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At least 883 records · Page 49

Disordered Rocksalts as High‐Energy and Earth‐Abundant Li‐Ion Cathodes

To address the growing demand for energy and support the shift toward transportation electrification and intermittent renewable energy, there is an urgent need for low‐cost, energy‐dense electrical storage. Research on Li‐ion electrode materials has predominantly focused on ordered materials with well‐defined lithium diffusion channels, limiting cathode design to resource‐constrained Ni‐ and Co‐based oxides and lower‐energy polyanion compounds. Recently, disordered rocksalts with lithium excess (DRX) have demonstrated high capacity and energy density when lithium excess and/or local ordering allow statistical percolation of lithium sites through the structure. This cation disorder can be induced by high temperature synthesis or mechanochemical synthesis methods for a broad range of compositions. DRX oxides and oxyfluorides containing Earth‐abundant transition metals have been prepared using various synthesis routes, including solid‐state, molten‐salt, and sol‐gel reactions. This review outlines DRX design principles and explains the effect of synthesis conditions on cation disorder and short‐range cation ordering (SRO), which determines the cycling stability and rate capability. In addition, strategies to enhance Li transport and capacity retention with Mn‐rich DRX possessing partial spinel‐like ordering are discussed. Finally, the review considers the optimization of carbon and electrolyte in DRX materials and addresses key challenges and opportunities for commercializing DRX cathodes.

Li-ion batteries↗

CAN-D: A Modular Four-Step Pipeline for Comprehensively Decoding Controller Area Network Data

Controller area networks (CANs) are a broadcast protocol for real-time communication of critical vehicle subsystems. Original equipment manufacturers of passenger vehicles hold secret their mappings of CAN data to vehicle signals, and these definitions vary according to make, model, and year. Without these mappings, the wealth of real-time vehicle information hidden in the CAN packets is uninterpretable, severely impeding vehicle-related research, including CAN cybersecurity and privacy studies, aftermarket tuning, efficiency and performance monitoring, and fault diagnosis to name a few. Guided by the four-part CAN signal definition, we present CAN-D (CAN-Decoder), a modular, four-step pipeline for identifying each signal's boundaries (start bit and length), endianness (byte ordering), signedness (bit-to-integer encoding), and by leveraging diagnostic standards, augmenting a subset of the extracted signals with meaningful, physical interpretation. En route to CAN-D, we provide a comprehensive review of the CAN signal reverse engineering research. All previous methods ignore endianness and signedness, rendering them incapable of decoding many standard CAN signal definitions. Incorporating endianness grows the search space from 128 to 4.72E21 signal tokenizations and introduces a web of changing dependencies. In response, we formulate, formally analyze, and provide an efficient solution to an optimization problem, allowing identification of the optimal set of signal boundaries and byte orderings. In addition, we provide two novel, state-of-the-art signal boundary classifiers—both of which are superior to previous approaches in precision and recall in three different test scenarios—and the first signedness classification algorithm, which exhibits a $>$ 97% F-score. Altogether, CAN-D is the only solution with the potential to extract any CAN signal that is also the state of the art. In evaluation on 10 vehicles of different makes, CAN-D's average $\ell ^1$ error is five times better (81% less) than all previous methods and exhibits lower average error, even when considering only signals that meet prior methods’ assumptions. Finally, CAN-D is implemented in lightweight hardware, allowing for an on-board diagnostic (OBD-II) plugin for real-time in-vehicle CAN decoding.

