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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Amorphous CeO 2 –Cu Heterostructure Enhances CO 2 Electroreduction to Multicarbon Alcohols

Electrochemical conversion of carbon dioxide (CO 2 ) gas to value-added chemicals such as multicarbon (C 2+ ) alcohols is a promising and attractive decarbonization strategy. However, there are tremendous challenges in tuning the intrinsic activity and selectivity of the catalysts to produce C 2+ alcohols. In this work, we prepared a CeO 2 –Cu composite catalyst via a combination of metallurgy and dealloying method. The interfacial sites of amorphous CeO 2 –Cu heterostructure improve the adsorption of key reaction intermediates *CO and promote the C–C coupling. Significantly, they also stabilize *CH 2 CHO at the bifurcation step, steering the reaction pathway toward the formation of C 2+ alcohols over ethylene. The CeO 2 –Cu catalyst achieves a remarkable faradaic efficiency of 32.9% ± 2.6% for C 2+ alcohols at -0.6 V vs RHE. Overall, this work demonstrates an effective strategy of improving the intrinsic activity and selectivity of the Cu-based catalysts for the generation of C 2+ alcohols.

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

Excitation Laser Energy Dependence of the Gap-Mode TERS Spectra of WS 2 and MoS 2 on Silver

In this work we present a systematic study of the dependence of the gap mode tip-enhanced Raman scattering (TERS) response of the mono- and bi-layer WS 2 and MoS 2 on silver as a function of the excitation laser energy in a broad spectral range from 473nm to 830 nm. For this purpose, we collected consecutive TERS maps of the same area in the sample containing mono-and bi-layer regions with the same TERS probe with 6 different excitation lasers. To decrease the number of collected TERS maps, we used for the first time to the best of our knowledge, concurrent excitation and collection with two lasers simultaneously. We found that the E 2g /A 1g peak intensity ratio for the bilayer WS 2 @Ag and the ratio of the A’/A 1g peak intensity of the out-of-plane mode for the mono- and the bilayer, change in a significantly non-monotonous way as the excitation laser energy is swept from 1.58 eV to 2.62 eV. The former ratio increases at energies corresponding to A and B excitons (~2.0 eV and 2.4 eV correspondingly) in bilayer WS 2 . The absolute intensity of the A’ peak in the monolayer, and correspondingly the A’/A 1g ratio, is surprisingly high at lower excitation energies, but dips dramatically at the energy corresponding to the A exciton, being restored partially in between A and B excitons, but still showing the descending trend as the excitation laser energy increases. A somewhat similar picture was observed in mono- and bi-layers of MoS 2 @Ag, though the existing set of excitation lasers did not match the excitonic profile of this material as nicely as for the case of WS 2 . We attribute the observed behavior to the presence of intermediate (Fano resonance) or strong (Rabi splitting) coupling between the excitons in transition metal dichalcogenides (TMDs) and the plasmons in the tip-substrate nanocavity. This is akin to the so-called Fano (Rabi) transparency experimentally observed in far field scattering from transition metal dichalcogenides between two plasmonic metals. The possibility of the formation of intermediate/strong coupling between the excitonic resonances in TMDs and the nanocavity re-evaluates the role of various resonances in the gap-mode TERS and should become an important factor to be considered by TERS practitioners during planning the experiments. Lastly, based on observed phenomena and its explanation, we propose the “ideal” substrate for efficient TERS and tip enhanced photoluminescence (TEPL) measurements.

Raman spectroscopy↗
DOE OSTI2017

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

Recent experiments show that the grain boundaries (GBs) of copper nanoparticles (NPs) lead to an outstanding performance in reducing CO 2 and CO to alcohol products. We report here multiscale simulations that simulate experimental synthesis conditions to predict the structure of a 10 nm Cu NP (158 555 atoms). To identify active sites, we first predict the CO binding at a large number of sites and select four exhibiting CO binding stronger than the (211) step surface. Then, we predict the formation energy of the *OCCOH intermediate as a descriptor for C–C coupling, identifying two active sites, both of which have an under-coordinated surface square site adjacent to a subsurface stacking fault. As a result, we then propose a periodic Cu surface (4 by 4 supercell) with a similar site that substantially decreases the formation energy of *OCCOH, by 0.14 eV.

