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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Prototyping and Manufacturing of Magnetic Gearbox Components using Innovations in Castings

This project combines additive manufacturing with the broadly deployed practice of metal casting. Combining these methods will unlock new design possibilities while reducing the economic burden of early stage prototyping while leveraging well established high throughput sand casting. Two main approaches are evaluated: direct printing of single use sand molds and printing of reusable impression patterns used to create sand molds. Reusable impression molds typically can be used to produce hundreds to several thousands of casting thereby amplifying the function of the 3D printed replica mold. Emrgy’s newly developed and tested proprietary magnetic gearbox system for low head hydroelectricity generation was the subject part of this study. Leveraging ORNL’s additive manufacturing capability and expertise, a pattern impression was produced and used to create multiple sand molds of the gearbox during phase 1. Even before considering the cost savings possible once rigging and pattern mounting is optimized through repetition and improved design, final part costs using this combined method resulted in an 80% cost reduction over EMRGY’s previous method of subtractive manufacturing for gearbox production.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Carbon Capture Multidisciplinary Simulation CenterTrilab Support Team Fall Meeting 2018 Report

The TST continues to be very impressed with the quality of work presented and the rapid progress made by the CCMSC on a highly complex multiphysics problem domain. The Center is gathering increasing expertise and experience in multiple areas likely to be of broad interest to DOE and the greater HPC community, particularly in the areas of programming models and DSLs, I/O, V&V/UQ, and visualization/data analytics. This year in particular saw very impressive results in their task graph algorithms, strong and weak scaling of their overall code, and sophistication of their physics models and V/UQ analysis and approach. The team was particularly impressed with the depth of engagement and quality of discussion at the V/UQ deep dive. There are very few organizations outside of NNSA doing multiphysics simulation at this level of accuracy, efficiency, scale and sophistication and DOE would be well-advised to actively work to maintain a close collaborative relationship with this team after the completion of the PSAAP II program if at all possible.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Economic Impact of Pacific Northwest National Laboratory on the State of Washington in Fiscal Year 2019

Pacific Northwest National Laboratory is known for its impressive record of scientific and technical contributions to the nation. But you may not know that we are also one of Washington State’s most important economic contributors. PNNL and its operator, Battelle, have an enduring commitment to the health and growth of Washington State and our local community. When economic impact and scientific innovation converge, the results are impressive. We invite you to read more about PNNL’s economic impact in FY 2019 and the details behind these impressive figures in the full report, located at https://www.pnnl.gov/economic-impact.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Correlation of the Macrohardness and Microhardness

A method is developed for establishing a correlation between the microhardness and macrohardness at different loads. The method is based on comparison of the dimensions of the initial and reconstructed impressions. The diagonal of the initial impression (before elastic recovery) is determined analytically; that of the recovered impression is determined experimentally. It is possible to determine the macrohardness of thin films from microhardness measurements.

42 ENGINEERING↗
NASA NTRS2023

BOLT II Forebody Surface Measurement Analysis

Surface impression molds of the nosetip/forebody interface, discrete tripping elements, and other surface imperfections were formed on the BOLT II flight vehicle prior to its launch in March 2022. The silicon-rubber molds cast on the interface between the nickel nosetip and the stainless steel forebody were measured using a 3D optical measurement system and a stylus profilometer and were evaluated for step direction and height. The step around the nosetip/forebody interface was found to vary in both magnitude and direction, but values were generally modest with most samples below 60 μm across the span and only two samples, both cast in the gutter, with step values larger than 100 μm. Impressions of the secondary-side tripping elements were strictly scanned with the optical device and similar methods were used to calculate trip height as step height. The measured centerline trip height was 2623 ±12 μm, while the leading-edge, quadrant 2 and 3, trip heights were 897 ±5 μm and 891 ±18 μm, respectively. Surface imperfections on the nose and forebody were also evaluated. Surface roughness values and spectra were estimated, and profiles were extracted across the imperfections to quantify the magnitude of those features.

Trip height↗
DOE OSTI2024

A Pseudo Planar Heterojunction Structure for Eco‐Friendly Printable Organic Solar Cells Achieving 19.05% Efficiency

Abstract Obtaining a well‐accurate vertical distribution active layer morphology through the air‐printing process is an essential task for achieving efficient scalable large‐area organic solar cells (OSCs). In this target, the desired and controllable pseudo planar heterojunction (PPHJ) active layer structure with suitable phase separation is developed by pre‐deposited D18‐Cl layer under the PM6:BTP‐eC9 film via an eco‐friendly manufacturing method. The addition of the D18‐Cl regulates molecular crystallization and leads to an ideal vertical stratification while simultaneously suppressing voltage loss, optimizing energetic disorder, and carrier management. Impressively, the optimal PPHJ devices perform superior power conversion efficiencies (PCEs) of 19.05% (100 nm), 17.33% (300 nm), and 14.14% (4 cm 2 ) compared to the BHJ devices. Importantly, the PPHJ OSCs also exhibit an impressive extrapolated T 80 (the time required to reach 80% of initial PCE) of long‐time storage and operational stability, as well as thermal stability.

