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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electrostatic steering and beamlet aiming in large neutral beam injectors

Neutral beam injection is the main method for plasma heating in magnetic confinement fusion devices. In high energy injector (E>100 keV/amu), neutrals are obtained with reasonable efficiency by conversion of negative ions (H- or D-) via electron detachment reactions. In the case of ITER injectors, which shall operate at 1 MeV, a total ion current of ∼ 40 A is required to satisfy the heating power demand. Gridded electrodes are therefore used in the accelerator, so that 1280 negative ion beamlets are accelerated together. A carefully designed aiming system is required to control the beamlet trajectories, and to deliver their power on a focal point located several meters away from the beam source. In nowadays injectors, the aiming is typically obtained by aperture offset technique or by grid shaping. This paper discuss an alternative concept of beamlets aiming, based on an electrostatic ”steerer” to be placed at the end of the accelerator. A feasibility study of this component is also presented, and its main advantages and drawbacks with respect to other methods are discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Highly selective electrocatalytic CO 2 reduction to ethanol by metallic clusters dynamically formed from atomically dispersed copper

Direct electrochemical conversion of CO 2 to ethanol offers a promising strategy of lowering CO 2 emission while storing energy from renewable electricity. However, current electrocatalysts offer only limited selectivity toward ethanol. Here we report a copper catalyst synthesized by a unique Cu-Li amalgm method over a commercial carbon support that achieved Faradaic efficiency (FE) higher than 91% at -0.7 V (RHE) and the active potential as low as -0.4 V (RHE) during direct electrocatalytic CO 2 -to-ethanol conversion. The catalyst also demonstrated stability over an extended period of operation. A strong correlation between the catalytic selectivity and the initial Cu atoms dispersion was found and Operando X-ray absorption spectroscopy identified a dynamic and reversible transformation from atomically dispersed copper atoms to Cu n (n = 3 and 4) under the electrochemical reaction. Frist-principles calculations further elucidate the possible catalytic mechanism of CO 2 reduction over Cu n .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Full-wave feasibility study of anti-radar diagnostic of magnetic field based on O-X mode conversion and oblique reflectometry imaging

An innovative millimeter wave diagnostic is proposed to measure the local magnetic field and edge current as a function of the minor radius in the tokamak pedestal region. The idea is to identify the direction of minimum reflectivity at the O-mode cutoff layer. Correspondingly, the transmissivity due to O-X mode conversion is maximum. That direction, and the angular map of reflectivity around it, contains information on the magnetic field vector B at the cutoff layer. Probing the plasma with different wave frequencies provides the radial profile of B. Full-wave finite-element simulations are presented here in 2D slab geometry. Modeling confirms the existence of a minimum in reflectivity that depends on the magnetic field at the cutoff, as expected from mode conversion physics, giving confidence in the feasibility of the diagnostic. The proposed reflectometric approach is expected to yield superior signal-to-noise ratio and to access wider ranges of density and magnetic field, compared with related radiometric techniques that require the plasma to emit electron Bernstein waves. Due to computational limitations, frequencies of 10-20 GHz were considered in this initial study. Frequencies above the edge electron-cyclotron frequency (f > 28 GHz here) would be preferable for the experiment, because the upper hybrid resonance and right cutoff would lie in the plasma, and would help separate the O-mode of interest from spurious X-waves.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Periodic subsystem density-functional theory

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Growth of graphene films from non-gaseous carbon sources

In various embodiments, the present disclosure provides methods of forming graphene films by: (1) depositing a non-gaseous carbon source onto a catalyst surface; (2) exposing the non-gaseous carbon source to at least one gas with a flow rate; and (3) initiating the conversion of the non-gaseous carbon source to the graphene film, where the thickness of the graphene film is controllable by the gas flow rate. Additional embodiments of the present disclosure pertain to graphene films made in accordance with the methods of the present disclosure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Process Intensification for Electrochemical Utilization of CO 2

