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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Scanning Electrochemical Flow Cell with Online Mass Spectroscopy for Accelerated Screening of Carbon Dioxide Reduction Electrocatalysts

Electrochemical conversion of carbon dioxide into valuable chemicals or fuels is an increasingly important strategy for achieving carbon neutral technologies. The lack of a sufficiently active and selective electrocatalyst, particularly for synthesizing highly reduced products, motivates accelerated screening to evaluate new catalyst spaces. Traditional techniques, which couple electrocatalyst operation with analytical techniques to measure product distributions, enable screening throughput at 1–10 catalysts per day. In this paper, a combinatorial screening instrument is designed for MS detection of hydrogen, methane, and ethylene in quasi-real-time during catalyst operation experiments in an electrochemical flow cell. Coupled with experiment modeling, product detection during cyclic voltammetry (CV) enables modeling of the voltage-dependent partial current density for each detected product. Here, we demonstrate the technique by using the well-established thin film Cu catalysts and by screening a Pd–Zn composition library in carbonate-buffered aqueous electrolyte. The rapid product distribution characterization over a large range of overpotential makes the instrument uniquely suited for accelerating screening of electrocatalysts for the carbon dioxide reduction reaction.

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

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

Computational screening techniques have been found to be an effective alternative to the trial and error of experimentation for discovery of new materials. With increased interest in development of advanced electrical energy storage systems, it is essential to find new electrolytes that function effectively. This Perspective reviews various methods for screening electrolytes and then describes a hierarchical computational scheme to screen multiple properties of advanced electrical energy storage electrolytes using high-throughput quantum chemical calculations. The approach effectively down-selects a large pool of candidates based on successive property evaluation. As an example, results of screening are presented for redox potentials, solvation energies, and structural changes of similar to 1400 organic molecules for nonaqueous redox flow batteries. Importantly, on the basis of high-throughput screening, in silico design of suitable candidate molecules for synthesis and electrochemical testing can be achieved. We anticipate that the computational approach described in this Perspective coupled with experimentation will have a significant role to play in the discovery of materials for future energy needs.

25 ENERGY STORAGE↗
DOE OSTI2016

Thermodynamics of emergent magnetic charge screening in artificial spin ice

Electric charge screening is a fundamental principle governing the behaviour in a variety of systems in nature. Through reconfiguration of the local environment, the Coulomb attraction between electric charges is decreased, leading, for example, to the creation of polaron states in solids or hydration shells around proteins in water. Here, we directly visualize the real-time creation and decay of screened magnetic charge configurations in a two-dimensional artificial spin ice system, the dipolar dice lattice. By comparing the temperature dependent occurrence of screened and unscreened emergent magnetic charge defects, we determine that screened magnetic charges are indeed a result of local energy reduction and appear as a transient minimum energy state before the system relaxes towards the predicted ground state. These results highlight the important role of emergent magnetic charges in artificial spin ice, giving rise to screened charge excitations and the emergence of exotic low-temperature configurations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Inducing Kondo screening of vacancy magnetic moments in graphene with gating and local curvature

In normal metals the magnetic moment of impurity-spins disappears below a characteristic Kondo temperature which marks the formation of a cloud of conduction-band electrons that screen the local-moment. In contrast, moments embedded in insulators remain unscreened at all temperatures. What then is the fate of magnetic-moments in intermediate, pseudogap systems, such as graphene? Theory predicts that coupling to the conduction-band electrons will drive a quantum phase transition between a local-moment phase and a Kondo-screened phase. However, attempts to experimentally confirm this prediction and its intriguing consequences, such as electrostatically tunable magnetic-moments, have been elusive. Here we report the observation of Kondo-screening and the quantum phase-transition between screened and unscreened phases of vacancy magnetic moments in graphene. Using scanning tunneling spectroscopy and numerical renormalization-group calculations we show that this transition enables to control the screening of local moments by tuning the gate voltage and the local curvature of the graphene membrane.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Controlled dynamic screening of excitonic complexes in 2D semiconductors