42 ENGINEERING↗

Radioactive Waste Management in a Treatability and Optimisation Perspective - 17527

In order to meet recycling criteria or to fulfil Waste Acceptance Criteria (WAC) for disposal there are many different management concepts for radioactive waste that can be applied. Which concept or set of concepts to use to optimize waste management depends on several factors, among them, the regulatory framework for recycling, the availability of a disposal facility and the acceptance criteria for disposal. The required pre-treatment and other pre-disposal activities should be carefully analyzed for each of the disposal options, as they are significant contributors to the total cost for managing the waste. Waste Acceptance Criteria are living documents that should be updated when regulatory framework changes as well as when new treatment methods and new packaging and barrier systems develop. Each waste treatment facility, has its own specific limitations and therefore its own WAC/CFA (conditions for acceptance), which depends both on the plant design and national legislation. Many waste owners, countries or licensees, have their preferred, and in some cases well established, waste routes for certain waste streams. In some countries, the full chain from waste treatment through to disposal of radioactive waste is in place, whilst other countries still are in the process of establishing their repository program. The worst case scenario for any licensee or waste owner is waste which is not possible to qualify for disposal. This can be due to poor or degraded waste containers, unspecified content in waste packages, or wastes that are not suitable for disposal in their current form. Such deficiencies result in expensive actions related to waste retrieval, new characterisation and/or costly investigations. The EDF Group has a fleet of waste treatment facilities and has, for decades, provided waste treatment services to domestic and international customers. This paper will discuss important waste owner considerations and EDF experiences related to the optimization of the waste management process. This will be from both a treatment and an end-state perspective. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Enabling full-scale grain boundary mitigation in polycrystalline perovskite solids

There exists a considerable density of interaggregate grain boundaries (GBs) and intra-aggregate GBs in polycrystalline perovskites. Mitigation of intra-aggregate GBs is equally notable to that of interaggregate GBs as intra-aggregate GBs can also cause detrimental effects on the photovoltaic performances of perovskite solar cells (PSCs). Here, we demonstrate full-scale GB mitigation ranging from nanoscale intra-aggregate to submicron-scale interaggregate GBs, by modulating the crystallization kinetics using a judiciously designed brominated arylamine trimer. The optimized GB-mitigated perovskite films exhibit reduced nonradiative recombination, and their corresponding mesostructured PSCs show substantially enhanced device efficiency and long-term stability under illumination, humidity, or heat stress. The versatility of our strategy is also verified upon applying it to different categories of PSCs. Our discovery not only specifies a rarely addressed perspective concerning fundamental studies of perovskites at nanoscale but also opens a route to obtain high-quality solution-processed polycrystalline perovskites for high-performance optoelectronic devices.

36 MATERIALS SCIENCE↗

The “UV-route” to Search for Blue Straggler Stars in Globular Clusters: First Results from the HST UV Legacy Survey

We used data from the Hubble Space Telescope UV Legacy Survey of Galactic Globular Clusters to select the Blue Straggler Star (BSS) population in four intermediate/high density systems (namely NGC 2808, NGC 6388, NGC 6541, and NGC 7078) through a “UV-guided search.” This procedure consists of using the F275W images in each cluster to construct the master list of detected sources, and then force it to the images acquired in the other filters. Such an approach optimizes the detection of relatively hot stars and allows the detection of a complete sample of BSSs even in the central region of high-density clusters, because the light from the bright cool giants, which dominates the optical emission in old stellar systems, is sensibly reduced at UV wavelengths. Our UV-guided selections of BSSs have been compared to the samples obtained in previous, optical-driven surveys, clearly demonstrating the efficiency of the UV approach. In each cluster we also measured the parameter A {sup +}, defined as the area enclosed between the cumulative radial distribution of BSSs and that of a reference population, which traces the level of BSS central segregation and the level of dynamical evolution suffered by the system. The values measured for the four clusters studied in this paper nicely fall along the dynamical sequence recently presented for a sample of 25 clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

Vinylsilanes as Chain-Transfer Agents in Ethylene Polymerization: Direct Synthesis of Heterotelechelic Polyolefins

A single-step route to heterotelechelic polyethylene is enabled by palladium-diimine-catalyzed polymerization of ethylene using vinylsilanes as chain-transfer agents. The reaction affords α-alkenyl-ω-silyl end-capped heterotelechelic polymers whose molecular weights are controllable over a wide range by adjusting the [ethylene]/[vinylsilane] molar ratios. Notably, highly efficient end-capping with silanes carrying a variety of functionalities can be achieved under the optimized conditions. Furthermore, the alkenyl- and silyl-terminated telechelics serve as polymer precursors for further reactions and can be converted into additional telechelic functionalized polyolefins in good yields.

