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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Indistinguishable photons from an artificial atom in silicon photonics

Silicon is the ideal material for building electronic and photonic circuits at scale. Integrated photonic quantum technologies in silicon offer a promising path to scaling by leveraging advanced semiconductor manufacturing and integration capabilities. However, the lack of deterministic quantum light sources and strong photon-photon interactions in silicon poses a challenge to scalability. In this work, we demonstrate an indistinguishable photon source in silicon photonics based on an artificial atom. We show that a G center in a silicon waveguide can generate high-purity telecom-band single photons. We perform high-resolution spectroscopy and time-delayed two-photon interference to demonstrate the indistinguishability of single photons emitted from a G center in a silicon waveguide. Our results show that artificial atoms in silicon photonics can source single photons suitable for photonic quantum networks and processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Time- and strain-dependent nanoscale structural degradation in phase change epitaxial strontium ferrite films

Topotactic phase transition between metallic, perovskite SrFeO 3 and insulating, Brownmillerite SrFeO 2.5 has been extensively studied due to the potential applications in resistive switching devices for neuromorphic computing. However, its practical utilization as memristors has been hindered by the structural instability of SrFeO 3 , which is often ascribed to the generation of oxygen vacancies to form SrFeO 3-δ . Here we reveal the dominating defects generated in SrFeO 3 epitaxial thin films are atomic scale gaps as a result of interfacial strain. Our correlated time- and strain-dependent measurements show that tensile strained SrFeO 3 films form vertical, nanoscale gaps that are SrO-rich, which are accountable for the observed metal-to-insulator transition over time. While compressively strained or small lattice mismatched SrFeO 3 films mainly yield horizontal gaps with a smaller impact on the in-plane transport. The atomic scale origin of such defects and their impact on device performance need to be further understood in order to integrate phase change materials in oxide electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantitative principles of microbial metabolism shared across scales

Metabolism is the complex network of chemical reactions occurring within every cell and organism, maintaining life, mediating ecosystem processes and affecting Earth’s climate. Experiments and models of microbial metabolism often focus on one specific scale, overlooking the connectivity between molecules, cells and ecosystems. Here we highlight quantitative metabolic principles that exhibit commonalities across scales, which we argue could help to achieve an integrated perspective on microbial life. Mass, electron and energy balance provide quantitative constraints on their flow within metabolic networks, organisms and ecosystems, shaping how each responds to its environment. The mechanisms underlying these flows, such as enzyme–substrate interactions, often involve encounter and handling stages that are represented by equations similar to those for cells and resources, or predators and prey. Here we propose that these formal similarities reflect shared principles and discuss how their investigation through experiments and models may contribute to a common language for studying microbial metabolism across scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Spatially controlled doping of two-dimensional SnS 2 through intercalation for electronics

Doped semiconductors are the most important building elements for modern electronic devices. In silicon-based integrated circuits, facile and controllable fabrication and integration of these materials can be realized without introducing a high-resistance interface. Besides, the emergence of two-dimensional (2D) materials enables the realization of atomically thin integrated circuits. However, the 2D nature of these materials precludes the use of traditional ion implantation techniques for carrier doping and further hinders device development10. Here, we demonstrate a solvent-based intercalation method to achieve p-type, n-type and degenerately doped semiconductors in the same parent material at the atomically thin limit. In contrast to naturally grown n-type S-vacancy SnS 2 , Cu intercalated bilayer SnS 2 obtained by this technique displays a hole field-effect mobility of ~40 cm 2 V -1 s -1 , and the obtained Co-SnS 2 exhibits a metal-like behaviour with sheet resistance comparable to that of few-layer graphene. Combining this intercalation technique with lithography, an atomically seamless p–n–metal junction could be further realized with precise size and spatial control, which makes in-plane heterostructures practically applicable for integrated devices and other 2D materials. Therefore, the presented intercalation method can open a new avenue connecting the previously disparate worlds of integrated circuits and atomically thin materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synthesis, structure, ultrafast kinetics, and light-induced dynamics of CuHETPHEN chromophores

Five heteroleptic Cu(I)bis(phenanthroline) chromophores with distinct variation in the steric bulk at the 2,9-phenanthroline position were synthesized using the HETPHEN method, and their ground and excited state properties are described. Analysis of the crystal structures reveals a significant distortion from tetrahedral geometry around the Cu(I) centre which is attributed to favourable aromatic interactions between the two phenanthroline ligands. Ultrafast and nanosecond transient optical spectroscopies reveal that the excited state lifetime can be tuned across two orders of magnitude up to 74 nanoseconds in acetonitrile by changing the 2,9-substituent from hydrogen to sec-butyl. X-ray transient absorption spectroscopy at the Cu K-edge confirmed Cu(I) oxidation to Cu(II) and revealed a decrease of the Cu–N bond lengths in the excited state. The ground and excited state characterization presented here will guide the integration of CuHETPHEN chromophores into complex electron donor–acceptor architectures.