Chemistry↗
DOE OSTI2018

Phase Modulation of (1T‐2H)‐MoSe2/TiC‐C Shell/Core Arrays via Nitrogen Doping for Highly Efficient Hydrogen Evolution Reaction

Abstract Tailoring molybdenum selenide electrocatalysts with tunable phase and morphology is of great importance for advancement of hydrogen evolution reaction (HER). In this work, phase‐ and morphology‐modulated N‐doped MoSe 2 /TiC‐C shell/core arrays through a facile hydrothermal and postannealing treatment strategy are reported. Highly conductive TiC‐C nanorod arrays serve as the backbone for MoSe 2 nanosheets to form high‐quality MoSe 2 /TiC‐C shell/core arrays. Impressively, continuous phase modulation of MoSe 2 is realized on the MoSe 2 /TiC‐C arrays. Except for the pure 1T‐MoSe 2 and 2H‐MoSe 2 , mixed (1T‐2H)‐MoSe 2 nanosheets are achieved in the N‐MoSe 2 by N doping and demonstrated by spherical aberration electron microscope. Plausible mechanism of phase transformation and different doping sites of N atom are proposed via theoretical calculation. The much smaller energy barrier, longer HSe bond length, and diminished bandgap endow N‐MoSe 2 /TiC‐C arrays with substantially superior HER performance compared to 1T and 2H phase counterparts. Impressively, the designed N‐MoSe 2 /TiC‐C arrays exhibit a low overpotential of 137 mV at a large current density of 100 mA cm −2 , and a small Tafel slope of 32 mV dec −1 . Our results pave the way to unravel the enhancement mechanism of HER on 2D transition metal dichalcogenides by N doping.

Deng, Shengjue↗
DOE OSTI2016

Amorphous MoS 3 Infiltrated with Carbon Nanotubes as an Advanced Anode Material of Sodium-Ion Batteries with Large Gravimetric, Areal, and Volumetric Capacities

The search for earth-abundant and high-performance electrode materials for sodium-ion batteries represents an important challenge to current battery research. 2D transition metal dichalcogenides, particularly MoS2, have attracted increasing attention recently, but few of them so far have been able to meet expectations. In this study, it is demonstrated that another phase of molybdenum sulfide—amorphous chain-like MoS3—can be a better choice as the anode material of sodium-ion batteries. Highly compact MoS3 particles infiltrated with carbon nanotubes are prepared via the facile acid precipitation method in ethylene glycol. Compared to crystalline MoS2, the resultant amorphous MoS3 not only exhibits impressive gravimetric performance—featuring excellent specific capacity (≈615 mA h g-1), rate capability (235 mA h g-1 at 20 A g-1), and cycling stability but also shows exceptional volumetric capacity of ≈1000 mA h cm-3 and an areal capacity of >6.0 mA h cm-2 at very high areal loadings of active materials (up to 12 mg cm-2). The experimental results are supported by density functional theory simulations showing that the 1D chains of MoS3 can facilitate the adsorption and diffusion of Na+ ions. At last, it is demonstrated that the MoS3 anode can be paired with an Na3V2(PO4)3 cathode to afford full cells with great capacity and cycling performance.

Ye, Hualin↗
DOE OSTI2019

14.1% CsPbI3 Perovskite Quantum Dot Solar Cells via Cesium Cation Passivation

Surface manipulation of quantum dots (QDs) has been extensively reported to be crucial to their performance when applied into optoelectronic devices, especially for photovoltaic devices. In this work, an efficient surface passivation method for emerging CsPbI3 perovskite QDs using a variety of inorganic cesium salts (cesium acetate (CsAc), cesium idodide (CsI), cesium carbonate (Cs2CO3), and cesium nitrate (CsNO3)) is reported. The Cs-salts post-treatment can not only fill the vacancy at the CsPbI3 perovskite surface but also improve electron coupling between CsPbI3 QDs. As a result, the free carrier lifetime, diffusion length, and mobility of QD film are simultaneously improved, which are beneficial for fabricating high-quality conductive QD films for efficient solar cell devices. After optimizing the post-treatment process, the short-circuit current density and fill factor are significantly enhanced, delivering an impressive efficiency of 14.10% for CsPbI3 QD solar cells. In addition, the Cs-salt-treated CsPbI3 QD devices exhibit improved stability against moisture due to the improved surface environment of these QDs. These findings will provide insight into the design of high-performance and low-trap-states perovskite QD films with desirable optoelectronic properties.