The conversion of CO 2 to value-added products is an attractive approach for reducing the cost of CO 2 capture. Formic acid (FA) is a multipurpose industrial chemical feedstock for formic acid fuel cells, additives in the textile and agricultural sectors, cleaning products, and corrosion inhibitors. FA can be produced directly from CO 2 via a two-electron process facilitated with DC electricity supplied via renewable/intermittent power sources [1]. The state-of-the-art method for industrial FA production is the Kemira process, which uses methanol, sodium methoxide, and CO to produce methyl formate that is subsequently hydrolyzed to formic acid. Conversely, an electrochemical approach reduces the number of chemical input for FA production, but conventional electrochemical processes for CO 2 reduction to FA continue to suffer from selectivity issues where the electrocatalyst produces a wide range of products. These competing products include FA, hydrogen, carbon monoxide, methanol, and methane that reduce faradaic efficiency by up to 50% [2]. The CAER-Andora process features an enzymatic catalyst with high selectivity for FA production with turn-over-frequency >85 s-1. The CAER-Andora process combines an electrochemical cell that features graphite electrodes and an electrochemically facile charge mediator, combined with an immobilized proprietary catalyst inside a FA production cell. These processes work together to 1) reduce faradaic inefficiencies by producing only FA, 2) protect the valuable catalyst from deactivation by overpotentials, and 3) provide a modular system configuration that facilitates independent optimization of the electrochemical and production cells. Operating at <3 V, the CAER-Andora process currently produces ~1 mM FA/hour with >90% CO2 to FA conversion in the production cell, and progress towards the intensification of the CO 2 utilization process will be discussed.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Measuring the flatband potential in 2D semiconductors: Pitfalls and a possible SECCM solution

The flatband potential (V fb ) is a critical parameter in semiconductor electrochemistry, defining the potential at which no excess charge exists at the semiconductor/electrolyte interface. It serves as a key reference for interpreting charge transfer kinetics and current–voltage behavior. However, conventional methods like Mott–Schottky analysis fail for atomically thin 2D materials due to the breakdown of the depletion approximation. This perspective examines the limitations of traditional V fb measurements for 2D semiconductors and the experimental challenges that arise. To address these issues, we propose using scanning electrochemical cell microscopy (SECCM) to spatially resolve the potential of zero charge (V pzc ), equivalent to V fb . This approach mitigates sample heterogeneity issues, such as pinholes or multilayer defects, and offers a pathway to more accurate electrochemical characterization. Ultimately, this method will enhance understanding of current–potential behavior in 2D materials, supporting the design of advanced systems for photoelectrocatalysis, energy conversion, and sensing.

2D semiconductors↗
DOE OSTI2024

Rapid mapping of electrochemical processes in energy-conversion devices

Electrochemical impedance spectroscopy (EIS) is ubiquitously applied to identify physicochemical processes governing the performance of energy-conversion devices. However, deconvolution and interpretation of impedance phenomena are limited by measurement throughput and a dearth of scalable analysis methods. Here, we demonstrate an approach to quickly collect and coherently analyze large volumes of electrochemical data. In this study, we accelerate impedance characterization by combining rapid measurements in time and frequency domains, which are interpretably transformed using the distribution of relaxation times (DRT) and a new distribution of phasances (DOP) model. This method provides excellent agreement with EIS and decreases measurement time by an order of magnitude. High-throughput spectra are then distilled into detailed electrochemical maps. This approach is applied to a Li-ion battery and a protonic ceramic electrochemical cell as practical case studies, demonstrating how mapping can richly characterize physicochemical relationships that are difficult to decipher with conventional measurement and analysis methods.

