thiols was assessed through ellipsometry, X-ray photoelectron spectroscopy (XPS), and cyclic voltammetry. A patterned planar sample comprised of interdigitated arrays of Au and Pt, used as a surrogate for a photocatalyst particle containing two different co-catalysts, was exposed to ALD growth and removal of the inhibitor species. Scanning electrochemical microscopy (SECM) was used then to probe the local activity of different regions of the patterned surface towards the hydrogen evolution reaction (HER) and iron oxidation and correlated with the ionic and e- blocking effects of the area selective ALD coating. We will also detail the application of these findings to the ongoing development of 3D, particle-based photocatalysts.

atomic layer deposition↗
DOE OSTI2020

High accuracy in-situ direct gas analysis of Li-ion batteries

Cycling of lithium-ion batteries containing Ni-rich NMC cathodes at high voltage involves intense gas generation. From the safety standpoint, it is critical to understand how different gas species respond to changes of upper cut-off voltages. In this manuscript, we introduce a novel experimental set up for real-time analysis of gas generation in prismatic pouch cells. In a typical experiment, a lithium-ion pouch cell is directly connected to a quadruple mass spectrometer by glass capillary. Pressure difference helps move the generated gases to the mass spectrometer column for full analysis. The gaseous species are probed during both formation cycle and aging cycles in Li-ion pouch cells comprising NMC811 cathode and graphite anode. The gases are generated upon the creation of the solid electrolyte interphase on graphite during the first formation charge. Besides ethylene gas, C 2 H 4 , whose occurrence is related to the decomposition of ethylene carbonate, a minor solvent decomposition happened at a lower voltage is demonstrated to be associated with residue water on the electrode. For aging cycles, three upper cut-off voltages have been selected to investigate the gas evolution behavior upon charging to 4.2, 4.4 and 4.6 V. Higher upper cut-off voltages do not affect the amount of O 2 measured as a part of the generated oxygen could have reacted with electrolytes. Quite similar and low amounts of O 2 remain in the cells upon charging to the selected cut-off voltages. On the other hand, the generation of CO 2 has been found to be very sensitive to upper cut-off voltage. During similar aging cycles, 6167 nmol $g_{NMC}^{-1}$ of CO 2 is generated at 4.6 V, versus 1650 nmol $g_{NMC}^{-1}$ of CO 2 at 4.4 V, versus 91 nmol $g_{NMC}^{-1}$ of CO 2 at 4.2 V.

25 ENERGY STORAGE↗
DOE OSTI2020

One Structure, Two Elements—LuGe 2 Superconductor vs Ordinary Metallic Conductor LuSn 2 . A Case Study on How Site-Selective Germanium for Tin Atom Substitution Leads to Modulating of the Charge Distribution

The substitution of chemically similar elements in a given crystal structure is an effective way to enhance physical properties, but the understanding on such improvements is usually impeded because the substitutions are random, and the roles of the different atoms cannot be distinguished by crystallographic symmetry. Herein, we provide a detailed crystallographic analysis and property measurements for the continuous solid solutions LuGe x Sn 2–x (0 < x < 2). The results show that there is no apparent change of the global symmetry, with the end-members LuGe 2 and LuSn 2 , as well as the intermediate LuGe x Sn 2–x compositions adopting the ZrSi 2 type structure (space group Cmcm, Pearson index oC12). Yet, the refinements of the crystal structures from single-crystal X-ray diffraction data show that Ge–Sn atom substitutions are not random, but occur preferentially at the zig-zag chain. The patterned distribution of two group 14 elements leads to a significant variation in chemical bonding and charge ordering within the other structural fragment, the 2D square nets, thereby resulting in tuned electron transport. The enhancement is greater than the typical Bloch-Gruneisen model, and more akin to the parallel-resistor model. Magnetization measurements on single crystals show bulk superconductivity in all LuGe x Sn 2–x samples with shielding fractions as high as 90%. Specific heat data confirm the effect to originate from residual metallic tin in the material, indicating that Sn atom substitutions in the 2D square nets cause disruptions of the hypervalent bonding and local anisotropy, which ultimately leads to vanishing of the superconducting state in the end-member LuGe 2 . This work sheds light on how the complexity in chemical interactions by two different carbon congeners leads to changes in the physical properties and how they can be correlated with the induced charge distribution. Furthermore, these studies also provide a general approach to modulation of charge density, and thus, of emerging physical properties in other classes of intermetallic systems based on the main-group elements of groups 13 to 15.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Recent advancements in chiral spintronics: from molecular-level insights to device applications. A prospect based on the interplay between physical and chemical properties of chiral systems

