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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Unbiased solar H 2 production with current density up to 23 mA cm -2 by Swiss-cheese black Si coupled with wastewater bioanode

Unbiased photoelectrochemical hydrogen production with high efficiency and durability is highly desired for solar energy storage. Here, we report a microbial photoelectrochemical (MPEC) system that demonstrated superior performance when equipped with bioanodes and black silicon photocathode with a unique “Swiss-cheese” interface. The MPEC utilizes the chemical energy embedded in wastewater organics to boost solar H 2 production, which overcomes barriers on anode H 2 O oxidation. Without any bias, the MPEC generates a record photocurrent (up to 23 mA cm -2 ) and retains prolonged stability for over 90 hours with high Faradaic efficiency (96–99%). The calculated turnover number for MoS x catalyst during a 90 h period is 495 471 with an average frequency of 1.53 s -1 . The system replaced pure water on the anode with actual wastewater and achieved waste organic removal up to 16 kg COD m -2 photocathode per day. Cost credits from concurrent wastewater treatment and low-cost design make photoelectrochemical H 2 production practical for the first time.

08 HYDROGEN↗
DOE OSTI2014

The Electronics and Data Acquisition System of the DarkSide Dark Matter Search

It is generally inferred from astronomical measurements that Dark Matter (DM) comprises approximately 27\% of the energy-density of the universe. If DM is a subatomic particle, a possible candidate is a Weakly Interacting Massive Particle (WIMP), and the DarkSide-50 (DS) experiment is a direct search for evidence of WIMP-nuclear collisions. DS is located underground at the Laboratori Nazionali del Gran Sasso (LNGS) in Italy, and consists of three active, embedded components; an outer water veto (CTF), a liquid scintillator veto (LSV), and a liquid argon (LAr) time projection chamber (TPC). This paper describes the data acquisition and electronic systems of the DS detectors, designed to detect the residual ionization from such collisions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

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

Physisorbed H{sub 2}@Cu(100) surface: Potential and spectroscopy

Using an embedding approach, a 2-D potential energy function has been calculated to describe the physisorption interaction of H{sub 2} with a Cu(100) surface. For this purpose, a cluster model of the system calculated with highly correlated wavefunctions is combined with a periodic Density-Functional-Theory method using van der Waals-DF2 functional. Rotational and vibrational energy levels of physisorbed H{sub 2}, as well as D{sub 2} and HD, are calculated using the 2D embedding corrected potential energy function. The calculated transitions are in a very good agreement with Electron-Energy-Loss-Spectroscopy observations.

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

Photosynthetic biohybrid systems for solar fuels catalysis

Photosynthetic reaction center (RC) proteins are finely tuned molecular systems optimized for solar energy conversion. RCs effectively capture and convert sunlight with near unity quantum efficiency utilizing light-induced directional electron transfer through a series of molecular cofactors embedded within the protein core to generate a long-lived charge separated state with a useable electrochemical potential. Of current interest are new strategies that couple RC chemistry to the direct synthesis of energy-rich compounds. This Feature Article highlights recent work from our lab on RC and RC-inspired hybrid systems that capture the Sun's energy and convert it to chemical energy in the form of H2, a carbon-neutral energy source derived from water. Further, biohybrids made from the Photosystem I (PSI) RC are among the best photocatalytic H2-producing protein hybrids to date. Targeted self-assembly strategies that couple abiotic catalysts to PSI translate to catalyst incorporation at intrinsic PSI sites within thylakoid membranes to achieve complete solar water-splitting systems. RC-inspired biohybrids interface synthetic photosensitizers and molecular catalysts with small proteins to create photocatalytic systems and enable the spectroscopic discernment of the structural features and electron transfer processes that underpin solar-driven proton reduction. In total, these studies showcase the incredible scientific opportunities photosynthetic biohybrid research provides for harnessing the optimal qualities of both artificial and natural photosynthetic systems and developing materials that capture, convert, and store solar energy as a fuel.