We report a combined theoretical/experimental study of dynamic screening of excitons in media with frequency-dependent dielectric functions. We develop an analytical model showing that interparticle interactions in an exciton are screened in the range of frequencies from zero to the characteristic binding energy depending on the symmetries and transition energies of that exciton. The problem of the dynamic screening is then reduced to simply solving the Schrodinger equation with an efectively frequency-independent potential. Quantitative predictions of the model are experimentally verifed using a test system: neutral, charged and defect-bound excitons in two-dimensional monolayer WS2, screened by metallic, liquid, and semiconducting environments. The screening-induced shifts of the excitonic peaks in photoluminescence spectra are in good agreement with our model.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Publisher Correction: Controlled dynamic screening of excitonic complexes in 2D semiconductors

We report a combined theoretical/experimental study of dynamic screening of excitons in media with frequency-dependent dielectric functions. We develop an analytical model showing that interparticle interactions in an exciton are screened in the range of frequencies from zero to the characteristic binding energy depending on the symmetries and transition energies of that exciton. The problem of the dynamic screening is then reduced to simply solving the Schrodinger equation with an effectively frequency-independent potential. Quantitative predictions of the model are experimentally verified using a test system: neutral, charged and defect-bound excitons in two-dimensional monolayer WS2, screened by metallic, liquid, and semiconducting environments. The screening-induced shifts of the excitonic peaks in photoluminescence spectra are in good agreement with our model.

Klots, Andrey R.↗
DOE OSTI2014

Plasma screening effects on the energies of hydrogen atom under the influence of velocity-dependent potential

In order to examine the plasma screening and velocity-dependent potential effects on the hydrogen atom, the Schrödinger equation including a more general exponential cosine screened Coulomb and velocity-dependent potential is solved numerically in the framework asymptotic iteration method. The more general exponential cosine screened Coulomb potential is used to model Debye and quantum plasma for the specific values of the parameters in its structure. However, in order to examine effects of velocity-dependent potential on energy values of hydrogen atom in Debye and quantum plasma, the isotropic form factor of velocity-dependent potential is given as harmonic oscillator type, ρ(r)=ρ{sub o}r{sup 2}. Then, the energies of s and p states are calculated numerically without any approximation. In order to investigate thoroughly plasma screening effects and contribution of velocity-dependent potential on energy values of hydrogen atom, the corresponding calculations are carried out by using different values of parameters of more general exponential cosine screened Coulomb potential and isotropic dependence, results of which are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Renormalization screening and collision-induced quantum interference in dense plasmas

The influence of renormalization screening and collision-induced quantum interference in electron-electron collisions is investigated in partially ionized dense hydrogen plasmas. The effective interaction potential with the total spin-states of the collision system is considered to obtain the differential electron-electron scattering cross section. The results show that the renormalization plasma screening effect suppresses the electron-electron scattering cross section, including the quantum interference effect, especially, except for the forward and backward scattering directions. It is also shown that the renormalization plasma screening effect on the scattering cross section decreases with increasing collision energy. However, the renormalization screening effect is found to be important for the forward directions in the scattering cross section neglecting the quantum interference effect. The variations of the renormalization screening and collision-induced quantum interference effects are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Low background screening capability in the UK

Low background rare event searches in underground laboratories seeking observation of direct dark matter interactions or neutrino-less double beta decay have the potential to profoundly advance our understanding of the physical universe. Successful results from these experiments depend critically on construction from extremely radiologically clean materials and accurate knowledge of subsequent low levels of expected background. The experiments must conduct comprehensive screening campaigns to reduce radioactivity from detector components, and these measurements also inform detailed characterisation and quantification of background sources and their impact, necessary to assign statistical significance to any potential discovery. To provide requisite sensitivity for material screening and characterisation in the UK to support our rare event search activities, we have re-developed our infrastructure to add ultra-low background capability across a range of complementary techniques that collectively allow complete radioactivity measurements. Ultra-low background HPGe and BEGe detectors have been installed at the Boulby Underground Laboratory, itself undergoing substantial facility re-furbishment, to provide high sensitivity gamma spectroscopy in particular for measuring the uranium and thorium decay series products. Dedicated low-activity mass spectrometry instrumentation has been developed at UCL for part per trillion level contaminant identification to complement underground screening with direct U and Th measurements, and meet throughput demands. Finally, radon emanation screening at UCL measures radon background inaccessible to gamma or mass spectrometry techniques. With this new capability the UK is delivering half of the radioactivity screening for the LZ dark matter search experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Evaluation of a fish-friendly self-cleaning horizontal irrigation screen using autonomous sensors