Chen, Zhi-Hao [University of Houston, TX (United S↗

Improving the W Coating Uniformity by a COMSOL Model-Based CVD Parameter Study for Denser W f /W Composites

Tungsten (W) has the unique combination of excellent thermal properties, low sputter yield, low hydrogen retention, and acceptable activation. Therefore, W is presently the main candidate for the first wall and armor material for future fusion devices. However, its intrinsic brittleness and its embrittlement during operation bears the risk of a sudden and catastrophic component failure. As a countermeasure, tungsten fiber-reinforced tungsten (W f /W) composites exhibiting extrinsic toughening are being developed. A possible W f /W production route is chemical vapor deposition (CVD) by reducing WF 6 with H 2 on heated W fabrics. The challenge here is that the growing CVD-W can seal gaseous domains leading to strength reducing pores. In previous work, CVD models for W f /W synthesis were developed with COMSOL Multiphysics and validated experimentally. In the present article, these models were applied to conduct a parameter study to optimize the coating uniformity, the relative density, the WF 6 demand, and the process time. A low temperature and a low total pressure increase the process time, but in return lead to very uniform W layers at the micro and macro scales and thus to an optimized relative density of the W f /W composite. High H 2 and low WF 6 gas flow rates lead to a slightly shorter process time and an improved coating uniformity as long as WF 6 is not depleted, which can be avoided by applying the presented reactor model.

36 MATERIALS SCIENCE↗

Soft-Bake Purification of SWCNTs Produced by Pulsed Laser Vaporization

The "soft-bake" method is a simple and reliable initial purification step first proposed by researchers at Rice University for single-walled carbon nanotubes (SWCNT) produced by high-pressure carbon mon oxide disproportionation (HiPco). Soft-baking consists of annealing as-produced (raw) SWCNT, at low temperatures in humid air, in order to degrade the heavy graphitic shells that surround metal particle impurities. Once these shells are cracked open by the expansion and slow oxidation of the metal particles, the metal impurities can be digested through treatment with hydrochloric acid. The soft-baking of SWCNT produced by pulsed-laser vaporization (PLV) is not straightforward, because the larger average SWCNT diameters (.1.4 nm) and heavier graphitic shells surrounding metal particles call for increased temperatures during soft-bake. A part of the technology development focused on optimizing the temperature so that effective cracking of the graphitic shells is balanced with maintaining a reasonable yield, which was a critical aspect of this study. Once the ideal temperature was determined, a number of samples of raw SWCNT were purified using the soft-bake method. An important benefit to this process is the reduced time and effort required for soft-bake versus the standard purification route for SWCNT. The total time spent purifying samples by soft-bake is one week per batch, which equates to a factor of three reduction in the time required for purification as compared to the standard acid purification method. Reduction of the number of steps also appears to be an important factor in improving reproducibility of yield and purity of SWCNT, as small deviations are likely to get amplified over the course of a complicated multi-step purification process.

Yowell, Leonard↗

Multiphysics Computational-Fluid-Dynamics (CFD) for Design and Scale-Up of Gas Bioreactors that Utilize CO2

Gas fermentation technology offers sustainable and high carbon-efficiency routes to fuels and chemicals. However, efficiently delivering low-solubility substrate gases to production-scale bioreactors is a significant technical challenge that could limit productivity. We perform fundamental and applied multiphysics computational fluid dynamics (CFD) research targeting specific challenges of gas delivery in fermentation systems that utilize varied gas-compositions, for e.g. CO2/CO/CH4/H2 substrates: bubble dynamics, coupled mass-transfer and reaction, that can lead to optimal reactor designs at scale. This work will support BETO goals towards greenhouse gas reduction, derisking technologies toward commercialization/deployment and sustainable-aviation-fuel synthesis targets.