14 SOLAR ENERGY↗
DOE OSTI2023

On the influence of over-parameterization in manifold based surrogates and deep neural operators

Constructing accurate and generalizable approximators (surrogate models) for complex physico-chemical processes exhibiting highly non-smooth dynamics is challenging. The main question is what type of surrogate models we should construct and should these models be under-parameterized or over-parameterized. In this work, we propose new developments and perform comparisons for two promising approaches: manifold-based polynomial chaos expansion (m-PCE) and the deep neural operator (DeepONet), and we examine the effect of over-parameterization on generalization. While m-PCE enables the construction of a mapping by first identifying low-dimensional embeddings of the input functions, parameters, and quantities of interest (QoIs), a neural operator learns the nonlinear mapping via the use of deep neural networks. Here, we demonstrate the performance of these methods in terms of generalization accuracy by solving the 2D time-dependent Brusselator reaction-diffusion system with uncertainty sources, modeling an autocatalytic chemical reaction between two species. We first propose an extension of the m-PCE by constructing a mapping between latent spaces formed by two separate embeddings of the input functions and the output QoIs. To further enhance the accuracy of the DeepONet, we introduce weight self-adaptivity in the loss function. We demonstrate that the performance of m-PCE and DeepONet is comparable for cases of relatively smooth input-output mappings. However, when highly non-smooth dynamics is considered, DeepONet shows higher approximation accuracy. We also find that for m-PCE, modest over-parameterization leads to better generalization, both within and outside of distribution, whereas aggressive over-parameterization leads to over-fitting. In contrast, an even highly over-parameterized DeepONet leads to better generalization for both smooth and non-smooth dynamics. Furthermore, we compare the performance of the above models with another recently proposed operator learning model, the Fourier Neural Operator, and show that its over-parameterization also leads to better generalization. Taken together, our studies show that m-PCE can provide very good accuracy at very low training cost, whereas a highly over-parameterized DeepONet can provide better accuracy and robustness to noise but at higher training cost. In both methods, the inference cost is negligible.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

TH-AB-209-01: Making Benchtop X-Ray Fluorescence Computed Tomography (XFCT) Practical for in Vivo Imaging by Integration of a Dedicated High-Performance X-Ray Source in Conjunction with Micro-CT Functionality

Purpose: To make benchtop x-ray fluorescence computed tomography (XFCT) practical for routine preclinical imaging tasks with gold nanoparticles (GNPs) by deploying, integrating, and characterizing a dedicated high-performance x-ray source and addition of simultaneous micro-CT functionality. Methods: Considerable research effort is currently under way to develop a polychromatic benchtop cone-beam XFCT system capable of imaging GNPs by stimulation and detection of gold K-shell x-ray fluorescence (XRF) photons. Recently, an ad hoc high-power x-ray source was incorporated and used to image the biodistribution of GNPs within a mouse, postmortem. In the current work, a dedicated x-ray source system featuring a liquid-cooled tungsten-target x-ray tube (max 160 kVp, ∼3 kW power) was deployed. The source was operated at 125 kVp, 24 mA. The tube’s compact dimensions allowed greater flexibility for optimizing both the irradiation and detection geometries. Incident x-rays were shaped by a conical collimator and filtered by 2 mm of tin. A compact “OEM” cadmium-telluride x-ray detector was implemented for detecting XRF/scatter spectra. Additionally, a flat panel detector was installed to allow simultaneous transmission CT imaging. The performance of the system was characterized by determining the detection limit (10-second acquisition time) for inserts filled with water/GNPs at various concentrations (0 and 0.010–1.0 wt%) and embedded in a small-animal-sized phantom. The phantom was loaded with 0.5, 0.3, and 0.1 wt% inserts and imaged using XFCT and simultaneous micro-CT. Results: An unprecedented detection limit of 0.030 wt% was experimentally demonstrated, with a 33% reduction in acquisition time. The reconstructed XFCT image accurately localized the imaging inserts. Micro-CT imaging did not provide enough contrast to distinguish imaging inserts from the phantom under the current conditions. Conclusion: The system is immediately capable of in vivo preclinical XFCT imaging with GNPs. Micro-CT imaging will require optimization of irradiation parameters to improve contrast. Supported by NIH/NCI grant R01CA155446; This investigation was supported by NIH/NCI grant R01CA155446.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