Irrigation modernisation is booming globally because of the increasing demand on water and food. However, irrigation infrastructures can injure fish or entrain them into irrigation water. Screening is an effective method to mitigate fish entrainment. In this study, two autonomous sensor devices, developed and manufactured at Pacific Northwest National Laboratory (Sensor Fish and its miniaturised version, Sensor Fish Mini) were deployed to evaluate the physical and fish passage conditions of a unique horizontal, flat-plate fish and debris screen (known as the Farmers Screen) that was installed in Oregon, USA. Only 1 of the 27 Sensor Fish Mini releases had a severe acceleration event, whereas 0 of the 37 Sensor Fish releases had severe events. The rates of severe events and amplitudes of accelerations at the Farmers Screen were significantly lower than those at other hydraulic structures, including a fish-friendly surface weir that recorded nearly 100% fish survival. Overall, the results indicated that the Farmers Screens can provide safe downstream passage for fish at irrigation diversions. This study also demonstrated that the Sensor Fish technology, including Sensor Fish Mini, is a suitable technology for evaluating irrigation structures and providing important information for the development of sustainable irrigation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Distinguishing attosecond electron–electron scattering and screening in transition metals

Electron–electron interactions are the fastest processes in materials, occurring on femtosecond to attosecond timescales, depending on the electronic band structure of the material and the excitation energy. Such interactions can play a dominant role in light-induced processes such as nano-enhanced plasmonics and catalysis, light harvesting, or phase transitions. However, to date it has not been possible to experimentally distinguish fundamental electron interactions such as scattering and screening. Here, we use sequences of attosecond pulses to directly measure electron–electron interactions in different bands of different materials with both simple and complex Fermi surfaces. By extracting the time delays associated with photoemission we show that the lifetime of photoelectrons from the d band of Cu are longer by ∼100 as compared with those from the same band of Ni. We attribute this to the enhanced electron–electron scattering in the unfilled d band of Ni. Using theoretical modeling, we can extract the contributions of electron–electron scattering and screening in different bands of different materials with both simple and complex Fermi surfaces. Our results also show that screening influences high-energy photoelectrons (≈20 eV) significantly less than low-energy photoelectrons. As a result, high-energy photoelectrons can serve as a direct probe of spin-dependent electron–electron scattering by neglecting screening. This can then be applied to quantifying the contribution of electron interactions and screening to low-energy excitations near the Fermi level. The information derived here provides valuable and unique information for a host of quantum materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Screening mechanisms at polar oxide heterointerfaces

The interfaces of polar oxide heterostructures can display electronic properties unique from the oxides they border, as they require screening from either internal or external sources of charge. The screening mechanism depends on a variety of factors, including the band structure at the interface, the presence of point defects or adsorbates, whether or not the oxide is ferroelectric, and whether or not an external field is applied. In this review, we discuss both theoretical and experimental aspects of different screening mechanisms, giving special emphasis to ways in which the mechanism can be altered to provide novel or tunable functionalities. We begin with a theoretical introduction to the problem and highlight recent progress in understanding the impact of point defects on polar interfaces. Different case studies are then discussed, for both the high thickness regime, where interfaces must be screened and each interface can be considered separately, and the low thickness regime, where the degree and nature of screening can be manipulated and the interfaces are close enough to interact. As a result, we end with a brief outlook toward new developments in this rapidly progressing field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Effects of screening and pressure ionization on the electron broadening of spectral lines in dense plasmas

Collisions between electrons and radiating atoms broaden spectral absorption and emission lines in dense plasmas. High densities also introduce screening and pressure ionization effects that distort the wave functions of both bound and free electrons. In order to study how dense plasma effects influence the electron broadening of spectral lines, this paper incorporates electron wave functions from an average-atom (AA) model to calculate the linewidth of the B III 2⁢𝑝−2⁢𝑠 transition at 𝑇 = 10 eV for mass densities ranging from 𝜌 = 10 −4 to 0.4⁢ g⁡/cc. The calculation method uses the impact approximation, allowing the linewidth to be written in terms of electron-collision cross sections and an interference term. Compared to an otherwise identical calculation that uses Coulomb free wave functions, the AA method is found to modify both the cross sections and the resulting linewidth at sufficiently high density by introducing screening and pressure-ionized bound states. Screening lowers the cross sections at low energies and near electron excitation thresholds, while pressure-ionized bound states introduce resonances into the continuum. Thus, as the density increases, the relative linewidth between the AA and Coulomb calculations follows a general decrease because of screening, with sharp increases at various intervals due to pressure ionization. Finally, the AA results are also compared with a common approach to introduce screening through the interaction potential and reduced models that use the Bethe formula for the inelastic electron-collision cross sections.