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

The role of the CeO 2 /BiVO 4 interface in optimized Fe–Ce oxide coatings for solar fuels photoanodes

Solar fuel generators entail a high degree of materials integration, and efficient photoelectrocatalysis of the constituent reactions hinges upon the establishment of highly functional interfaces. Our recent application of high throughput experimentation to interface discovery for solar fuels photoanodes has revealed several surprising and promising mixed-metal oxide coatings for BiVO 4 . Furthermore, when using sputter deposition of composition and thickness gradients on a uniform BiVO 4 film, we systematically explore photoanodic performance as a function of the composition and loading of Fe–Ce oxide coatings. This combinatorial materials integration study not only enhances the performance of this new class of materials but also identifies CeO 2 as a critical ingredient that merits detailed study. A heteroepitaxial CeO 2 (001)/BiVO4(010) interface is identified in which Bi and V remain fully coordinated to O such that no surface states are formed. Ab initio calculations of the integrated materials and inspection of the electronic structure reveals mechanisms by which CeO 2 facilitates charge transport while mitigating deleterious recombination. Our results support the observations that addition of Ce to BiVO 4 coatings greatly enhances photoelectrocatalytic activity, providing an important strategy for developing a scalable solar fuels technology.

14 SOLAR ENERGY↗
DOE OSTI2016

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data

For two electronic states coupled by conical intersections, the line integral of the derivative coupling can be used to construct a complex-valued multiplicative phase factor that makes the real-valued adiabatic electronic wave function single-valued, provided that the curl of the derivative coupling is zero. Unfortunately for ab initio determined wave functions, the curl is never rigorously zero. However, when the wave functions are determined from a coupled two diabatic state Hamiltonian H d (fit to ab initio data), the resulting derivative couplings are by construction curl free, except at points of conical intersection. Here in this work we focus on a recently introduced diabatization scheme that produces the H d by fitting ab initio determined energies, energy gradients, and derivative couplings to the corresponding H d determined quantities in a least squares sense, producing a removable approximation to the ab initio determined derivative coupling. This approach and related numerical issues associated with the nonremovable ab initio derivative couplings are illustrated using a full 33-dimensional representation of phenol photodissociation. Finally, the use of this approach to provide a general framework for treating the molecular Aharonov Bohm effect is demonstrated.

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

Visualization of the HIV-1 Env glycan shield across scales

The dense array of N-linked glycans on the HIV-1 envelope glycoprotein (Env), known as the “glycan shield,” is a key determinant of immunogenicity, yet intrinsic heterogeneity confounds typical structure–function analysis. Here, we present an integrated approach of single-particle electron cryomicroscopy (cryo-EM), computational modeling, and site-specific mass spectrometry (MS) to probe glycan shield structure and behavior at multiple levels. We found that dynamics lead to an extensive network of interglycan interactions that drive the formation of higher-order structure within the glycan shield. This structure defines diffuse boundaries between buried and exposed protein surface and creates a mapping of potentially immunogenic sites on Env. Analysis of Env expressed in different cell lines revealed how cryo-EM can detect subtle changes in glycan occupancy, composition, and dynamics that impact glycan shield structure and epitope accessibility. Importantly, this identified unforeseen changes in the glycan shield of Env obtained from expression in the same cell line used for vaccine production. Finally, by capturing the enzymatic deglycosylation of Env in a time-resolved manner, we found that highly connected glycan clusters are resistant to digestion and help stabilize the prefusion trimer, suggesting the glycan shield may function beyond immune evasion.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Changes in site-specific shape resonances in nitrogen K-shell photoionization of N 2 O induced by vibrational excitation

The central (Nc) and terminal (Nt) nitrogen K-shell photoelectron spectra (PESs) of N 2 O molecules have been measured in the σ shape resonance energy region at temperatures of ~300 and ~630 K. Estimating vibrational populations based on the Boltzmann distribution at these temperatures, PESs of vibrationally ground and bending-excited levels in the initial electronic ground state were extracted. Vibrationally integrated partial cross sections and asymmetry parameters for ionization from vibrationally ground and bending-excited levels were obtained as a function of the incident photon energy by integrating PESs over the vibrational levels of the core-hole states. In N c photoionization, the shape resonance from the bending-excited level was found to be shifted to the lower photon energy side and to become narrower than that from the ground vibrational level. In N t photoionization from the bending-excited level, the downward shift of the resonance is more significant than that in N c ionization. These experimental findings are qualitatively consistent with theoretical predictions and suggest that the shape resonance associated with the N t core hole is more sensitive to the bending angle of the initial state than is the shape resonance associated with the N c core hole. Finally, the asymmetry parameters for photoionization from the bending-excited level, however, showed almost the same behavior as those from the ground vibrational level for both K-shell photoionization channels and in the photon energy range studied here.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Prototype acoustic positioning system for the Pacific Ocean Neutrino Experiment

