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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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Insights into the Ecological Diversification of the Hymenochaetales based on Comparative Genomics and Phylogenomics With an Emphasis on Coltricia
To elucidate the genomic traits of ecological diversification in the Hymenochaetales, we sequenced 15 new genomes, with attention to ectomycorrhizal (EcM) Coltricia species. Together with published data, 32 genomes, including 31 Hymenochaetales and one outgroup, were comparatively analyzed in total. Compared with those of parasitic and saprophytic members, EcM species have significantly reduced number of plant cell wall degrading enzyme genes, and expanded transposable elements, genome sizes, small secreted proteins, and secreted proteases. EcM species still retain some of secreted carbohydrate-active enzymes (CAZymes) and have lost the key secreted CAZymes to degrade lignin and cellulose, while possess a strong capacity to degrade a microbial cell wall containing chitin and peptidoglycan. There were no significant differences in secreted CAZymes between fungi growing on gymnosperms and angiosperms, suggesting that the secreted CAZymes in the Hymenochaetales evolved before differentiation of host trees into gymnosperms and angiosperms. Nevertheless, parasitic and saprophytic species of the Hymenochaetales are very similar in many genome features, which reflect their close phylogenetic relationships both being white rot fungi. Phylogenomic and molecular clock analyses showed that the EcM genus Coltricia formed a clade located at the base of the Hymenochaetaceae and divergence time later than saprophytic species. And Coltricia remains one to two genes of AA2 family. These indicate that the ancestors of Coltricia appear to have originated from saprophytic ancestor with the ability to cause a white rot. This study provides new genomic data for EcM species and insights into the ecological diversification within the Hymenochaetales based on comparative genomics and phylogenomics analyses.
Strongly correlated itinerant magnetism near superconductivity in NiTa 4 Se 8
Metallic ferromagnets with strongly interacting electrons often exhibit remarkable electronic phases such as ferromagnetic superconductivity, complex spin textures, and nontrivial topology. Here, in this report, we discuss the synthesis of a layered magnetic metal NiTa 4 Se 8 (or Ni 1/4 TaSe 2 ) with a Curie temperature of 58 Kelvin. Magnetization data and density functional theory calculations indicate that the nickel atoms host uniaxial ferromagnetic order of about 0.7µ B per atom, while an even smaller moment is generated in the itinerant tantalum conduction electrons. Strong correlations are evident in flat bands near the Fermi level, a high heat capacity coefficient, and a high Kadowaki-Woods ratio. Density functional theory calculations suggest that electron and hole Fermi surfaces in the ferromagnetic phase are associated with opposite spin polarization. When the system is diluted of magnetic ions, the samples become superconducting below about 2 Kelvin. We discuss possible mechanisms for superconductivity in this family.
Metabolic Engineering of Actinobacillus succinogenes Provides Insights into Succinic Acid Biosynthesis
Actinobacillus succinogenes , a Gram-negative facultative anaerobe, exhibits the native capacity to convert pentose and hexose sugars to succinic acid (SA) with high yield as a tricarboxylic acid (TCA) cycle intermediate. In addition, A. succinogenes is capnophilic, incorporating CO 2 into SA, making this organism an ideal candidate host for conversion of lignocellulosic sugars and CO 2 to an emerging commodity bioproduct sourced from renewable feedstocks. In this work, we report the development of facile metabolic engineering capabilities in A. succinogenes , enabling examination of SA flux determinants via knockout of the primary competing pathways—namely, acetate and formate production—and overexpression of the key enzymes in the reductive branch of the TCA cycle leading to SA. Batch fermentation experiments with the wild-type and engineered strains using pentose-rich sugar streams demonstrate that the overexpression of the SA biosynthetic machinery (in particular, the enzyme malate dehydrogenase) enhances flux to SA. Additionally, removal of competitive carbon pathways leads to higher-purity SA but also triggers the generation of by-products not previously described from this organism (e.g., lactic acid). The resultant engineered strains also lend insight into energetic and redox balance and elucidate mechanisms governing organic acid biosynthesis in this important natural SA-producing microbe. IMPORTANCE Succinic acid production from lignocellulosic residues is a potential route for enhancing the economic feasibility of modern biorefineries. Here, we employ facile genetic tools to systematically manipulate competing acid production pathways and overexpress the succinic acid-producing machinery in Actinobacillus succinogenes . Furthermore, the resulting strains are evaluated via fermentation on relevant pentose-rich sugar streams representative of those from corn stover. Altogether, this work demonstrates genetic modifications that can lead to succinic acid production improvements and identifies key flux determinants and new bottlenecks and energetic needs when removing by-product pathways in A. succinogenes metabolism.