A preliminary user-friendly, digital console for the control room parameters supervision in old-generation Nuclear Plants

Improvements in the awareness of a system status is an essential requirement to achieve safety in every kind of plant. In particular, in the case of Nuclear Power Plants (NPPs), a progress is crucial to enhance the Human Machine Interface (HMI) in order to optimize monitoring and analyzing processes of NPP operational states. Firstly, as old-fashioned plants are concerned, an upgrading of the whole console instrumentation is desirable in order to replace an analog visualization with a full-digital system. In this work, we present a novel instrument able to interface the control console of a nuclear reactor, developed by using CompactRio, a National Instruments embedded architecture and its dedicated programming language. This real-time industrial controller composed by a real-time processor and FPGA modules has been programmed to visualize the parameters coming from the reactor, and to storage and reproduce significant conditions anytime. This choice has been made on the basis of the FPGA properties: high reliability, determinism, true parallelism and re-configurability, achieved by a simple programming method, based on LabVIEW real-time environment. The system architecture exploits the FPGA capabilities of implementing custom timing and triggering, hardware-based analysis and co-processing, and highest performance control algorithms. Data stored during the supervisory phase can be reproduced by loading data from a measurement file, re-enacting worthwhile operations or conditions. The system has been thought to be used in three different modes, namely Log File Mode, Supervisory Mode and Simulation Mode. The proposed system can be considered as a first step to develop a more complete Decision Support System (DSS): indeed this work is part of a wider project that includes the elaboration of intelligent agents and meta-theory approaches. A synoptic has been created to monitor every kind of action on the plant through an intuitive sight. Furthermore, another important aim of this work is the possibility to have a front panel available on a web interface: CompactRio acts as a remote server and it is accessible on a dedicated LAN. This supervisory system has been tested and validated on the basis of the real control console for the 1-MW TRIGA reactor RC-1 at the ENEA, Casaccia Research Center. In this paper we show some results obtained by recording each variable as the reactor reaches its maximum level of power. The choice of a research reactor for testing the developed system relies on its training and didactic importance for the education of plant operators: in this context a digital instrument can offer a better user-friendly tool for learning and training. It is worthwhile to remark that such a system does not interfere with the console instrumentation, the latter continuing to preserve the total control. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.

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

Transparent window film with embedded nano-shades for thermoregulation

Every year, more than 20% of the energy consumption in the United States and more than 10% of the global consumption is used towards HVAC (Heating, Ventilating, Air-Conditioning) systems in buildings. Although continued efforts in advancing renewable energy, efficient appliances, and smart building systems are desired, the most critical factors that cause extensive indoor energy consumption are thermal leakage and thermal waste generation. We demonstrate a smart window film that allows natural lighting with a clear view while blocking oblique incident sunlight to make the building interior cooler without using electricity or generating heat. Building upon the concept of, often overlooked, traditional window shades and privacy window films, we emphasize and elevate the application and impact of using magnetically arranged nanoscale material for energy conservation purpose in buildings. By embedding vertically aligned Ni flakes (VANF) in a polymer matrix film, nanoscale mirror array serve as shades to block the high-angled incident sunlight, blocking approximately 73% of total solar irradiance and bringing down the indoor temperature by 1.92 °C during the daytime in a model house while providing nearly 90% transparency. Global application was simulated by applying the respective solar angle and intensity at selected latitudes, indicating their potential. This passively energy-conserving smart film is a low cost, maintenance free, and simple product for users and easy-to-manufacture product for the industry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

ScaWL: Scaling k-WL (Weisfeiler-Lehman) Algorithms in Memory and Performance on Shared and Distributed-Memory Systems

The k-dimensional Weisfeiler-Lehman (k-WL) algorithm—developed as an efficient heuristic for testing if two graphs are isomorphic—is a fundamental kernel for node embedding in the emerging field of graph neural networks. Unfortunately, the k-WL algorithm has exponential storage requirements, limiting the size of graphs that can be handled. This work presents a novel k-WL scheme with a storage requirement orders of magnitude lower while maintaining the same accuracy as the original k-WL algorithm. Due to the reduced storage requirement, our scheme allows for processing much bigger graphs than previously possible on a single compute node. For even bigger graphs, we provide the first distributed-memory implementation. Our k-WL scheme also has significantly reduced communication volume and offers high scalability. Our experimental results demonstrate that our approach is significantly faster and has superior scalability compared to five other implementations employing state-of-the-art techniques.