We present the design and initial performance characterization of the prototype acoustic positioning system intended for the Pacific Ocean Neutrino Experiment. It comprises novel piezo-acoustic receivers with dedicated filtering- and amplification electronics installed in P-ONE instruments and is complemented by a commercial system comprised of cabled and autonomous acoustic pingers for sub-sea installation manufactured by Sonardyne Ltd. We performed an in-depth characterization of the acoustic receiver electronics and their acoustic sensitivity when integrated into P-ONE pressure housings. These show absolute sensitivities of up to -125 dB re V2/μPa2 in a frequency range of 10–40 kHz. We furthermore conducted a positioning measurement campaign in the ocean by deploying three autonomous acoustic pingers on the seafloor, as well as a cabled acoustic interrogator and a P-ONE prototype module deployed from a ship. Using a simple peak-finding detection algorithm, we observe high accuracy in the tracking of relative ranging times at approximately 230–280 μs at distances of up to 1600 m, which is sufficient for positioning detectors in a cubic-kilometer detector and which can be further improved with more involved detection algorithms. The tracking accuracy is further confirmed by independent ranging of the Sonardyne system and closely follows the ship's drift in the wind measured by GPS. The absolute positioning shows the same tracking accuracy with its absolute precision only limited by the large uncertainties of the deployed pinger positions on the seafloor.

Data analysis↗
DOE OSTI2019

High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in Ba 2 BiAu

With first-principles calculations based on density-functional theory, we predict the potential for the unprecedentedly high thermoelectric figure of merit zT = 5 at 800 K in an n-type Ba 2 BiAu full-Heusler compound. Such a high efficiency arises from an intrinsically ultralow lattice thermal conductivity coupled with a very high power factor reaching 7 mW m –1 K –2 at 500 K. The high n-type power factor originates from a light, sixfold degenerate conduction-band pocket along the Γ-X direction. Weak acoustic phonon scattering and sixfold multiplicity combine to yield both high mobility and a high Seebeck coefficient. In contrast, the flat-and-dispersive (or low-dimensional) valence band of Ba 2 BiAu fails to generate such high power factors due to strong acoustic phonon scattering. We note the Lorenz numbers at optimal doping are smaller than theWiedemann-Franz value, an integral feature for zT enhancement as electrons are the majority heat carriers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Hot Spot Evolution Measured by High-Resolution X-Ray Spectroscopy at the National Ignition Facility

Evolution of the hot spot plasma conditions was measured using high-resolution x-ray spectroscopy at the National Ignition Facility. The capsules were filled with DD gas with trace levels of Kr and had either a high-density-carbon (HDC) ablator or a tungsten (W)-doped HDC ablator. Time-resolved measurement of the Kr He β spectra, absolutely calibrated by a simultaneous time-integrated measurement, allows inference of the electron density and temperature through observing Stark broadening and the relative intensities of dielectronic satellites. By matching the calculated hot spot emission using a collisional-radiative code to experimental observations, the hot spot size and areal density are determined. Here these advanced spectroscopy techniques further reveal the effect of W dopant in the ablator on the hot spot parameters for their improved implosion performance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A Plug-and-Play Design Suite of Converters for the Electric Grid

Power electronic (PE) systems are increasingly being integrated into the electric grid in a distributed fashion. As the number of installations increases, the challenge of integration of these systems into the grid is also growing. Advanced control features of these systems are often overlooked or neglected due to the complex nature and novelty of these systems. This is also complicated from the vendor point of view as different converter topology integration is usually composed of single system designs with tight coupling and configurations. The presented work discusses a novel architecture for the integration of PE systems with other sources and loads to create a coordinated controllable resource for the grid. The presented work also describes a system level controller to coordinate these systems. 1 Testing results on a hardware in the loop (HIL) platform are provided to show the validity of the proposed architecture and framework.