Traversing large graphs on GPUs with unified memory
Due to the limited capacity of GPU memory, the majority of prior work on graph applications on GPUs has been restricted to graphs of modest sizes that fit in memory. Recent hardware and software advances make it possible to address much larger host memory transparently as a part of a feature known as unified virtual memory. While accessing host memory over an interconnect is understandably slower, the problem space has not been sufficiently explored in the context of a challenging workload with low computational intensity and an irregular data access pattern such as graph traversal. We analyse the performance of breadth first search (BFS) for several large graphs in the context of unified memory and identify the key factors that contribute to slowdowns. Next, we propose a lightweight offline graph reordering algorithm, HALO (Harmonic Locality Ordering), that can be used as a pre-processing step for static graphs. HALO yields speedups of 1.5x-1.9x over baseline in subsequent traversals. Our method specifically aims to cover large directed real world graphs in addition to undirected graphs whereas prior methods only account for the latter. Additionally, we demonstrate ties between the locality ordering problem and graph compression and show that prior methods from graph compression such as recursive graph bisection can be suitably adapted to this problem.
High Energy Density Lithium Battery
The primary objectives of this project were to develop the anode and cathode materials for high-energy density cells for use in plug-in hybrid electric vehicles (PHEVs) and in electric vehicles (EV) that offer substantially enhanced performance over current batteries used in PHEVs and with reduced cost. This was accomplished by performing research on both the anode and cathode components to improve their volumetric (and gravimetric) capacity. On the anode side the goal of doubling the capacity of today’s graphite based anodes was accomplished, using a tin-iron composite anode. This anode was found to have a coulombic efficiency greater than silicon allowing for more than 500 cycles. It shows the technical viability of alternative anodes. On the cathode side, two materials were investigated, both of which can react with two lithium ions. The intercalation cathode, Li x VOPO 4 , where 0≤x≤2, was shown to be highly reversible over two voltage plateaus, one at around 3.8 volts and the other at 2.5 volts. The total capacity exceeded 300 Ah/kg at low rates. The SnFe//Li x VOPO 4 couple was effectively cycled in full cells; the lifetime was limited by side-reactions on the cathode, which limited the overal cell coulombic efficiency to 98-99%. The conversion cathode, CuF 2 , had an initial capacity of 500 Ah/kg, but that fell rapidly due to transport of cuprous ions through all electrolytes studied. Summarizing, a new alternative anode for graphitic carbon was found that shows the technicla feasibility of using metal-based hosts for advanced anodes.
Nickel hexacyanoferrate, a versatile intercalation host for divalent ions from nonaqueous electrolytes
We report that new energy storage chemistries based on Mg ions or Ca ions can theoretically improve both the energy density and reduce the costs of batteries. To date there has been limited progress in implementing these systems due to the challenge of finding a high voltage high capacity cathode that is compatible with an electrolyte that can plate and strip the elemental metal. In order to accelerate the discovery of such a system, model systems are needed that alleviate some of the issues of incompatibility. This report demonstrates the ability of nickel hexacyanoferrate to electrochemically intercalate Mg, Ca and Zn ions from a nonaqueous electrolyte. This material has a relatively high insertion potential and low overpotential in the electrolytes used in this study. Furthermore, since it is not an oxide based cathode it should be able to resist attack by corrosive electrolytes such as the chloride containing electrolytes that are often used to plate and strip magnesium. Finally, this makes it an excellent cathode for use in developing and understanding the complex electrochemistry of multivalent ion batteries.
