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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 469 records · Page 26

Superlattice-Structured Films by Magnetron Sputtering as New Era Electrodes for Advanced Lithium-ion Batteries

Sustaining sound structures in Si-based anodes is extremely challenging because of the high volumetric expansion that occurs upon cycling. To maintain high capacities over cycles, new designs rely on engineering-specific hierarchical geometries and/or optimized composite compositions such that at least one of the multiple elements serves as buffer and/or electron conductive pathways in the electrodes. In this paper, we report an innovative design in which alternating layers of periodic atomic structures involving multiple elements form a new anode material for lithium-ion batteries. In this work, a superlattice-structured amorphous film made using Si, Mo, and Cu is fabricated by a simple and scalable magnetron sputtering process for the first time. This continuous and repetitive superlattice formation along the film thickness provides a homogeneous stress-strain distribution. The Mo-Cu layer in the superlattice acts as an inactive-conductive layer and as a backbone to handle the volume expansion of active Si upon cycling. This nano-functional superlattice approach enables harnessing the high energy density of Si while maintaining its structural stability. As a result, the electrode exhibits high specific capacity and capacity retention even at high cycling rates. The possible use of the film in a full cell is also evaluated by cycling it vs. the LiMn 1.5 Ni 0.5 O 4 cathode. The full cell maintains a stable capacity of about 900 mAh g anode -1 over 150 cycles, at ~600 mA g -1 rate. The remarkable performance of this nano-functional superlattice film is found to be promising as anodes for applications that require high energy, long calendar life, and excellent abuse tolerance such as electric vehicle batteries.

25 ENERGY STORAGE↗

Synchrotron small-angle X-ray scattering technique for battery electrode study

Structure dependent stability is a concern for the achievement of high energy density electrode with long cycling lifetime, especially for alloying-type and conversion-type anodes. Substantial alterations in volume upon discharge-discharge process leads to particle pulverization and continuous consumption of electrolyte. Moreover, the nucleation and growth mechanism of Li 2 O and Li 2 S, which determines the rate performance of Li-O 2 and Li-S batteries, are still understudy. Microstructure characterization techniques have been applied to disclose the structural changes of active material at different charge/discharge states. Synchrotron small-angle X-ray scattering (SAXS) attracts considerable attention because of the high flux, high time resolution and nondestructive characteristics. In addition, SAXS patterns provide statistics structural information of electrode at micrometer scale. The commonly used coin cell with punched holes simplifies the application of in situ/operando SAXS measurement. Here, this review discusses the research about the SAXS technique in the characterization of electrode in different batteries.

25 ENERGY STORAGE↗

Catalytic Hydrogenolysis of Polyethylene Under Reactive Separation

Deconstruction of polyolefins by catalytic hydrogenolysis is typically accompanied by the generation of undesired light gases. At reaction temperatures, the desired liquid products also tend to be volatile. Secondary cleavage of these liquid products contributes to light gas formation. The latter process was mitigated by reactive separation, continuously separating the liquid products from the catalyst throughout the experiment. At equivalent conversion, the yield and selectivity for oligomeric liquid species are increased under reactive separation, even though the carbon–carbon bond cleavage rate is slower than that in sealed experiments. More light gas is formed in the sealed reactor. Under 1 atm H 2 partial pressure, alkenes accompany the typical alkane hydrogenolysis products. Further, the alkene yield is higher, with greater selectivity for valuable α-olefins under reactive separation. These results provide the mechanistic insight that terminal alkenes are primary products of carbon–carbon bond cleavage during hydrogenolysis under experimental conditions, and secondary deconstruction of these species produces light gases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Endotaxial stabilization of 2D charge density waves with long-range order

Charge density waves are emergent quantum states that spontaneously reduce crystal symmetry, drive metal-insulator transitions, and precede superconductivity. In low-dimensions, distinct quantum states arise, however, thermal fluctuations and external disorder destroy long-range order. Here we stabilize ordered two-dimensional (2D) charge density waves through endotaxial synthesis of confined monolayers of 1T-TaS 2 . Specifically, an ordered incommensurate charge density wave (oIC-CDW) is realized in 2D with dramatically enhanced amplitude and resistivity. By enhancing CDW order, the hexatic nature of charge density waves becomes observable. Upon heating via in-situ TEM, the CDW continuously melts in a reversible hexatic process wherein topological defects form in the charge density wave. From these results, new regimes of the CDW phase diagram for 1T-TaS 2 are derived and consistent with the predicted emergence of vestigial quantum order.