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

Double sulfur vacancies by lithium tuning enhance CO2 electroreduction to n-propanol

Electrochemical CO 2 reduction can produce valuable products with high energy densities but the process is plagued by poor selectivities and low yields. Propanol represents a challenging product to obtain due to the complicated C 3 forming mechanism that requires both stabilization of *C 2 intermediates and subsequent C 1 –C 2 coupling. Herein, density function theory calculations revealed that double sulfur vacancies formed on hexagonal copper sulfide can feature as efficient electrocatalytic centers for stabilizing both CO* and OCCO* dimer, and further CO–OCCO coupling to form C 3 species, which cannot be realized on CuS with single or no sulfur vacancies. The double sulfur vacancies were then experimentally synthesized by an electrochemical lithium tuning strategy, during which the density of sulfur vacancies was well-tuned by the charge/discharge cycle number. The double sulfur vacancy-rich CuS catalyst exhibited a Faradaic efficiency toward n-propanol of 15.4 ± 1% at -1.05 V versus reversible hydrogen electrode in H-cells, and a high partial current density of 9.9 mA cm -2 at -0.85 V in flow-cells, comparable to the best reported electrochemical CO 2 reduction toward n-propanol. Our work suggests an attractive approach to create anion vacancy pairs as catalytic centers for multi-carbon-products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Experimental characterization of multiscale and multifield turbulence as a critical gradient threshold is surpassed in the DIII-D tokamak

A critical gradient for long wavelength (k{sub θ}ρ{sub s}≲0.4) electron temperature fluctuations has been observed in an experiment in the DIII-D tokamak [J. L. Luxon, Nucl. Fusion 42, 614 (2002)], where below a threshold value of L{sub T{sub e}{sup −1}}=|∇T{sub e}|/T{sub e} electron temperature fluctuations are constant and above they steadily increase. Above the critical gradient, the electron heat flux inferred by power balance also increases rapidly. Critical gradients are a predicted attribute of turbulence arising from linear instabilities and are thought to be related to transport stiffness. The presented results are the first direct, systematic demonstration of critical gradient behavior in turbulence measurements in a tokamak. The experiment was performed by changing the deposition location of electron cyclotron heating shot-to-shot to locally scan L{sub T{sub e}{sup −1}} at r/a = 0.6 in L-mode plasmas; rotation was also varied by changing the momentum input from neutral beam injection. Temperature fluctuations were measured with a correlation electron cyclotron emission (CECE) radiometry system. In addition to the CECE measurements, an array of turbulence measurements were acquired to characterize fluctuations in multiple fields and at multiple scales as L{sub T{sub e}{sup −1}} and rotation were modified: long wavelength (k{sub θ}ρ{sub s}≲0.5) density fluctuations were acquired with beam emission spectroscopy, the phase angle between electron temperature and density fluctuations was measured by coupling the CECE system and a reflectometer, intermediate scale (k{sub θ}ρ{sub s}∼0.8) density fluctuations were measured with a Doppler backscattering (DBS) system, and low frequency flows were also measured with DBS. The accumulated measurements and trends constrain identification of the instability responsible for the observed critical gradient to the ∇T{sub e}-driven trapped electron mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

The electron-furfural scattering dynamics for 63 energetically open electronic states

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C{sub 5}H{sub 4}O{sub 2}). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N{sub open}) at either the static-exchange (N{sub open} ch-SE) or the static-exchange-plus-polarisation (N{sub open} ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.

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

Vortex guidance and transport in channeled pinning arrays

Here, we numerically examine vortices interacting with pinning arrays where a portion of the pinning sites have been removed in order to create coexisting regions of strong and weak pinning. The region without pinning sites acts as an easy-flow channel. For driving in different directions with respect to the channel, we observe distinct types of vortex flow. When the drive is parallel to the channel, the flow first occurs in the pin free region followed by a secondary depinning transition in the pinned region. At high vortex densities there is also an intermediate plastic flow phase due to the coupling between the weak and strong pinning regions. For driving applied perpendicular to the channel, we observe a jammed phase in which vortices accumulate on the boundary of the pinned region due to the vortex-vortex repulsion, while at higher drives the vortices begin to flow through the pinning array. For driving at an angle to the channel, depending on the filling we observe a drive-induced reentrant pinning effect as well as negative differential mobility which occurs when vortices move from the unpinned to the pinned portion of the sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Nitrous oxide production via enzymatic nitroxyl from the nitrifying archaeon Nitrosopumilus maritimus