Interplay Between Stereochemically Active Lone Pair Repulsions, Sigma Hole Interactions, and Delocalized Redox Processes in Topochemical Fluoride‐Ion Insertion
Topochemical insertion/extraction of cations has emerged as a generalizable strategy for modulating the crystal and electronic structure of periodic solids. In contrast, strategies for topochemical anion insertion are poorly explored and fundamental principles for designing insertion hosts to accommodate anions remain scarce. Here, we observe reversible room-temperature fluoride-ion insertion within tunnels of Sn 2 TiO 4 defined by the stereochemical expression of Sn 5 s 2 lone pairs. X-ray scattering studies of fluoride-ion-insertion-induced crystal structure modulation and X-ray absorption/emission spectroscopy probes of electronic structure along with magnetic susceptibility measurements and first-principles calculations are used to decipher design principles underpinning reversible fluoride-ion insertion and bulk diffusion. Fluoride-ion insertion is enabled by a combination of a large, polarizable tunnel, delocalized redox at Ti─O─Sn centers, inherent repulsion between the fluoride-ion and Sn 5 s 2 electron lone pairs, and the formation of dative interactions between Sn-centered σ-holes and fluoride-ions, yielding a reversible capacity of 0.5 fluoride-ions per Sn 2 TiO 4 formula unit. Our results demonstrate that the complex interplay between dative interactions and stereochemically active lone pair repulsions is critical to defining the thermodynamics and kinetics controlling fluoride-ion insertion and diffusion. As such, the design of fluoride-ion insertion hosts for anion batteries requires site-selective modification to modulate lattice—ion interactions.
Self-supported MoO 2 /MoS 2 nano-sheets embedded in a carbon cloth as a binder-free substrate for high-energy lithium–sulfur batteries
As one of the most prospective candidates for next-generation rechargeable batteries, lithium-sulfur (Li-S) batteries currently still encounter great challenges associated with the low conductivity, severe shuttle effects, and sluggish redox kinetics. Herein, a self-supported sulfur host is fabricated by an in-situ growth of MoO 2 /MoS 2 nano-sheets on a carbon cloth (CC). First, carbon cloth serves as a good template for the morphology-controlled synthesis of nanostructured materials, which not only alleviates the agglomeration of MoO2/MoS2, but also enhances the flexibility and mechanical strengthen of the hybrid architecture as a free-standing host. Second, the polysulfide-trapping ability can be greatly enhanced by both physical and chemical adsorption from the MoO 2 /MoS 2 -anchored carbon cloth. Moreover, the partially sulfurized MoO 2 /MoS 2 nano-sheets integrate the benefits of conductive MoO 2 and sulfiphilic MoS 2 , thus facilitating fast charge transfer and redox kinetics of polysulfide conversion. As a result, these attributes enable the host to hold a high sulfur loading (up to 7.6 mg cm -2 ), which exceeds most of the reported carbon cloth-related cathode work in the literature. Furthermore, the Li-S cells can achieve a high peak capacity of 1350 mA h g -1 , excellent rate capability (C/20 - 2C rate), impressive areal capacity (up to 6.3 mA h cm -2 ), and a high capacity retention of 85% after 100 cycles.