25 ENERGY STORAGE↗
DOE OSTI2016

Theoretical insights into the selective oxidation of methane to methanol in copper-exchanged mordenite

Selective oxidation of methane to methanol is one of the most difficult chemical processes to perform. A potential group of catalysts to achieve CH 4 partial oxidation are Cu-exchanged zeolites mimicking the active structure of the enzyme methane monooxygenase. However, the details of this conversion, including the structure of the active site, are still under debate. In this contribution, periodic density functional theory (DFT) methods were employed to explore the molecular features of the selective oxidation of methane to methanol catalyzed by Cu-exchanged mordenite (Cu-MOR). We focused on two types of previously suggested active species, CuOCu and CuOOCu. Our calculations indicate that the formation of CuOCu is more feasible than that of CuOOCu. In addition, a much lower C–H dissociation barrier is located on the former active site, indicating that C–H bond activation is easily achieved with CuOCu. We calculated the energy barriers of all elementary steps for the entire process, including catalyst activation, CH 4 activation, and CH 3 OH desorption. Finally, our calculations are in agreement with experimental observations and present the first theoretical study examining the entire process of selective oxidation of methane to methanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Wavelength conversion through plasmon-coupled surface states

Surface states generally degrade semiconductor device performance by raising the charge injection barrier height, introducing localized trap states, inducing surface leakage current, and altering the electric potential. We show that the giant built-in electric field created by the surface states can be harnessed to enable passive wavelength conversion without utilizing any nonlinear optical phenomena. Photo-excited surface plasmons are coupled to the surface states to generate an electron gas, which is routed to a nanoantenna array through the giant electric field created by the surface states. The induced current on the nanoantennas, which contains mixing product of different optical frequency components, generates radiation at the beat frequencies of the incident photons. We utilize the functionalities of plasmon-coupled surface states to demonstrate passive wavelength conversion of nanojoule optical pulses at a 1550 nm center wavelength to terahertz regime with efficiencies that exceed nonlinear optical methods by 4-orders of magnitude.

42 ENGINEERING↗
DOE OSTI2019

High-throughput 3D reconstruction of stochastic heterogeneous microstructures in energy storage materials

Abstract Stochastic heterogeneous microstructures are widely applied in structural and functional materials, playing a crucial role in determining their performance. X-ray tomography and focused ion beam serial sectioning are frequently used methods to reconstruct three-dimensional (3D) microstructures, yet are demanding techniques and are resolution-limited. Here, a high-throughput multi-stage 3D reconstruction method via distance correlation functions is developed using a single representatively large-sized 2D micrograph for stochastic microstructures, and verified by X-ray micro-tomography datasets of isotropic and anisotropic solid oxide fuel cell electrodes. This method provides an economic, easy-to-use and high-throughput approach for reconstructing stochastic heterogeneous microstructures for energy conversion and storage devices, and can readily be extended to other materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Diverse lattice dynamics in ternary Cu-Sb-Se compounds

Searching and designing materials with extremely low lattice thermal conductivity (LTC) has attracted considerable attention in material sciences. Here we systematically demonstrate the diverse lattice dynamics of the ternary Cu-Sb-Se compounds due to the different chemical-bond environments. For Cu 3 SbSe 4 and CuSbSe 2 , the chemical bond strength is nearly equally distributed in crystalline bulk and all the atoms are constrained to be around their equilibrium positions. Their thermal transport behaviors are well interpreted by the perturbative phonon-phonon interactions. While for Cu 3 SbSe 3 with obvious chemical-bond hierarchy, one type of atoms is weakly bonded with surrounding atoms, which leads the structure to the part-crystalline state. The part-crystalline state makes a great contribution to the reduction of thermal conductivity that can only be effectively described by including a rattling-like scattering process in addition to the perturbative method. Current results may inspire new approaches to designing materials with low lattice thermal conductivities for high-performance thermoelectric conversion and thermal barrier coatings.