BIOMASS FUELS↗

Surface Composition Impacts Selectivity of ZnTe Photocathodes in Photoelectrochemical CO 2 Reduction Reaction

Light-driven reduction of CO 2 into chemicals using a photoelectrochemical (PEC) approach is considered as a promising way to meet the carbon neutral target. The very top surface of the photoelectrode and semiconductor/electrolyte interface plays a pivotal role in defining the performance for PEC CO 2 reduction. However, such impact remains poorly understood. Here, we report an electrodeposition-annealing route for tailoring surface composition of ZnTe photocathodes. Our work demonstrates that a Zn-rich surface on the ZnTe photocathode is essential to impact the CO 2 reduction activity and selectivity. In particular, the Zn-rich surface not only facilitated the interfacial charge carrier transfer, but also acted as electrocatalyst for boosting carbon product selectivity and suppressing the hydrogen evolution reaction. This work provides a new avenue to optimize the photocathode, as well as improvement of the CO 2 RR performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Realizing nearly-free-electron like conduction band in a molecular film through mediating intermolecular van der Waals interactions

Collective molecular physical properties can be enhanced from their intrinsic characteristics by templating at material interfaces. Here we report how a black phosphorous (BP) substrate concatenates a nearly-free-electron (NFE) like conduction band of a C 60 monolayer. Scanning tunneling microscopy reveals the C 60 lowest unoccupied molecular orbital (LUMO) band is strongly delocalized in two-dimensions, which is unprecedented for a molecular semiconductor. Experiment and theory show van der Waals forces between C 60 and BP reduce the inter-C 60 distance and cause mutual orientation, thereby optimizing the π-π wave function overlap and forming the NFE-like band. Electronic structure and carrier mobility calculations predict that the NFE band of C 60 acquires an effective mass of 0.53–0.70 m e ( m e is the mass of free electrons), and has carrier mobility of ~200 to 440 cm 2 V -1 s -1 . The substrate-mediated intermolecular van der Waals interactions provide a route to enhance charge delocalization in fullerenes and other organic semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structural refinement of Pbnm-type perovskite films from analysis of half-order diffraction peaks

Engineering structural modifications of epitaxial perovskite thin films is an effective route to induce new functionalities or enhance existing properties due to the close relation of the electronic ground state to the local bonding environment. As such, there is a necessity to systematically refine and precisely quantify these structural displacements, particularly those of the oxygen octahedra, which is a challenge due to the weak scattering factor of oxygen and the small diffraction volume of thin films. In this paper, we present an optimized algorithm to refine the octahedral rotation angles using specific unit-cell-doubling half-order diffraction peaks for the a - a - c + Pbnm structure. The oxygen and A-site positions can be obtained by minimizing the squared-error between calculated and experimentally determined peak intensities using the (1/2 1/2 3/2) and (1/2 1/2 5/2) reflections to determine the rotation angle α about in-plane axes and the (1/2 5/2 1), (1/2 3/2 1), and (1/2 3/2 2) reflections to determine the rotation angle γ about the out-of-plane axis, whereas the convoluting A-site displacements associated with the octahedral rotation pattern can be determined using (1 1 1/2) and (1/2 1/2 1/2) reflections to independently determine A-site positions. The validity of the approach is confirmed by applying the refinement procedure to determine the A-site and oxygen displacements in a NdGaO 3 single crystal. Finally, the ability to refine both the oxygen and A-site displacements relative to the undistorted perovskite structure enables a deeper understanding of how structural modifications alter functionality properties in epitaxial films exhibiting this commonly occurring crystal structure.