Starke, Michael↗
DOE OSTI2022

A Half-Bridge On-State Voltage Sensor for In-Situ Measurements

Current prognostics for life expectancy of power semiconductors utilize off-line measurements of the on-state resistance. Presented is a half-bridge (HB) on-state voltage (VON) sensor capable of being utilized for in-situ measurements enabling continuous and real-time monitoring of the on-state resistance. The design provides a single VON measurement output that contains independent VON information of both high and low side devices in a HB leg. The measurement output is referenced from the middle point of the HB and combines the two complementary VON sensing outputs. This system reduces the number of components, required number of analog signal processing circuits, and ADC channels for in-situ health monitoring of a power electronics system. These reductions will facilitate integration of the VON sensor with the gate driver board and achieve low system profile. The experimental results demonstrate the proposed VON measurements while switching with inductive and resistive loads.

Roy, Chondon↗
DOE OSTI2023

Passivity-Based Control of Grid Forming and Grid Following Converters in Microgrids

With the integration of more and more power electronics devices into the grid, it is not easy to guarantee the stability of the whole system due to the complexity of the control structure of various power converters. In this paper, we consider grid-forming and grid-following converters in one microgrid, in which the grid-forming converters support the voltage and frequency of the microgrid and the grid-following converters inject their maximum power into the microgrid. To handle the stability issue, the passivity principle is applied to guarantee the stability of the whole microgrid. We ensure every grid-following converter satisfies the passivity via the port-controlled Hamiltonian method. In addition, we apply the passivity-based proportional-resonant controller to the grid-forming converter. One of the advantages of the proposed method is that the phase lock loop system is eliminated, which may cause stability issues. Simulation results show that the proposed method can control the microgrid effectively.

Gui, Yonghao (Young)↗
DOE OSTI2016

Dual ring multilayer ionization chamber and theory-based correction technique for scanning proton therapy

Purpose: To develop a multilayer ionization chamber (MLIC) and a correction technique that suppresses differences between the MLIC and water phantom measurements in order to achieve fast and accurate depth dose measurements in pencil beam scanning proton therapy. Methods: The authors distinguish between a calibration procedure and an additional correction: 1—the calibration for variations in the air gap thickness and the electrometer gains is addressed without involving measurements in water; 2—the correction is addressed to suppress the difference between depth dose profiles in water and in the MLIC materials due to the nuclear interaction cross sections by a semiempirical model tuned by using measurements in water. In the correction technique, raw MLIC data are obtained for each energy layer and integrated after multiplying them by the correction factor because the correction factor depends on incident energy. The MLIC described here has been designed especially for pencil beam scanning proton therapy. This MLIC is called a dual ring multilayer ionization chamber (DRMLIC). The shape of the electrodes allows the DRMLIC to measure both the percentage depth dose (PDD) and integrated depth dose (IDD) because ionization electrons are collected from inner and outer air gaps independently. Results: IDDs for which the beam energies were 71.6, 120.6, 159, 180.6, and 221.4 MeV were measured and compared with water phantom results. Furthermore, the measured PDDs along the central axis of the proton field with a nominal field size of 10 × 10 cm{sup 2} were compared. The spread out Bragg peak was 20 cm for fields with a range of 30.6 and 3 cm for fields with a range of 6.9 cm. The IDDs measured with the DRMLIC using the correction technique were consistent with those that of the water phantom; except for the beam energy of 71.6 MeV, all of the points satisfied the 1% dose/1 mm distance to agreement criterion of the gamma index. The 71.6 MeV depth dose profile showed slight differences in the shallow region, but 94.5% of the points satisfied the 1%/1 mm criterion. The 90% ranges, defined at the 90% dose position in distal fall off, were in good agreement with those in the water phantom, and the range differences from the water phantom were less than ±0.3 mm. The PDDs measured with the DRMLIC were also consistent with those that of the water phantom; 97% of the points passed the 1%/1 mm criterion. Conclusions: It was demonstrated that the new correction technique suppresses the difference between the depth dose profiles obtained with the MLIC and those obtained from a water phantom, and a DRMLIC enabling fast measurements of both IDD and PDD was developed. The IDDs and PDDs measured with the DRMLIC and using the correction technique were in good agreement with those that of the water phantom, and it was concluded that the correction technique and DRMLIC are useful for depth dose profile measurements in pencil beam scanning proton therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. Far-from-equilibrium quantum simulations reveal a marked photo-induced change in the electronic energy landscape and resulting cross-over from ferroelectric to octahedral tilting topological dynamics within picoseconds. The coupling and frustration of these dynamics, in turn, create topological defects in the form of polar strings. The demonstrated nexus of multiscale quantum simulation and machine learning will boost not only the emerging field of ferroelectric topotronics but also broader optoelectronic applications.

36 MATERIALS SCIENCE↗