36 MATERIALS SCIENCE↗

Kubernetes for the Deep Underground Neutrino Experiment Data Acquisition

The Deep Underground Neutrino Experiment (DUNE) is a next-generation long-baseline neutrino experiment based in the USA which is expected to start taking data in 2029. DUNE aims to precisely measure neutrino oscillation parameters by detecting neutrinos from the LBNF beamline (Fermilab) at the Far Detector, 1,300 kilometres away, in South Dakota at the Sanford Underground Research Facility. The Far Detector will consist of four cryogenic Liquid Argon Time Projection Chamber detectors of 17 kT, each producing more than 1 TB/sec of data. The main requirements for the data acquisition system are the ability to run continuously for extended periods of time, with a 99% up-time requirement, and the functionality to record both beam neutrinos and low energy neutrinos from the explosion of a neighbouring supernova, should one occur during the lifetime of the experiment. The key challenges are the high data rates that the detectors generate and the deep underground environment, which places constraints on power and space. To overcome these challenges, DUNE plans to use a highly optimised C++ software suite and a server farm of about 110 nodes continuously running about two hundred multicore processes located close to the detector, 1.5 kilometres underground. Thirty nodes will be at the surface and will run around two hundred processes simultaneously. DUNE is studying the use of the Kubernetes framework to manage containerised workloads and take advantage of its resource definitions and high up-time services to run the DAQ system. Progress in deploying these systems at the CERN neutrino platform on the prototype DUNE experiments is reported.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Estimation of Participation Factors Using the Synchrosqueezed Wavelet Transform

This paper proposes a data-driven approach for estimating participation factors for a power system using only simulation results on selected disturbances. The approach is purely response-based and does not need a linearized system model for eigen-analysis, which makes it applicable to systems whose detailed, complete mathematical models are not available. Considering the unavoidable nonlinearity as exhibited in the transient period of a system response, the Synchrosqueezed Wavelet Transform is applied to simulated responses for modal analysis to obtain participation factors. Based on simulations of Kundur's two-area system using both the electromagnetic transient model and phasor model, the participation factors estimated by the proposed approach are compared with two other signal processing tools, the Prony analysis and continuous wavelet transform, and are also benchmarked with conventional model-based participation factors.

participation factor↗

Ex-Situ Recrystallization of CIGS via Metal Halides

Post Deposition Treatments (PDT) have been key to improving the efficiency of CIGS solar cells. While efficiency has continued to increase, for thermal evaporation processes, high substrate temperature and low deposition rates are a necessity. For many chemical processes, chemical vapor transport techniques can be used to both purify and grow both large and pure crystalline compounds. This is often done with a halide species and temperature. Here, by using the substituent metals of CIGS in confluence with a halide, we explored the possibility to grow a CIGS layer at low temperature and fast rate while still having sufficiently high efficiency.

14 SOLAR ENERGY↗

Effects of O 2 addition on in-plasma photo-assisted etching of Si with chlorine

Addition of oxygen was used to control the in-plasma photo-assisted etching (PAE) of p-type Si(100) and poly-Si in a high density, inductively coupled, Faraday-shielded, Ar/Cl 2 (225/25 SCCM), 60 mTorr plasma. After etching, samples were transferred under vacuum to an UHV x-ray photoelectron spectroscopy chamber for surface analysis. Samples etched under PAE conditions (ion energies below the ionassisted etching, IAE, threshold) had a thicker surface oxide and lower [Cl] surface concentration, when compared to samples etched under IAE conditions (ion energies above the IAE threshold). PAE was found not to be affected by 0.1 or 0.25 SCCM O 2 addition, while etching stopped with more than 0.5 SCCM O 2 addition. IAE with RF power on the sample stage, resulting in -65 V self-bias, was not affected by up to 2 SCCM of oxygen addition but decreased rapidly when more than 5 SCCM O 2 was added to the plasma. These results imply that PAE may be completely suppressed, while IAE occurs unobstructed. The implications of these findings are discussed in view of applications involving continuous wave and pulsed-plasma processes.