Science & Technology - Other Topics↗
DOE OSTI2015

Role of direct electron-phonon coupling across metal-semiconductor interfaces in thermal transport via molecular dynamics

Motivated by significant interest in metal-semiconductor and metal-insulator interfaces and superlattices for energy conversion applications, we developed a molecular dynamics-based model that captures the thermal transport role of conduction electrons in metals and heat transport across these types of interface. Key features of our model, denoted eleDID (electronic version of dynamics with implicit degrees of freedom), are the natural description of interfaces and free surfaces and the ability to control the spatial extent of electron-phonon (e-ph) coupling. Non-local e-ph coupling enables the energy of conduction electrons to be transferred directly to the semiconductor/insulator phonons (as opposed to having to first couple to the phonons in the metal). We characterize the effect of the spatial e-ph coupling range on interface resistance by simulating heat transport through a metal-semiconductor interface to mimic the conditions of ultrafast laser heating experiments. Direct energy transfer from the conduction electrons to the semiconductor phonons not only decreases interfacial resistance but also increases the ballistic transport behavior in the semiconductor layer. These results provide new insight for experiments designed to characterize e-ph coupling and thermal transport at the metal-semiconductor/insulator interfaces.

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

Signatures of Cooper pair dynamics and quantum-critical superconductivity in tunable carrier bands

Different superconducting pairing mechanisms are markedly distinct in the underlying Cooper pair kinematics. Quantum-critical soft modes drive pairing interactions in which the pair scattering processes are highly collinear and can be classified into two categories: forward scattering and backscattering. Conversely, in conventional phonon mechanisms, Cooper pair scattering is of a generic noncollinear character. In this study, we present a method to discern the kinematic type by observing the evolution of superconductivity while adjusting the Fermi surface geometry. To demonstrate our approach, we utilize the recently reported phase diagrams of untwisted graphene multilayers. Our analysis connects the emergence of superconductivity at “ghost crossings” of Fermi surfaces in distinct valleys to the pair kinematics of a backscattering type. Together with the observed nonmonotonic behavior of superconductivity near its onset (sharp rise followed by a drop), it lends strong support to a particular quantum-critical superconductivity scenario in which pairing is driven by intervalley coherence fluctuations. These findings offer direct insights into the genesis of pairing in these systems, providing compelling evidence for the electron–electron interactions driving superconductivity. More broadly, our work highlights the potential of tuning bands via ghost crossings as a promising means of boosting superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Collective Modes in Multilayer Graphene/𝛼−RuCl 3 Heterostructures

Collective modes in multilayer graphene, such as plasmons and phonons, exhibit sensitivity to displacement fields and interlayer coupling, distinguishing them from their counterparts in single-layer graphene. Here, we engineer collective modes in charge-transfer heterostructures composed of multilayer graphene and 𝛼−RuCl 3 . In heterostructures with a single 𝛼−RuCl 3 interface, the charge transfer generates displacement fields up to 7 V/nm at the interface between 𝛼−RuCl 3 and the adjacent graphene layer—the highest value achieved through charge-transfer methods. As a result of the broken inversion symmetry, we discover enhanced nonlinear optical response and modified phonon selection rules. Conversely, we find that multilayer graphene sandwiched between two 𝛼−RuCl 3 flakes causes displacement fields to cancel. There, we achieve carrier densities as high as 8 ×10 13 cm −2 in multilayer graphene and restore the phonon selection rules to their unperturbed state. Meanwhile, we demonstrate that plasmonic properties derive from the depletion of multiple valence bands. As a result of the quasilinear band dispersion, these “Dirac multiband plasmons” are relatively unaffected by displacement fields. On the other hand, the inverted heterostructure sequence—two multilayer graphene sheets encapsulating 𝛼−RuCl 3 —activates significant alteration of the plasmons via interlayer plasmon-plasmon coupling. Hence, multilayer graphene and 𝛼−RuCl 3 heterostructures offer a gate-free platform for engineering collective modes derived from inversion symmetry and interlayer coupling.