electronic excitation & ionization↗
DOE OSTI2025

Impact of external screening on the valence and core level photoelectron spectra of monolayer W⁢S 2

Transition metal dichalcogenides (TMDs) represent an emerging class of layered materials with applications in microelectronics, optoelectronics, photonics, and catalysis. The confinement of charge carriers within the highly anisotropic, quasi-two-dimensional geometry of one-layer (1L) TMDs leads to reduced, variable dielectric screening, giving rise to a quasiparticle band gap that is highly susceptible to the surrounding dielectric environment. Here, exploiting the contrasting external dielectric environments of gold-supported and suspended 1L W⁢S 2 , we show how the electronic states of W⁢S 2 under the effective and ineffective screening environments align at a junction made within the same sheet of material. Photoelectron spectra point to the close alignment of the charge neutrality levels of W⁢S 2 in both environments, and the breakdown of rigid shifts between the valence states and core levels with the core levels shifting more than twice as much as the valence states. Furthermore, the effectively screened W⁢S 2 exhibits a valence state with the photoemission linewidth twice as large as the ineffectively screened suspended W⁢S 2 , presumably originated from the locally varying W⁢S 2 -Au distance and substrate disorders. Collectively, these findings provide key insights into the electronic behavior of W⁢S 2 and its photoemission process with the electronic states renormalized according to the external screening environments.

Dielectric properties↗
DOE OSTI2024

Phonon Screening of Excitons in Atomically Thin Semiconductors

Atomically thin semiconductors, encompassing both 2D materials and quantum wells, exhibit a pronounced enhancement of excitonic effects due to geometric confinement. Consequently, these materials have become foundational platforms for the exploration and utilization of excitons. Recent ab initio studies have demonstrated that phonons can substantially screen electron-hole interactions in bulk semiconductors and strongly modify the properties of excitons. While excitonic properties of atomically thin semiconductors have been the subject of extensive theoretical investigations, the role of phonon screening on excitons in atomically thin structures remains unexplored. In this Letter, we demonstrate via ab initio GW-Bethe-Salpeter equation calculations that phonon screening can have a significant impact on optical excitations in atomically thin semiconductors. We further show that the degree of phonon screening can be tuned by structural engineering. We focus on atomically thin GaN quantum wells embedded in AlN and identify specific phonons in the surrounding material, AlN, that dramatically alter the lowest-lying exciton in monolayer GaN via screening. Our studies provide new intuition beyond standard models into the interplay among structural properties, phonon characteristics, and exciton properties in atomically thin semiconductors, and have implications for future experiments.

2-dimensional systems↗
DOE OSTI2025

Mapping the gas density with the kinematic Sunyaev-Zel’dovich and patchy screening effects: A self-consistent comparison

The secondary anisotropies of the cosmic microwave background (CMB) provide a wealth of astrophysical and cosmological information. Pairing measurements of the CMB temperature map obtained by DR5 of the Atacama Cosmology Telescope (ACT) with the imaging survey conducted by the Dark Energy Spectroscopic Instrument for the purposes of target selection, DECaLS DR9, we investigate two effects that are sensitive to the gas density 𝜏: kinematic Sunyaev-Zel’dovich (kSZ) and patchy screening or anisotropic screening (resulting from the Thomson scattering of CMB photons away from the line-of-sight by free electrons). In particular, we measure the stacked profiles of the gas density around luminous red galaxies (LRGs) at a mean redshift of 𝑧 ≈ 0.7. We detect the kSZ signal at 7.2⁢𝜎, and we find a signal at ∼ 4.1⁢𝜎 for the patchy screening estimator, which is in excess relative to the kSZ signal. We attribute this excess to contamination from CMB lensing. Here, we demonstrate the effect of lensing using 𝑁-body simulations, and we show that the screening signal is dominated by it. Accounting for lensing, our measurement places a 95% upper bound on the optical depth of the Extended DESI LRG sample of 𝜏 < 2.5 10 −4 for a mean value of the sample of 𝜏 ≈ 1.6 10 −4 . Furthermore, via hydro simulations, we show that the underlying optical depth signal measured by both effects (after removing the CMB lensing contribution) is in perfect agreement when adopting either a compensated aperture photometry (CAP) filter or a high-pass filter. Consistent with previous measurements, we see evidence for excess baryonic feedback around DESI LRGs in the patchy screening measurement. In the future, when both effects can be measured with high signal-to-noise, one can measure the amplitude ratio between them, which is proportional to the root-mean-square velocity of the host halo sample, and even place constraints on velocity-sensitive models such as modified gravity and phantom dark energy.