14 SOLAR ENERGY↗
DOE OSTI2018

Porous Carbon-Hosted Atomically Dispersed Iron-Nitrogen Moiety as Enhanced Electrocatalysts for Oxygen Reduction Reaction in a Wide Range of pH

As one of the alternatives to replace precious metal catalysts, transition-metal–nitrogen–carbon (M–N–C) electrocatalysts have attracted great research interest due to their low cost and good catalytic activities. Despite nanostructured M–N–C catalysts can achieve good electrochemical perfor-mances, they are vulnerable to aggregation and insufficient catalytic sites upon continuous catalytic reaction. In this work, metal–organic frameworks derived porous single-atom electrocatalysts (SAEs) were successfully prepared by simple pyrolysis procedure without any further posttreatment. Combining the X-ray absorption near-edge spectroscopy and electrochemical measure-ments, the SAEs have been identified with superior oxygen reduction reaction (ORR) activity and stability compared with Pt/C catalysts in alkaline condition. More impressively, the SAEs also show excellent ORR electrocatalytic perfor-mance in both acid and neutral media. This study of nonprecious catalysts provides new insights on nanoengineering catalytically active sites and porous structures for nonprecious metal ORR catalysis in a wide range of pH.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

(Machine) learning to do more with less

Determining the best method for training a machine learning algorithm is critical to maximizing its ability to classify data. In this paper, we compare the standard “fully supervised” approach (which relies on knowledge of event-by-event truth-level labels) with a recent proposal that instead utilizes class ratios as the only discriminating information provided during training. This so-called “weakly supervised” technique has access to less information than the fully supervised method and yet is still able to yield impressive discriminating power. In addition, weak supervision seems particularly well suited to particle physics since quantum mechanics is incompatible with the notion of mapping an individual event onto any single Feynman diagram. We examine the technique in detail — both analytically and numerically — with a focus on the robustness to issues of mischaracterizing the training samples. Weakly supervised networks turn out to be remarkably insensitive to a class of systematic mismodeling. Furthermore, we demonstrate that the event level outputs for weakly versus fully supervised networks are probing different kinematics, even though the numerical quality metrics are essentially identical. This implies that it should be possible to improve the overall classification ability by combining the output from the two types of networks. For concreteness, we apply this technology to a signature of beyond the Standard Model physics to demonstrate that all these impressive features continue to hold in a scenario of relevance to the LHC. Example code is provided on GitHub.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

MgO(111) Nanocatalyst for Biomass Conversion: A Study of Carbon Coating Effects on Catalyst Faceting and Performance

Solid base metal oxide catalysts such as MgO offer utility in a wide variety of syntheses from pharmaceuticals to fuels. The (111) facet of MgO shows enhanced, unique properties relative to the other facets. Carbon coatings have emerged as a promising modification to impart metal oxide catalyst stability. Here, we report the synthesis, characterization, and catalytic properties of commercial MgO, MgO(111), and carbon coated derivatives thereof for 2-pentanone condensation. The dimer and trimer products of this reaction can be used as precursors for biofuels upon oxygen removal and thus have relevance in environmental sustainability. Additionally, MgO(111) maintained impressive selectivity towards the dimer product after carbon coating, whereas the other catalysts experienced a decrease in conversion and selectivity as a consequence of the carbon coating. Our findings highlight the catalytic efficacy of MgO(111), provide insight into carbon coating for catalyst stability, and pave the way for continued mechanistic investigations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Characteristics of low-priced solar PV systems in the U.S.

Despite impressive declines in average prices, there is wide dispersion in the prices of U.S. solar photovoltaic (PV) systems; prices span more than a factor of four. What are the characteristics of the systems with low-prices? Using detailed characteristics of 42,611 small-scale (<15 kW) PV systems installed in 15 U.S. states during 2013, we identify the most important factors that make a system likely to be low-priced (LP). Comparing LP and non-LP systems, we find statistically significant differences in nearly all characteristics for which we have data. Logit and probit model results robustly indicate that LP systems are associated with: markets with few active installers; experienced installers; customer ownership; large systems; retrofits; and thin-film, low-efficiency, and Chinese modules. We also find significant differences across states, with LP systems much more likely to occur in some states, such as Arizona, New Jersey, and New Mexico, and less likely in others, such as California. Our focus on the left tail of the price distribution provides implications for policy that are distinct from recent studies of mean prices. While those studies find that PV subsidies increase mean prices, we find that subsidies also generate LP systems. PV subsidies appear to simultaneously shift and broaden the price distribution. Much of this broadening occurs in a particular location, northern California.