74 ATOMIC AND MOLECULAR PHYSICS↗

Evaluating CUDA Portability with HIPCL and DPCT

HIPCL is expanding the scope of the CUDA portability route from an AMD platform to an OpenCL platform. In the meantime, the Intel DPC++ Compatibility Tool (DPCT) is migrating a CUDA program to a data parallel C++ (DPC++) program. Towards the goal of portability enhancement, we evaluate the performance of the CUDA applications from Rodinia, SHOC, and proxy applications ported using HIPCL and DPCT on Intel GPUs. After profiling the ported programs, we aim to understand their performance gaps, and optimize codes converted by DPCT to improve their performance. The open-source repository for the CUDA, HIP, and DPCT programs will be useful for the development of a translator.

Jin, Zheming↗

Mobile Emergency Generator Pre-Positioning and Real-Time Allocation for Resilient Response to Natural Disasters

Truck-mounted mobile emergency generators (MEGs) are critical flexibility resources of distribution systems (DSs) for resilient emergency response to natural disasters. However, they are currently under-utilized. For better utilization, this paper proposes dispatching MEGs as distributed generators in DSs to restore critical loads by forming multiple microgrids (MGs). As the travel time of MEGs on road networks (RNs) can greatly influence the outage duration of critical loads, a two-stage dispatch framework consisting of pre-positioning and real-time allocation is introduced, and the traffic issue is considered via the vehicle routing problem. Pre-positioning places MEGs in staging locations prior to a natural disaster, while real-time allocation sends MEGs from staging locations to restore critical loads by forming MGs in DSs after the natural disaster strikes. Specifically, with the objective of minimizing the expected outage duration of loads considering their priorities and demand sizes, pre-positioning is done via a scenario-based two-stage stochastic optimization problem, in which the first-stage pre-positioning decisions are evaluated by numbers of second-stage real-time allocation problems corresponding to considered scenarios of DS damage and RN damage/congestion. A scenario decomposition algorithm is applied to solve this problem. Illustrative cases demonstrate the effectiveness of the proposed dispatch scheme and algorithm.

Lei, Shunbo (ORCID:0000000181690821)↗

Enhanced Multi-Modal Access to Planetary Exploration

Tomorrow's Interplanetary Network (IPN) will evolve from JPL's Deep-Space Network (DSN) and provide key capabilities to future investigators, such as simplified acquisition of higher-quality science at remote sites and enriched access to these sites. These capabilities could also be used to foster public interest, e.g., by making it possible for students to explore these environments personally, eventually perhaps interacting with a virtual world whose models could be populated by data obtained continuously from the IPN. Our paper looks at JPL's approach to making this evolution happen, starting from improved communications. Evolving space protocols (e.g., today's CCSDS proximity and file-transfer protocols) will provide the underpinning of such communications in the next decades, just as today's rich web was enabled by progress in Internet Protocols starting from the early 1970's (ARPAnet research). A key architectural thrust of this effort is to deploy persistent infrastructure incrementally, using a layered service model, where later higher-layer capabilities (such as adaptive science planning) are enabled by earlier lower-layer services (such as automated routing of object-based messages). In practice, there is also a mind shift needed from an engineering culture raised on point-to-point single-function communications (command uplink, telemetry downlink), to one in which assets are only indirectly accessed, via well-defined interfaces. We are aiming to foster a 'community of access' both among space assets and the humans who control them. This enables appropriate (perhaps eventually optimized) sharing of services and resources to the greater benefit of all participants. We envision such usage to be as automated in the future as using a cell phone is today - with all the steps in creating the real-time link being automated.