36 MATERIALS SCIENCE↗

Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine

The continued development of plasma-assisted processing techniques requires a fundamental understanding of plasma-surface interactions. Molecular dynamics (MD) simulations have been employed to complement experimental studies and better understand the properties of such systems. Recently, machine learning (ML) methods have enabled the development of ab initio-based interatomic potentials, which can be generalized to complex combinations of multiple atom types. In this work, we use ML potentials developed using the Deep Potential Molecular Dynamics (DeepMD) framework to provide a model of ion-enhanced etching of Si by Cl atoms. We demonstrate the importance of proper selection of the training data set to the accuracy of the DeepMD model and compare our results to MD results using empirical potentials, as well as to experimental measurements. Exposure of undoped Si at 300 K to thermal Cl atoms yields a steady-state Cl coverage of 1.25 monolayers, which is slightly lower than the value obtained in previous experimental studies. Predictions of Si etch yields by simultaneous Cl atom and Ar + ion impacts as a function of ion energy, neutral to ion flux ratio, and angle of incidence of the ions are in reasonably good agreement with classical MD results and experimental measurements. Finally, etch yields and SiCl x mixed layer thicknesses during simultaneous bombardment of the Si(100) surface by Cl atoms and Cl + ions are in good agreement with experimental data. In conclusion, the present work is a necessary condition for the extension of the DeepMD procedure to more complex systems of interest in plasma-surface interactions.

Artificial neural networks↗

Squeezed Light Stimulated Raman Scattering (SRS) Microscopy for Bioenergy Applications

Stimulated Raman scattering (SRS) microscopy using picosecond near-IR pulses have provided a great penetration depth with reduced fluorescence interference when imaging biological samples for bioenergy applications. These tools have provided insight into 1) tracking the degradation of chemical composites in biomass feedstocks to investigate the recalcitrant factors during the deconstruction processes, 2) monitoring the production of chemicals in photosynthetic plants and wood-digesting microorganisms, and 3) probing plant-bacteria interactions. However, the above processes are usually slow and require continuous imaging for an extended period. This is challenging for classic SRS because the laser power needed to achieve enough sensitivity causes photodamage in the samples during such long experiments. Quantum-squeezed light with reduced noise in the intensity quadrature can improve the sensitivity of classic SRS microscopy beyond the shot noise limit. The successful squeezing of one of the picosecond pulses in the above SRS will improve sensitivity and reduce photodamage, greatly expanding the range of studies available to SRS microscopy.

BIOMASS FUELS↗

Batteries Annual Progress Report (FY2019)

The Vehicle Technologies Office (VTO) of the Department of Energy (DOE) conducts research and development (R&D) on advanced transportation technologies that would reduce the nation’s use of imported oil and would also lead to reductions in harmful emissions. Technologies supported by VTO include electric drive components such as advanced energy storage devices (primarily batteries), power electronics and electric drive motors, advanced structural materials, energy efficient mobility systems, advanced combustion engines, and fuels. VTO is focused on funding early-stage high-reward/high-risk research to improve critical components needed for more fuel efficient (and cleaner-operating) vehicles. One of the major VTO objectives is to enable U.S. innovators to rapidly develop the next generation of technologies that achieve the cost, range, and charging infrastructure necessary for the widespread adoption of plug-in electric vehicles (PEVs). An important prerequisite for the electrification of the nation’s light duty transportation sector is development of more cost-effective, longer lasting, and more abuse-tolerant PEV batteries. One of the ultimate goals of this research, consistent with the current vehicle electrification trend, is an EV which can provide the full driving performance, convenience, and price of an internal combustion engine (ICE) vehicle. To achieve this, VTO has established the following overarching goal (Source: FY2021 Congressional Budget Justification1): …identify new battery chemistry and cell technologies with the potential to reduce the cost of electric vehicle battery packs by more than half, to less than $100/kWh (ultimate goal is $60/kWh battery cell cost), increase range to 300 miles, and decrease charge time to 15 minutes or less by 2028. VTO works with key U.S. automakers through the United States Council for Automotive Research (USCAR) – an umbrella organization for collaborative research consisting of Fiat Chrysler Automobiles (FCA), the Ford Motor Company, and General Motors. Collaboration with automakers through the partnership known as U.S. Driving Research and Innovation for Vehicle Efficiency and Energy Sustainability (U.S. DRIVE) attempts to enhance the relevance and the success potential of its research portfolio. VTO competitively selects projects for funding through funding opportunity announcements (FOAs). Directly-funded work at the national laboratories are awarded competitively through a lab-call process. During the past year, VTO continued R&D in support of PEVs. Stakeholders for VTO R&D include universities, national laboratories, other government agencies and industry (including automakers, battery manufacturers, material suppliers, component developers, private research firms, and small businesses). This document summarizes the progress of VTO battery R&D projects supported during the fiscal year 2019 (FY 2019).