Astrophysical & cosmological simulations↗
DOE OSTI2015

Defined PEG smears as an alternative approach to enhance the search for crystallization conditions and crystal-quality improvement in reduced screens

An alternative strategy for PEG sampling is suggested through the use of four newly defined PEG smears to enhance chemical space in reduced screens with a benefit towards protein crystallization. The quest for an optimal limited set of effective crystallization conditions remains a challenge in macromolecular crystallography, an issue that is complicated by the large number of chemicals which have been deemed to be suitable for promoting crystal growth. The lack of rational approaches towards the selection of successful chemical space and representative combinations has led to significant overlapping conditions, which are currently present in a multitude of commercially available crystallization screens. Here, an alternative approach to the sampling of widely used PEG precipitants is suggested through the use of PEG smears, which are mixtures of different PEGs with a requirement of either neutral or cooperatively positive effects of each component on crystal growth. Four newly defined smears were classified by molecular-weight groups and enabled the preservation of specific properties related to different polymer sizes. These smears not only allowed a wide coverage of properties of these polymers, but also reduced PEG variables, enabling greater sampling of other parameters such as buffers and additives. The efficiency of the smear-based screens was evaluated on more than 220 diverse recombinant human proteins, which overall revealed a good initial crystallization success rate of nearly 50%. In addition, in several cases successful crystallizations were only obtained using PEG smears, while various commercial screens failed to yield crystals. The defined smears therefore offer an alternative approach towards PEG sampling, which will benefit the design of crystallization screens sampling a wide chemical space of this key precipitant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Development and evaluation of a Novel RT‐PCR system for reliable and rapid SARS‐CoV ‐2 screening of blood donations

Abstract Background The ongoing outbreak of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has caused great global concerns. In contrast to SARS, some SARS‐CoV‐2–infected people can be asymptomatic or have only mild nonspecific symptoms. Furthermore, there is evidence that SARS‐CoV‐2 may be infectious during an asymptomatic incubation period. With the discovery that SARS‐CoV‐2 can be detected in plasma or serum, blood safety is worthy of consideration. Study Design and Methods We developed a nucleic acid test (NAT) screening system for SARS‐CoV‐2 targeting nucleocapsid protein (N) and open reading frame 1ab (ORF 1ab) gene that could screen 5076 samples every 24 hours. The 2019 novel coronavirus RNA standard was used to evaluate linearity of standard curves. Diagnostic sensitivity and reproducibility were evaluated using artificial SARS‐CoV‐2. Specificity was evaluated with 61 other respiratory pathogens. Diagnostic performance was evaluated by testing two sputum and nine oropharyngeal swab specimens. The reverse transcription polymerase chain reaction (RT‐PCR) assay was used to screen SARS‐CoV‐2 RNA in blood donor specimens collected during the outbreak of SARS‐CoV‐2 in Chengdu. Results Limits of detection of the SARS‐CoV‐2 RT‐PCR assay for N and ORF 1ab gene were 12.5 and 27.58 copies/mL, respectively. Intra‐assay and interassay for the SARS‐CoV‐2 RT‐PCR assay based on cycle threshold were acceptably low. No cross‐reactivity was observed with other respiratory virus and bacterial isolates. The overall agreement value between the SARS‐CoV‐2 RT‐PCR assay and clinical diagnostic results was 100%. A total of 16 287 blood specimens collected from blood donors during SARS‐CoV‐2 surveillance were tested negative. Conclusions A high‐throughput NAT screening system was developed for SARS‐CoV‐2 screening of blood donations during the outbreak of SARS‐CoV‐2.

Li, Meng↗