This review discusses recent advancements in chiral-based spin-electronic devices achieved using suitable combinations of organic, inorganic and hybrid materials. The focus is on how chirality can be effectively used to control spin in practical applications, particularly in spintronic sensors and consumer devices. Interestingly, the underlying mechanism for this control is the chiral-induced spin selectivity (CISS) effect, which links the structural chirality of a material to its spin-selective electronic transport properties. The CISS effect arises from the observation that charge transmission in chiral systems is spin selective. Experimental evidence suggests a relationship between electron spin and the structural handedness of the material. In conclusion, this unique structure-transport relationship can be exploited to design a wide range of spintronics devices, including memory, transistors, logic gates and molecular q-bits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spatiotemporal Formation and Growth Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution

We have directly observed the in situ self-assembly kinetics of polyelectrolyte complex (PEC) micelles by synchrotron time-resolved small-angle X-ray scattering, equipped with a stopped-flow device that provides millisecond temporal resolution. A synthesized neutral-charged diblock polycation and homopolyanion that we have previously investigated as a model charge-matched, core-shell micelle system were selected for this work. The initial micellization of the oppositely charged polyelectrolytes was completed within the dead time of mixing of 100 ms, followed by micelle growth and equilibration up to several seconds. By combining the structural evolution of the radius of gyration (R-g) with complementary molecular dynamics simulations, we show how the self-assemblies evolve incrementally in size over time through a two-step kinetic process: first, oppositely charged polyelectrolyte chains pair to form nascent aggregates that immediately assemble into spherical micelles, and second, these PEC micelles grow into larger micellar entities. Furthermore, this work has determined one possible kinetic pathway for the initial formation of PEC micelles, which provides useful physical insights for increasing fundamental understanding self-assembly dynamics, driven by polyelectrolyte complexation that occurs on ultrafast time scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Inverse chirality-induced spin selectivity effect in chiral assemblies of π -conjugated polymers

Coupling of spin and charge currents to structural chirality in non-magnetic materials, known as chirality-induced spin selectivity, is promising for application in spintronic devices at room temperature. Although the chirality-induced spin selectivity effect has been identified in various chiral materials, its Onsager reciprocal process, the inverse chirality-induced spin selectivity effect, remains unexplored. Here we report the observation of the inverse chirality-induced spin selectivity effect in chiral assemblies of π-conjugated polymers. Using spin-pumping techniques, the inverse chirality-induced spin selectivity effect enables quantification of the magnitude of the longitudinal spin-to-charge conversion driven by chirality-induced spin selectivity in different chiral polymers. By widely tuning conductivities and supramolecular chiral structures via a printing method, we found a very long spin relaxation time of up to several nanoseconds parallel to the chiral axis. Furthermore, our demonstration of the inverse chirality-induced spin selectivity effect suggests possibilities for elucidating the puzzling interplay between spin and chirality, and opens a route for spintronic applications using printable chiral assemblies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Charge Transfer Properties of Heterostructures Formed by Bi 2 O 2 Se and Transition Metal Dichalcogenide Monolayers