25 ENERGY STORAGE↗

AMPX and SCALE Nuclear Data Libraries for Depletion [Slides]

This presentation touches on AMPX and SCALE nuclear data libraries for depletion. AMPX is a nuclear data processing code suite that generates continuous-energy and multigroup neutron and gamma libraries used in SCALE and VERA, covariance data used in S/U calculations, and depletion, activation and decay origin data for Oak Ridge Isotope Generation code (ORIGEN).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ab initio Geochemistry of Hydrous Phases (Final Report)

Hydrous phases are among the most important Earth components. They are important for a broad suite of Earth processes, including the origin of life. From both thermodynamic and structural perspectives, however, they represent some of the most complex naturally occurring materials: their bonding often includes a combination of covalent solid, weak ionic, van der Waals, and hydrogen bonding, all within large unit cells. Most are solid solutions, and many are prone to variations in layer packing. Thermodynamic modeling of these materials is fundamental for understanding present and past natural processes, including those that shaped—and continue to shape—the structure and evolution of our planet. Yet, the thermodynamic properties of these materials at appropriate conditions are challenging to measure. To make significant progress and attain a deep understanding of these materials requires an atomistic theoretical approach.

36 MATERIALS SCIENCE↗

Vitrification of Hanford Tank 241-AP-105 Waste at 7 M Na and Equivalent Simulant

Hanford Site nuclear waste is to be vitrified at the Waste Treatment and Immobilization Plant (WTP), which is a part of the safe and efficient retrieval, treatment, and disposal mission of the U.S. Department of Energy Office of River Protection. Hanford tank 241-AP-105 (referred to herein as AP-105) is one of the initial Hanford radioactive tank wastes planned to be processed and vitrified. A portion of AP-105 waste was retrieved by Washington River Protection Solutions, LLC (WRPS) and transferred to Pacific Northwest National Laboratory (PNNL). The waste went through dilution by Columbia River water to reach a target sodium (Na) concentration of 7 M, solids filtration, and cesium removal by ion exchange. A glass composition was calculated from the Kim et al. glass models to satisfy the WTP baseline requirements based on the as-received sample and the target dilution to 7 M, from which a simulant was calculated and glass forming chemical (GFC) additions were determined to form a liquid/solids mixture called melter feed. To prepare for the processing of the 7 M Na AP-105 waste melter feed and learn about the production expectations, the melter feed simulant of 7 M Na AP-105 waste was processed in a non-radioactive, continuous laboratory-scale melter (CLSM) system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Understanding Event Trajectories Across Massive Temporal Datasets with Word Embeddings and Visualization

In collaboration with researchers from Virginia Tech, Savannah River National Laboratory has continued development of a natural language processing pipeline to identify and extract events of interest from massive open data sources in the domain of worldwide state-sponsored civil nuclear energy. The foundation of the pipeline is built on compass aligned temporal word embedding models, whereby contextual shifts are automatically identified by comparing keyword embedding vectors across successive time windows. Within the approach, a contextual shift indicates the occurrence of a potential event of interest. However, in such a broad topical domain that captures events at a global scale, across various life cycle stages, and across numerous different technology types, a user that is monitoring events may have broad interests in capturing many different event types with varying degrees of signal. As such, the quantity of information that may be returned from an automated event extraction pipeline can be substantial, requiring manual effort to sift through the information to identify any relevant bits of information. Therefore, a more streamlined workflow that aids in directing a user toward specific information at different points in time is necessary. The workflow presented here has been developed with this concept in mind, built on top of the initial prototype event extraction pipeline, whereby a user can analyze temporal text-based data sources at multiple different contextual levels to isolate key points in time and key subdomains captured within a data corpus. Using multiple corpuses that consist of approximately 7 million Tweets and 7 million news articles, the team has extended compass aligned temporal word embedding models to establish an interconnected and hierarchical structure that relates known key words of interest to documents, local topics (i.e., within a time window), and global topics across the corpuses. All of this information is packaged into a visual analytics system that is linked to the information extraction pipeline and enables a user to identify contextual information that describes the evolution of a high dimensional embedding space across time to isolate changes of interest and explore associated events. This report demonstrates the use of these analytics and a means to fuse information across multiple datasets.