algorithims↗
DOE OSTI2014

Inducing chaos by breaking axial symmetry in a black hole magnetosphere

While the motion of particles near a rotating, electrically neutral (Kerr), and charged (Kerr-Newman) black hole is always strictly regular, a perturbation in the gravitational or the electromagnetic field generally leads to chaos. The transition from regular to chaotic dynamics is relatively gradual if the system preserves axial symmetry, whereas non-axisymmetry induces chaos more efficiently. Here we study the development of chaos in an oblique (electro-vacuum) magnetosphere of a magnetized black hole. Besides the strong gravity of the massive source represented by the Kerr metric, we consider the presence of a weak, ordered, large-scale magnetic field. An axially symmetric model consisting of a rotating black hole embedded in an aligned magnetic field is generalized by allowing an oblique direction of the field having a general inclination with respect to the rotation axis of the system. The inclination of the field acts as an additional perturbation to the motion of charged particles as it breaks the axial symmetry of the system and cancels the related integral of motion. The axial component of angular momentum is no longer conserved and the resulting system thus has three degrees of freedom. Our primary concern within this contribution is to find out how sensitive the system of bound particles is to the inclination of the field. We employ the method of the maximal Lyapunov exponent to distinguish between regular and chaotic orbits and to quantify their chaoticity. We find that even a small misalignment induces chaotic motion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Systematic Quantum Cluster Typical Medium Method for the Study of Localization in Strongly Disordered Electronic Systems

Great progress has been made in recent years towards understanding the properties of disordered electronic systems. In part, this is made possible by recent advances in quantum effective medium methods which enable the study of disorder and electron-electronic interactions on equal footing. They include dynamical mean-field theory and the Coherent Potential Approximation, and their cluster extension, the dynamical cluster approximation. Despite their successes, these methods do not enable the first-principles study of the strongly disordered regime, including the effects of electronic localization. The main focus of this review is the recently developed typical medium dynamical cluster approximation for disordered electronic systems. This method has been constructed to capture disorder-induced localization and is based on a mapping of a lattice onto a quantum cluster embedded in an effective typical medium, which is determined self-consistently. Unlike the average effective medium-based methods mentioned above, typical medium-based methods properly capture the states localized by disorder. The typical medium dynamical cluster approximation not only provides the proper order parameter for Anderson localized states, but it can also incorporate the full complexity of Density-Functional Theory (DFT)-derived potentials into the analysis, including the effect of multiple bands, non-local disorder, and electron-electron interactions. After a brief historical review of other numerical methods for disordered systems, we discuss coarse-graining as a unifying principle for the development of translationally invariant quantum cluster methods. Together, the Coherent Potential Approximation, the Dynamical Mean-Field Theory and the Dynamical Cluster Approximation may be viewed as a single class of approximations with a much-needed small parameter of the inverse cluster size which may be used to control the approximation. We then present an overview of various recent applications of the typical medium dynamical cluster approximation to a variety of models and systems, including single and multiband Anderson model, and models with local and off-diagonal disorder. We then present the application of the method to realistic systems in the framework of the DFT and demonstrate that the resulting method can provide a systematic first-principles method validated by experiment and capable of making experimentally relevant predictions. We also discuss the application of the typical medium dynamical cluster approximation to systems with disorder and electron-electron interactions. Most significantly, we show that in the limits of strong disorder and weak interactions treated perturbatively, that the phenomena of 3D localization, including a mobility edge, remains intact. However, the metal-insulator transition is pushed to larger disorder values by the local interactions. We also study the limits of strong disorder and strong interactions capable of producing moment formation and screening, with a non-perturbative local approximation. Here, we find that the Anderson localization quantum phase transition is accompanied by a quantum-critical fan in the energy-disorder phase diagram.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Reduction experiment of FeO-bearing amorphous silicate: application to origin of metallic iron in GEMS