Ammonia oxidizing archaea (AOA) are among the most abundant microorganisms on earth and are known to be a major source of nitrous oxide (N 2 O) emissions, although biochemical origins of this N 2 O remain unknown. Enzymological details of AOA nitrogen metabolism are broadly unavailable. We report the recombinant expression, purification, and characterization of a multicopper oxidase, Nmar_1354, from the AOA Nitrosopumilus maritimus . We show that Nmar_1354 selectively produces nitroxyl (HNO) by coupling the oxidation of the obligate nitrification intermediate hydroxylamine (NH 2 OH) to dioxygen (O 2 ) reduction. This HNO undergoes several downstream reactions, although the major fates are production of N 2 via reaction with NH 2 OH and dimerization with itself to yield N 2 O. These results afford one plausible enzymatic origin for N 2 O release by AOA. Moreover, these results reveal a physiologically relevant enzymatic reaction for producing HNO, an enigmatic nitrogen oxide speculated to be operative in cellular signaling and in energy transduction.

Voland, Robert W. (ORCID:0000000201061257)↗
DOE OSTI2022

2D imaging of absolute methyl concentrations in nanosecond pulsed plasma by photo-fragmentation laser-induced fluorescence

The methyl radical plays a central role in plasma-assisted hydrocarbon chemistry but is challenging to detect due to its high reactivity and strongly pre-dissociative electronically excited states. In this work, we report the development of a photo-fragmentation laser-induced fluorescence (PF-LIF) diagnostic for quantitative 2D imaging of methyl profiles in a plasma. This technique provides temporally and spatially resolved measurements of local methyl distributions, including in near-surface regions that are important for plasma-surface interactions such as plasma-assisted catalysis. The technique relies on photo-dissociation of methyl by the fifth harmonic of a Nd:YAG laser at 212.8 nm to produce CH fragments. These photofragments are then detected with LIF imaging by exciting a transition in the B-X(0, 0) band of CH with a second laser at 390 nm. Fluorescence from the overlapping A-X(0, 0), A-X(1, 1), and B-X(0, 1) bands of CH is detected near 430 nm with the A-state populated by collisional B-A electronic energy transfer. This non-resonant detection scheme enables interrogation close to a surface. The PF-LIF diagnostic is calibrated by producing a known amount of methyl through photo-dissociation of acetone vapor in a calibration gas mixture. We demonstrate PF-LIF imaging of methyl production in methane-containing nanosecond pulsed plasmas impinging on dielectric surfaces. Absolute calibration of the diagnostic is demonstrated in a diffuse, plane-to-plane discharge. Measured profiles show a relatively uniform distribution of up to 30 ppm of methyl. Relative methyl measurements in a filamentary plane-to-plane discharge and a plasma jet reveal highly localized intense production of methyl. The utility of the PF-LIF technique is further demonstrated by combining methyl measurements with formaldehyde LIF imaging to capture spatiotemporal correlations between methyl and formaldehyde, which is an important intermediate species in plasma-assisted oxidative coupling of methane.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Fock-space relativistic coupled-cluster calculations of two-valence atoms

We have developed an all-particle Fock-space relativistic coupled-cluster method for two-valence atomic systems. We then describe a scheme to employ the coupled-cluster wave function to calculate atomic properties. Based on these developments we calculate the excitation energies, magnetic hyperfine structure constants, and electric dipole matrix elements of Sr, Ba, and Yb. Furthermore, we calculate the electric quadrupole hyperfine structure constants and the electric dipole matrix elements of Sr{sup +}, Ba{sup +}, and Yb{sup +}. For these we use the one-valence coupled-cluster wave functions obtained as an intermediate in the two-valence calculations. We also calculate the magnetic dipole hyperfine structure constants of Yb{sup +}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Pairing tendencies in a two-orbital Hubbard model in one dimension