97 MATHEMATICS AND COMPUTING↗

Final Technical Report - Rapid Surface Microanalysis using a Low Temperature Plasma

This project focused on improving our current understanding and scientific knowledge in the area of plasma-surface interactions and plasma assisted material synthesis related to advanced microelectronics and nanotechnology. Current challenges include: controlling the interaction of Low Temperature Plasma (LTP) with a single layer of atoms to manufacture integrated circuits, continued miniaturization of integrated circuits, LTP processing of material surfaces and thin films to enable industrial scale fabrication of advanced microelectronics, synthesis of new materials, nanomaterials, nanotubes, and complex materials, Technology developed in this subtopic is of value to either (i) enable scans of surfaces (~1 sq. cm area) using various microscopies (electron, optical, other) at high resolution (micron or sub-micron resolution) rapidly (hours or days rather than years to complete a high-resolution scan of such a large surface area), or (ii) enable scans of surfaces (~1 sq. cm area) using various microscopies (electron, optical, other) at relatively low resolution rapidly, then apply algorithms to select spots for micron-scale imaging. Sputtering occurs when particles of a solid material are ejected from its surface by energetic particles from a plasma. While the degradation of the solid material and the subsequent deposition of the ejected material onto vulnerable surfaces are the usual subjects of sputtering studies, plasma science has yet to be combined with sputtering to create new diagnostics devices and systems. Small changes in the design of the plasma discharge device make it possible to create broad plasma beams for rapid scanning or small plasma beams to obtain the distribution of ejected elements with micron resolution. In the high-resolution use, the ion flux is extracted from the gas-discharge plasma and focused by a spherical emission surface to micron sizes onto the target specimen, providing very local sputtering and local elemental analysis. We call this “self-focusing”. The radiation from the excited and ionized sputtered atoms is recorded by a spectrometer through a window and fiberglass cable and analyzed with standard software packages used for optical glow discharge spectroscopy. Computer simulations of beam formation were used to verify and optimize the designs to be tested. A prototype was designed, constructed, and used to start experiments of beam formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Multi-Functional Smart Structures for Smart Vehicles

This report summarizes the development of a new class of recyclable multi-functional composite materials for production of lightweight smart structures and surfaces. Functional high stiffness conductive composites were processed using molding methods that integrated continuous fiber and additively manufactured features. Methods for integration of sensing functionality and controls were also developed to reduce system cost while providing a new capability for structural health monitoring. This new class of composites is applicable to a broad range of vehicle interior, exterior and battery enclosure systems. By way of demonstration, a vehicle instrument panel cross car beam was developed that provided a 38% mass savings compared to steel while maintaining a cost penalty competitive to alternate lightweight material solutions. These technologies were validated for implementation by a uniquely qualified project team comprising a US automotive OEM, Tier 1 and Tier 2 supplier, with key contributions from Oak Ridge National Lab, Purdue University and Michigan State University.

33 ADVANCED PROPULSION SYSTEMS↗

Process development and scale-up of value added molecules (CRADA Final Report)

In this project, a genetically modified Saccharomyces cerevisiae was used to produce Histamine via fermentation of dextrose. Zymergen provided a tech transfer document based on their 1 L studies, where they observed a titer of 0.9 g/L with this strain. The ABPDU staff performed two bench scale campaigns, with four 2 L reactors in each campaign, to carry out tech transfer and process optimization studies. Optimization was pursued by varying initial glucose concentration, feed initiation conditions, feed strategies, vitamin supplementation, inoculum size, etc. We chose a 2 L process condition, with 4% inoculum volume, continuous feed initiated after complete ethanol depletion, that yielded the most promising titers (2.41 g/L) for scale up to 300 L.

60 APPLIED LIFE SCIENCES↗