14 SOLAR ENERGY↗
DOE OSTI2015

Accelerated application development: The ORNL Titan experience

The use of computational accelerators such as NVIDIA GPUs and Intel Xeon Phi processors is now widespread in the high performance computing community, with many applications delivering impressive performance gains. However, programming these systems for high performance, performance portability and software maintainability has been a challenge. In this paper we discuss experiences porting applications to the Titan system. Titan, which began planning in 2009 and was deployed for general use in 2013, was the first multi-petaflop system based on accelerator hardware. To ready applications for accelerated computing, a preparedness effort was undertaken prior to delivery of Titan. In this paper we report experiences and lessons learned from this process and describe how users are currently making use of computational accelerators on Titan.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Enhancing low-temperature sintering in the MgO-LiF system: Mechanistic insights

In the present article, we provide compelling evidence that minor (1 wt%) additions of micron and nanometre-sized LiF particles in MgO decompose leading to free Li diffusing into MgO surfaces enhancing vacancy production during direct current sintering. The addition of nanometre-sized LiF particles leads to a > 500 °C reduction in the sintering temperature and over 99 % theoretical density of final consolidated compacts. Correlating differential scanning calorimetry with in-situ x-ray diffraction, together with Schottky calculations, post sintering electron microscopy and laser induced breakdown spectroscopy, we uncover critical insights into this impressive reduction in sintering temperature. Our quantitative analysis reveals that MgO and LiF interact at low temperatures with the diffusion of Li into the surface of MgO particles due to the intrinsic structural disorder of the LiF and MgO crystallites. Nanometre-sized LiF particles were found to react the most at low temperatures due to their increased structural disorder. Our multimodal characterization points to a Li-promoted densification and sintering mechanism. This impressive reduction in sintering temperature can be harnessed to promote low-temperature fabrication of MgO-based composites for technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2012

P25 niblet-like coated on large void space TiO{sub 2} nanotubes arrays for high-rate charge-collection and improved photoconversion efficiency

A niblet-like P25-coated large void space TiO{sub 2} nanotubes arrays (PCTs) has been synthesized by decorating P25 nanoparticles on a rapidly-synthesized large void space TiO{sub 2} nanotube arrays (LTAs) with an appropriate hydrothermal treatment approach in a Teflon-lined stainless steel autoclave. Some key factors and probable synthetic mechanisms have been investigated to obtain an optimal route. Exhilaratingly, the as-synthesized PCTs and LTAs show impressive morphologies, structures and very large void space. And the most important is that, compared with LTAs, the decorated PCTs demonstrates significantly improved dye loading and high-rate charge-collection capability and thus leads to a more than double of the solar cell efficiency than that of LTAs (from 1.46% of LTAs to 3.00% of PCTs under simulated AM 1.5 conditions in our case). - Graphical abstract: The top view and cross-section SEM images of obtained electrode materials (LTAs and PCTs), with the schematic diagram (on the right) showing the kinetic advantages of the PCTs in charge collection and transmission. Highlights: Black-Right-Pointing-Pointer A large void space TiO{sub 2} nanotubes arrays (LTAs) was fabricated in not more than 12 h. Black-Right-Pointing-Pointer A niblet-like P25-coated void space TiO{sub 2} nanotubes arrays (PCTs) has been synthesized based on the LTAs. Black-Right-Pointing-Pointer Some key factors, probable synthetic mechanisms and optimal synthetic route are investigated. Black-Right-Pointing-Pointer The PCTs and LTAs show impressive morphologies, structures and greatly improved dye loading capability. Black-Right-Pointing-Pointer The PCTs shows enhanced charge-collection and light scattering properties and double solar cell efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Co-transport of water and p-xylene through carbon molecular sieve membranes

Carbon molecular sieve (CMS) materials are a potential candidate for scalable and high-performance reverse osmosis membranes due to their impressive chemical and thermal stabilities. Moreover, they have the potential to enable impressive rejections of small neutral solutes from water based on their known ability to separate small organic molecules. CMS has been extensively examined for gas and organic solvent separations, but the transport of organic and aqueous mixtures through CMS microstructures is poorly understood. In this work, we investigated the sorption, diffusion, and permeation behavior of organic compounds and water in poly(vinylidene fluoride)(PVDF)-derived CMS (PVDF-CMS). Experimental observations of diffusion, sorption, and permeation shows how the properties of penetrants such as polarity and molecular size affect the transport rates and selectivity. These basic transport and sorption parameters are utilized in sorption-diffusion models to permeation rates of water-organic mixtures in CMS membranes. The transport of water and p-xylene in CMS was experimentally confirmed to follow the sorption-diffusion mechanism. The sorption-diffusion model ideal permselectivity indicates that the CMS is p-xylene selective over water. Water/p-xylene mixture permeation experiments revealed an increased selectivity of p-xylene over water, thus providing tentative evidence for a competitive sorption-selective separation mechanism. Furthermore, this work suggests that CMS membranes exhibit organic-permeable separation properties in water/organic separations. The results presented here highlight the potential for the removal of dilute organics in water via CMS pervaporation membranes.

02 PETROLEUM↗