Atomically thin bismuth oxyselenide (Bi 2 O 2 Se) exhibits attractive properties for electronic and optoelectronic applications, such as high charge-carrier mobility and good air stability. Recently, the development of Bi 2 O 2 Se-based heterostructures have attracted enormous interests with promising prospects for diverse device applications. Although the electrical properties of Bi 2 O 2 Se-based heterostructures have been widely studied, the interlayer charge transfer in these heterostructures remains elusive, despite its importance in harnessing their emergent functionalities. Here, a comprehensive experimental investigation on the interlayer charge transfer properties of two heterostructures formed by Bi 2 O 2 Se and representative transition metal dichalcogenides (namely, WS 2 /Bi 2 O 2 Se and MoS 2 /Bi 2 O 2 Se) is reported. In this work, Kelvin probe force microscopy is used to measure the work functions of the samples, which are further employed to establish type-II band alignment of both heterostructures. Photoluminescence quenching is observed in each heterostructure, suggesting high charge transfer efficiency. Time-resolved and layer-selective pump–probe measurements further prove the ultrafast interlayer charge transfer processes and formation of long-lived interlayer excitons. These results establish the feasibility of integrating 2D Bi 2 O 2 Se with other 2D semiconductors to fabricate heterostructures with novel charge transfer properties and provide insight for understanding the performance of optoelectronic devices based on such 2D heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Search for long-lived charged particles using large specific ionisation loss and time of flight in 140 fb −1 of pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

This paper presents a search for massive, charged, long-lived particles with the ATLAS detector at the Large Hadron Collider using an integrated luminosity of 140 fb −1 of proton-proton collisions at $\sqrt{s}$ = 13 TeV. These particles are expected to move significantly slower than the speed of light. In this paper, two signal regions provide complementary sensitivity. In one region, events are selected with at least one charged-particle track with high transverse momentum, large specific ionisation measured in the pixel detector, and time of flight to the hadronic calorimeter inconsistent with the speed of light. In the other region, events are selected with at least two tracks of opposite charge which both have a high transverse momentum and an anomalously large specific ionisation. The search is sensitive to particles with lifetimes greater than about 3 ns with masses ranging from 200 GeV to 3 TeV. The results are interpreted to set constraints on the supersymmetric pair production of long-lived R-hadrons, charginos and staus, with mass limits extending beyond those from previous searches in broad ranges of lifetime.

beyond Standard Model↗
DOE OSTI2021

Exploiting Fixed Charge to Control Schottky Barrier Height in Si|Al 2 O 3 |MoO x – based Tunnel Diodes

The insertion of a tunneling atomic layer deposited (ALD) Al 2 O 3 film between MoO x and p-type Si has been studied to investigate Schottky barrier height tunability with varied negative fixed charge density. This work seeks to increase the hole-selectivity of MoO x -based contacts through manipulation of interface fixed charge. Fixed charge density and interface trap state densities are determined as a function of alumina processing conditions in metal-oxide-semiconductor capacitors (MOSCAPs). Schottky barrier heights were determined from Mott-Schottky analysis of tunnel diodes. An alumina deposition temperature of 80°C and post-deposition annealing at 425°C yielded the highest magnitude of negative fixed charge density (-3.5 × 10 12 q . cm –2 ). High deposition temperature and/or post-deposition annealing produced the lowest interface trap state density (1 × 10 12 eV -1 . cm –2 ). On p-type silicon, Schottky barrier height minimization was not clearly correlated with increasing fixed charge density. However, on n-type silicon, a significant increase in Schottky barrier height was evident (~0.8 eV to > 1 eV) and is attributed to the large negative fixed charge. Here, the findings from this work indicate that Schottky barrier height in carrier selective contacts can be tuned by electrostatic engineering of the SiO x |Al 2 O 3 interface.

aluminum oxide↗
DOE OSTI2021

Supply voltage decoupling circuits for voltage droop mitigation

Circuits and methods are provided for utilizing decoupling capacitors to mitigate voltage droop on power supply lines of a power distribution network. A power supply line is capacitively decoupled using a first decoupling capacitor connected to the power supply line and charged to a first voltage level of the power supply line. A second decoupling capacitor is pre-charged to a second voltage level greater than the first voltage level and held in standby. A control circuit determines or predicts an occurrence of a droop event in which the first voltage decreases to a level which is at or below a droop threshold voltage level, and selectively connects the pre-charged second decoupling capacitor to the power supply line to source additional boosting current through discharging of the second decoupling capacitor and thereby capacitively decouple the power supply line using the higher second voltage and additional boosting current.