The recent discovery of superconductivity under high pressure in the ladder compound BaFe 2 S 3 has opened a new field of research in iron-based superconductors with focus on quasi-one-dimensional geometries. In this publication, using the density matrix renormalization group technique, we study a two-orbital Hubbard model defined in one-dimensional chains. Our main result is the presence of hole binding tendencies at intermediate Hubbard U repulsion and robust Hund coupling J H / U = 0.25. Binding does not occur either in weak coupling or at very strong coupling. The pair-pair correlations that are dominant near half-filling, or of similar strength as the charge and spin correlation channels, involve hole-pair operators that are spin singlets, use nearest-neighbor sites, and employ different orbitals for each hole. As a result, the Hund coupling strength, presence of robust magnetic moments, and antiferromagnetic correlations among them are important for the binding tendencies found here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Sensitivity of Hingeless Rotor Blade Flap-lag Stability in Hover to Analytical Modelling Assumptions

Prediction of flap-lag stability using a single bending mode for each degree-of-freedom is examined in the case in which the bending modes are assumed to be the same in the flap and lag directions and are independent of pitch angle and stiffness distribution. It is shown that this model gives results analogous to those obtained by Ormiston employing a rigid blade model with the blade and hub stiffness represented by springs in the limiting cases of the elastic coupling parameter R = 0 and 1. For intermediate values of R the results are shown to be quite different. The mode shape assumptions are shown to result in what is referred to as the parallel spring model in contrast to Ormiston's model which is referred to as a series spring model. The similarities and differences between these two models are developed in some details. The differences between these two models are examined for various typical rotor blade characteristics. Other aspects of the sensitivity of this problem are also considered.

Curtiss, H. C., Jr.↗
NASA NTRS1984

Quaternary North Atlantic Surface Paleoceanography in Regions of Potential Deep-water Formation

At the time scale of the Quaternary climate cycles, the sites of formation of North Atlantic Deep Water are not known. The interglacial extreme is presumably exemplified by the modern regions; the Norwegian, Greenland and Labrador Seas. During the major glacial-age coolings in the North Atlantic, the sites may have shifted well to the south, perhaps as far as the limit of the polar front at 40 to 50 N. Still other sites may have been important during intermediate climatic conditions. Because of the close coupling of high-latitude surface waters to North Atlantic Deep Water in the modern ocean, the history of sea-surface temperature (SST) oscillations across the high-latitude North Atlantic is relevant to an understanding of deep-water formation on the longer time scales.

Ruddiman, W. F.↗
DOE OSTI2023

Abrasion-fission reactions at intermediate energies

The availability of high-intensity, heavy-ion beams coupled to sensitive, large solid-angle acceptance spectrometers has enabled a detailed examination of the fission fragments produced in induced-fission reactions. The abrasion fission process involves the formation of projectile-like prefragments in violent nuclear collisions at relative energies in excess of 100 MeV/u. At intermediate energies below this threshold, experiments suggest a change in the prefragment kinematic qualities. Information regarding the influence of this transitional phase upon the evolution of nuclei approaching the point of scission is scarce. In this article, data are presented for over 200 nuclei from nickel to palladium produced in abrasion-fission reactions of a 80 MeV/u 238 U beam. Cross sections were obtained following yield measurements performed for the principal charge states of the identified fission fragments and a detailed analysis of the ion transmission. A full kinematic analysis of the fission fragments has been performed using the LISE ++ software package, where the trajectory of an ion passing through a spectrometer can be reconstructed based upon measurements at the focal plane. Furthermore, the results obtained at the S800 spectrograph are compared with predictions obtained with a three-fission progenitor (3EER) model. Systematic studies of fission-fragment properties continue to provide a valuable experimental benchmark for theoretical efforts directed toward describing this complex decay channel, that is important in the context of planning experiments to explore the neutron-rich region of the nuclear chart at rare-isotope beam facilities.