interplanetary network (IPN)↗

Multi-Domain Routing in Delay Tolerant Networks

The goal of Delay Tolerant Networking (DTN) is to provide the missing ingredient for the ever-growing collection of communicating nodes in our solar system to become a Solar System Internet (SSI). Great strides have been made in modeling particular types of DTNs, such as schedule- or discovery-based. Now, analogously to the Internet, these smaller DTNs can be considered routing domains which must be stitched together to form the overall SSI. In this paper, we propose a framework for cross-domain routing in DTNs as well as methodologies for detecting these sub-domains. Example time-varying networks are given to demonstrate the techniques proposed. A basic component is the mathematical theory of sheaves, which unifies the underlying model of DTN routing algorithms, by giving rise to routing sheaves – these can be defined for the dynamic and scheduled networks as noted above, and can also be used to define the interfaces between these domains in order to route across them. An immediate application would be routing across discovery-based networks connected by scheduled networks. These DTN subdomains remain elusive, however, and need to become well-defined and properly sized for tractable computability. In particular, a balance must be determined between areas that are too large (i.e. large matrix computations) versus areas that are too small (i.e. “many” single-noded domains). Moreover, the connections between the domains should, at least locally, be chosen to optimize data flow and connectivity: we address this in three ways. First, tools from persistent homology are given to understand underlying structures, reminiscent of hierarchies in the Internet Protocol (IP) addressing. Second, we construct a notion of temporal graph curvature based on network geometry to analyze flows induced by dynamical processes on these networks. Finally, Schrodinger Bridges, a tool arising from statistical physics, are proposed as a method of constructing flows on time-evolving networks with desirable properties such as speed, robustness, and load sensitivity. We construct an approach to temporal hypergraphs to simultaneously model unicast, multicast, and broadcast, using the language of scheme theory, and then consider DTN network coding as a way to achieve network-level computation and organization. The paper concludes with a discussion and ideas for future work.

Alan Hylton↗

Final Report on Development of Optimized Field-Reversed Configuration Plasma Formation Techniques for Magnetized Target Fusion

The University of New Mexico (UNM) proposed a collaboration with Los Alamos National Laboratory (LANL) to develop and test methods for improved formation of field-reversed configuration (FRC) plasmas relevant to magnetized target fusion (MTF) energy research. MTF is an innovative approach for a relatively fast and cheap path to the production of fusion energy that utilizes magnetic confinement to assist in the compression of a hot plasma to thermonuclear conditions by an external driver. LANL is currently pursing demonstration of the MTF concept via compression of an FRC plasma by a metal liner z-pinch in conjunction with the Air Force Research Laboratory in Albuquerque, NM. A key physics issue for the FRC's ultimate success as an MTF target lies in the initial pre-ionization (PI) stage. The PI plasma sets the initial conditions from which the FRC is created. In particular, the PI formation process determines the amount of magnetic flux that can be trapped to form the FRC. A ringing theta pinch ionization (RTPI) technique, such as currently used by the FRX-L device at LANL, has the advantages of high ionization fraction, simplicity (since no additional coils are required), and does not require internal electrodes which can introduce impurities into the plasma. However RTPI has been shown to only trap 50% of the initial bias flux at best and imposes additional engineering constraints on the capacitor banks. The amount of trapped flux plays an important role in the FRC's final equilibrium, transport, and stability properties, and provides increased ohmic heating of the FRC through induced currents as the magnetic field decays. Increasing the trapped flux also provides the route to greatest potential gains in FRC lifetime, which is essential to provide enough time to translate and compress the FRC effectively. In conjunction with LANL we initially planned to develop and test a microwave break- down system to improve the initial PI plasma formation. The UNM team would design the microwave optics and oversee the fabrication and assembly of all components and assist with integration into the FRX-L machine control system. LANL would provide a preexisting 65 kW X-band microwave source and some associated waveguide hardware. Once constructed and installed, UNM would take the lead in operating the microwave breakdown system and conducting studies to optimize its use in FRC PI formation in close cooperation with the needs of the LANL MTF team. In conjunction with our LANL collaborators, we decided after starting the project to switch from a microwave plasma breakdown approach to a plasma gun technology to use for enhanced plasma formation in the FRX-L field-reversed configuration experiment at LANL. Plasma guns would be able to provide significantly higher density plasma with greater control over its distribution in time and space within the experiment. This would allow greater control and ne-tuning of the PI plasma formed in the experiment. Multiple plasma guns would be employed to fill a Pyrex glass test chamber (built at UNM) with plasma which would then be characterized and optimized for the MTF effort.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