Zhang, Xin↗
DOE OSTI2025

Measurement of the inclusive isolated-photon production cross section in pp and Pb–Pb collisions at $\mathbf {\sqrt{\textit{s}_{NN }} = 5.02}$ TeV

The ALICE Collaboration at the CERN LHC has measured the inclusive production cross section of isolated photons at midrapidity as a function of the photon transverse momentum (p$^{γ}_{T}$), in Pb–Pb collisions in different centrality intervals, and in pp collisions, at centre-of-momentum energy per nucleon pair of $\sqrt{s_{NN}}$ = 5.02 TeV. The photon transverse momentum range is between 10–14 and 40–140 GeV/c, depending on the collision system and on the Pb–Pb centrality class. The result extends to lower p$^{γ}_{T}$ than previously published results by the ATLAS and CMS experiments at the same collision energy. The covered pseudorapidity range is |η γ | < 0.67. The isolation selection is based on a charged particle isolation momentum threshold p$^{iso, ch}_{T}$ GeV/c within a cone of radii R = 0.2 and 0.4. The nuclear modification factor is calculated and found to be consistent with unity in all centrality classes, and also consistent with the HG-PYTHIA model, which describes the event selection and geometry biases that affect the centrality determination in peripheral Pb–Pb collisions. The measurement is compared to next-to-leading order perturbative QCD calculations and to the measurements of isolated photons and Z 0 bosons from the CMS experiment, which are all found to be in agreement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Efficient interlayer electron transfer in a MoTe 2 /WS 2 /MoS 2 trilayer heterostructure

Electron transfer and carrier dynamics in MoTe 2 /WS 2 /MoS 2 trilayer heterostructures are investigated by transient absorption and photoluminescence measurements. Monolayer flakes of MoTe 2 , WS 2 , and MoS 2 are obtained by mechanical exfoliation from their bulk crystals and are used to fabricate the heterostructures by a dry-transfer technique. Here, photoluminescence spectroscopic measurements indicate that the recombination of the MoS 2 and WS 2 intralayer excitons is significantly suppressed in the heterostructure, illustrating the efficient interlayer charge transfer processes. Layer-selective time-resolved differential reflectance measurements show that the electrons excited in MoTe 2 can transfer to MoS 2 within 0.3 ps. The transferred electrons show a long lifetime of several hundred picoseconds due to their slow recombination with the spatially separated holes that reside in MoTe 2 . Furthermore, the charge transfer and recombination processes are weakly dependent on the injected carrier density. These results demonstrate the feasibility of constructing van der Waals multilayer heterostructures involving the infrared-sensitive MoTe 2 with emergent properties and provide important information to quantify the performance of MoTe 2 - based devices.

2D materials↗
DOE OSTI2021

Measurement of charged-current $\nu_{\mu}$ and $\nu_e$ interactions with wire-cell in MicroBooNE towards a search for low-energy $\nu_e$ excess

This technote summarizes the existing work in searching for $\nu_e$ low-energy excess (eLEE) in MicroBooNE Booster Neutrino Beam (BNB) data stream based on the Wire-Cell event reconstruction paradigm. The charged-current $\nu_{\mu}$ and $\nu_e$ events are selected from the 5.3e19 POT data from the BNB beam and 2.06e20 POT data from Neutrinos at the Main Injector (NuMI) beam. The charged-current $\nu_e$ selection results from the BNB data that are sensitive to the eLEE search are not included. Various comparisons between data and Monte Carlo predictions are performed to validate the overall model and demonstrate the power of the analysis techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