59 ≤ A ≤ 8990 ≤ A ≤ 149↗
DOE OSTI2011

Final Technical Report for "Collaborative Research: Regional climate-change projections through next-generation empirical and dynamical models"

This project was a continuation of previous work under DOE CCPP funding in which we developed a twin approach of non-homogeneous hidden Markov models (NHMMs) and coupled ocean-atmosphere (O-A) intermediate-complexity models (ICMs) to identify the potentially predictable modes of climate variability, and to investigate their impacts on the regional-scale. We have developed a family of latent-variable NHMMs to simulate historical records of daily rainfall, and used them to downscale seasonal predictions. We have also developed empirical mode reduction (EMR) models for gaining insight into the underlying dynamics in observational data and general circulation model (GCM) simulations. Using coupled O-A ICMs, we have identified a new mechanism of interdecadal climate variability, involving the midlatitude oceans mesoscale eddy field and nonlinear, persistent atmospheric response to the oceanic anomalies. A related decadal mode is also identified, associated with the oceans thermohaline circulation. The goal of the continuation was to build on these ICM results and NHMM/EMR model developments and software to strengthen two key pillars of support for the development and application of climate models for climate change projections on time scales of decades to centuries, namely: (a) dynamical and theoretical understanding of decadal-to-interdecadal oscillations and their predictability; and (b) an interface from climate models to applications, in order to inform societal adaptation strategies to climate change at the regional scale, including model calibration, correction, downscaling and, most importantly, assessment and interpretation of spread and uncertainties in multi-model ensembles. Our main results from the grant consist of extensive further development of the hidden Markov models for rainfall simulation and downscaling specifically within the non-stationary climate change context together with the development of parallelized software; application of NHMMs to downscaling of rainfall projections over India; identification and analysis of decadal climate signals in data and models; and, studies of climate variability in terms of the dynamics of atmospheric flow regimes. Each of these project components is elaborated on below, followed by a list of publications resulting from the grant.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Final Technical Report for "Collaborative Research. Regional climate-change projections through next-generation empirical and dynamical models"

This project was a continuation of previous work under DOE CCPP funding in which we developed a twin approach of non-homogeneous hidden Markov models (NHMMs) and coupled ocean-atmosphere (O-A) intermediate-complexity models (ICMs) to identify the potentially predictable modes of climate variability, and to investigate their impacts on the regional-scale. We have developed a family of latent-variable NHMMs to simulate historical records of daily rainfall, and used them to downscale seasonal predictions. We have also developed empirical mode reduction (EMR) models for gaining insight into the underlying dynamics in observational data and general circulation model (GCM) simulations. Using coupled O-A ICMs, we have identified a new mechanism of interdecadal climate variability, involving the midlatitude oceans mesoscale eddy field and nonlinear, persistent atmospheric response to the oceanic anomalies. A related decadal mode is also identified, associated with the oceans thermohaline circulation. The goal of the continuation was to build on these ICM results and NHMM/EMR model developments and software to strengthen two key pillars of support for the development and application of climate models for climate change projections on time scales of decades to centuries, namely: (a) dynamical and theoretical understanding of decadal-to-interdecadal oscillations and their predictability; and (b) an interface from climate models to applications, in order to inform societal adaptation strategies to climate change at the regional scale, including model calibration, correction, downscaling and, most importantly, assessment and interpretation of spread and uncertainties in multi-model ensembles. Our main results from the grant consist of extensive further development of the hidden Markov models for rainfall simulation and downscaling specifically within the non-stationary climate change context together with the development of parallelized software; application of NHMMs to downscaling of rainfall projections over India; identification and analysis of decadal climate signals in data and models; and, studies of climate variability in terms of the dynamics of atmospheric flow regimes. Each of these project components is elaborated on below, followed by a list of publications resulting from the grant.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Reminiscence of a Magnetization Plateau in a Magnetization Processes of Toy-Model Triangular and Tetrahedral Clusters

We discuss magnetization curves of a toy-model trigonal and tetrahedral clusters. Nonlinearity of magnetization with local minimum of differential susceptibility resembling known magnetization plateaus of triangular-lattice and pyrochlore lattice antiferromagnets is observed at intermediate temperature range J ≲ T ≲ Θ (here, J is the exchange coupling constant and Θ is a Curie–Weiss temperature). This behavior is due to increased statistical weight of the states with intermediate total spin of the cluster, which is related to the “order-by-disorder” mechanism of plateau stabilization of a macroscopic frustrated magnet.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