Glass with embedded metal and sulfides (GEMS) are amorphous silicates included in anhydrous interplanetary dust particles (IDPs) and can provide information about material evolution in our early solar system. Several formation processes for GEMS have been proposed so far, but these theories are still being debated. To investigate a possible GEMS origin by reduction of interstellar silicates, we synthesized amorphous silicates with a mean GEMS composition and performed heating experiments in a reducing atmosphere. FeO-bearing amorphous silicates were heated at 923 K and 973 K for 3 hr, and at 1023 K for 1-48 hr at ambient pressure in a reducing atmosphere. Fe grains formed at the interface between the silicate and the reducing gas through a reduction. In contrast, TEM observations of natural GEMS show that metallic grains are uniformly embedded in amorphous silicates. Therefore, the present study suggests that metallic inclusions in GEMS could not form as reduction products and that other formation process such as condensation or irradiation are more likely.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Using the ROSS optical streak camera as a tool to understand laboratory experiments of laser-driven magnetized shock waves

Supersonic flows with high Mach number are ubiquitous in astrophysics. High-powered lasers also have the ability to drive high Mach number, radiating shock waves in laboratory plasmas, and recent experiments along these lines have made it possible to recreate analogs of high Mach-number astrophysical flows under controlled conditions. Streak cameras such as the Rochester optical streak system (ROSS) are particularly helpful in diagnosing such experiments, because they acquire spatially resolved measurements of the radiating gas continuously over a large time interval, making it easy to observe how any shock waves and ablation fronts present in the system evolve with time. This paper summarizes new ROSS observations of a laboratory analog of the collision of a stellar wind with an ablating planetary atmosphere embedded within a magnetosphere. We find good agreement between the observed ROSS data and numerical models obtained with the FLASH code, but only when the effects of optical depth are properly taken into account.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Development of complex-shaped liver multicellular spheroids as a human-based model for nanoparticle toxicity assessment in vitro

The emergence of human-based models is incontestably required for the study of complex physiological pathways and validation of reliable in vitro methods as alternative for in vivo studies in experimental animals for toxicity assessment. With this objective, we have developed and tested three dimensional environments for cells using different types of hydrogels including transglutaminase-cross-linked gelatin, collagen type I, and growth-factor depleted Matrigel. Cells grown in Matrigel exhibited the greatest cell proliferation and spheroid diameter. Moreover, analysis of urea and albumin biosynthesis revealed that the created system allowed the immortalized liver cell line HepG2 to re-establish normal hepatocyte-like properties which were not observed under the conditions of conventional cell cultures. This study presents a scalable technology for production of complex-shaped liver multicellular spheroids as a system which improves the predictive value of cell-based assays for safety and risk assessment. The time- and dose-dependent toxicity of nanoparticles demonstrates a higher cytotoxic effect when HepG2 cells grown as monolayer than embedded in hydrogels. The experimental setup provided evidence that the cell environment has significant influence on cell sensitivity and that liver spheroid is a useful and novel tool to examine nanoparticle dosing effect even at the level of in vitro studies. Therefore, this system can be applied to a wide variety of potentially hostile compounds in basic screening to provide initial warning of adverse effects and trigger subsequent analysis and remedial actions. - Highlights: • Comparison of HepG2 cells growth in Matrigel, Collagen I gel and gelatin gel. • Examination of nanoparticles (NP) dosing effect at the level of in vitro studies. • Influence of the cell culture media composition on the cytotoxic effect of NP.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Logarithmic corrections to black hole entropy: the non-BPS branch

We compute the leading logarithmic correction to black hole entropy on the non-BPS branch of 4 D N ≥ 2 supergravity theories. This branch corresponds to finite temperature black holes whose extremal limit does not preserve supersymmetry, such as the D0 – D6 system in string theory. Starting from a black hole in minimal Kaluza-Klein theory, we discuss in detail its embedding into N = 8, 6, 4, 2 supergravity, its spectrum of quadratic fluctuations in all these environments, and the resulting quantum corrections. We find that the c-anomaly vanishes only when N ≥ 6, in contrast to the BPS branch where c vanishes for all N ≥ 2. We briefly discuss potential repercussions this feature could have in a microscopic description of these black holes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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↗