Moore, Samuel L. [Columbia University, New York, N↗
DOE OSTI2019

Remedial Treatment of Corroded Iron Objects by Environmental Aeromonas Isolates

Using bacteria to transform reactive corrosion products into stable compounds represents an alternative to traditional methodsployed in iron conservation. Two environmental Aeromonas strains (CA23 and CU5) were used to transform ferric iron corrosion products (goethite and lepidocrocite) into stable ferrous iron-bearing minerals (vivianite and siderite). A genomic and transcriptomic approach was used to analyze the metabolic traits of these strains and to evaluate their pathogenic potential. Although genes involved in solid-phase iron reduction were identified, key genes present in other environmental iron-reducing species are missing from the genome of CU5. Several pathogenicity factors were identified in the genomes of both strains, but none of these was expressed under iron reduction conditions. Additional in vivo tests showed hemolytic and cytotoxic activities for strain CA23 but not for strain CU5. Both strains were easily inactivated using ethanol and heat. Nonetheless, given a lesser potential for a pathogenic lifestyle, CU5 is the most promising candidate for the development of a bio-based iron conservation method stabilizing iron corrosion. Based on all the results, a prototype treatment was established using archaeological items. On those, the conversion of reactive corrosion products and the formation of a homogenous layer of biogenic iron minerals were achieved. This study shows how naturally occurring microorganisms and their metabolic capabilities can be used to develop bio-inspired solutions to the problem of metal corrosion.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Electron Energy Conversion to EUV Radiation in the K{sub α} Line of Be in the “Shooting Through” Geometry

A model is presented and the interaction of accelerated electrons with atoms in a thin film “shooting through” Be target is theoretically described. The algorithm is based on the Monte Carlo simulation of the electron motion in the target accompanied by energy losses in elastic and inelastic interactions. The conversion of the electron energy to the radiation energy in the 11.4-nm K{sub α} line of Be and the emission spectrum are calculated. The maximum conversion efficiency to the solid angle 4π CE = 3.0 × 10{sup –4} is achieved for the electron energy E{sub e} = 2.0 keV and a 40-nm-thick freely suspended beryllium film. 200-nm and 400-nm-thick films were experimentally investigated. The maximum conversion efficiency to the solid angle 4π for a 200‑nm-thick film and the electron energy E{sub e} = 2.75 keV was CE{sub exp} = 9.2 × 10{sup –5}, whereas the calculated value was CE{sub calc} = 2.5 × 10{sup –4}. The observed discrepancy between the theory and experiment is explained in the paper.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Constraining the $\overline{K}$N coupled channel dynamics using femtoscopic correlations at the LHC

The interaction of K – with protons is characterised by the presence of several coupled channels, systems like $\overline{K}$ 0 n and πΣ with a similar mass and the same quantum numbers as the K – p state. The strengths of these couplings to the K – p system are of crucial importance for the understanding of the nature of the Λ(1405) resonance and of the attractive K – p strong interaction. In this article, we present measurements of the K – p correlation functions in relative momentum space obtained in pp collisions at $\sqrt{s}$=13 Te, in p–Pb collisions at $\sqrt{s_{NN}}$= 5.02 Te, and (semi)peripheral Pb–Pb collisions at $\sqrt{s_{NN}}$= 5.02 Te. The emitting source size, composed of a core radius anchored to the K + p correlation and of a resonance halo specific to each particle pair, varies between 1 and 2 fm in these collision systems. The strength and the effects of the $\overline{K}$ 0 n and πΣ inelastic channels on the measured K – p correlation function are investigated in the different colliding systems by comparing the data with state-of-the-art models of chiral potentials. A novel approach to determine the conversion weights ω, necessary to quantify the amount of produced inelastic channels in the correlation function, is presented. In this method, particle yields are estimated from thermal model predictions, and their kinematic distribution from blast-wave fits to measured data. The comparison of chiral potentials to the measured K – p interaction indicates that, while the πΣ –K – p dynamics is well reproduced by the model, the coupling to the $\overline{K}$ 0 n channel in the model is currently underestimated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