Layered Lepidocrocite Type Structure Isolated by Revisiting the Sol–Gel Chemistry of Anatase TiO 2 : A New Anode Material for Batteries
Searches for new electrode materials for batteries must comply on financial and environmental costs to be useful in practical devices. The sol-gel chemistry has been widely used to design and implemented new concepts for the emergence of advanced materials such as hydride organic-inorganic composites. Here, we show that the simple reaction system including titanium alkoxide and water can be used to stabilize a new class of electrode materials. By investigating the crystallization path of anatase TiO2, an X-ray amorphous intermediate phase has been identified whose local structure probed by the pair distribution function, 1 H solid-state NMR and DFT calculations, consists of a layered-type structure as found in the lepido-crocite. This phase presents the following general formula Ti 2-x ⟂ x O 4-4x (OH) 4x .nH 2 O (x ~ 0.5) where the substitution of oxide by hydroxide anions leads to the formation of titanium vacancies (•) and H 2 O molecules are located in interlayers. Solid-state 1H NMR has enabled to characterize three main hydroxide environments that are Ti⟂-OH, Ti 2 ⟂ 2 -OH and Ti3⟂-OH and layered H 2 O molecules. The electrochemical properties of this phase were further investigated versus lithium and is shown to be very promising with reversible capacities of around 200 mAh.g -1 and an operating voltage of 1.55 V. We further showed that the lithium intercalation proceeds via a solid-solution mechanism. 7Li solid-state NMR and DFT calculations allowed to identify lithium host sites that are located at the titanium vacancies and interlayer space with lithium being solvated by structural water molecules. The easy fabrication, the absence of lithium and easier recycling and the encouraging properties makes this class of materials very attractive for competitive electrodes for batteries. We thus demonstrate that the revisit of an “old” chemistry with advanced characterization tools allows discovering new materials of technological relevance.
Matrix Graphite Material Models In Pebbles and Compacts For Bison
The cores and reflectors in high-temperature gas-cooled reactors (HTGRs) are made of graphite materials, with the graphite acting as a moderator, a fuel host matrix, or the foundation for various structural components. This study aims to survey the models in the literature for graphite materials being used as host matrices in pebble/fuel compacts and to implement those surveyed models into Bison to conduct an early assessment of graphite's thermo-mechanical response under various reactor conditions. In this study, thermal (e.g., thermal conductivity, and specific heat capacity) and mechanical (e.g., elastic properties, thermal expansion, irradiation-induced dimensional changes, and irradiation-induced creep) material models for various graphite grades (e.g., H-451, IG-110, G-348, 2020, A3-3, and A3-27) are incorporated into Bison. Two benchmark problems are then exercised utilizing these new graphite-related capabilities: (1) modeling an Advanced Gas Reactor (AGR)-2 fuel compact, and (2) modeling the debonding of a particle-matrix interface.
Encapsulation of Metallic Na in an Electrically Conductive Host with Porous Channels as a Highly Stable Na Metal Anode
Room-temperature Na ion batteries (NIBs) have attracted great attention because of the widely available, abundant sodium resources and potentially low cost. Currently, the challenge of the NIB development is due primarily to the lack of a high-performance anode, while the Na metal anode holds great promise considering its highest specific capacity of 1165 mA h/g and lowest anodic potential. However, an uneven deposit, relatively infinite volume change, and dendritic growth upon plating/stripping cycles cause a low Coulombic efficiency, poor cycling performance, and severe safety concerns. In this study, a stable Na carbonized wood (Na–wood) composite anode was fabricated via a rapid melt infusion (about 5 s) into channels of carbonized wood by capillary action. The channels function as a high-surface-area, conductive, mechanically stable skeleton, which lowers the effective current density, ensures a uniform Na nucleation, and restricts the volume change over cycles. As a result, the Na–wood composite anode exhibited flat plating/stripping profiles with smaller overpotentials and stable cycling performance over 500 h at 1.0 mA/cm 2 in a common carbonate electrolyte system. Finally, in sharp comparison, the planar Na metal electrode showed a much shorter cycle life of 100 h under the same test conditions.
Integrated reactor architecture of conductive network and catalytic nodes to accelerate polysulfide conversion for durable and high-loading Li-S batteries
The development of carbon-based heterogeneous framework host with synergistic catalytic and conductive effects for sulfur cathode is a promising strategy to realize high performance lithium sulfur batteries (LSBs). Here, an integrated reactor architecture with defective carbon nodes (IRA-DC) is designed for serving as high-loading (92.4 wt%) sulfur host. The hierarchical porous IRA-DC consists of untangled conductive carbon nanotube network and Co/N co-doped catalytic nodes with high dispersity. Therein the optimization of electric field distribution and homogenization of adsorption-catalysis sites offer the multi-electron conversion reaction of polysulfides with excellent kinetics and stability. The resultant IRA-DC/S cathode enables a high areal capacity of 8.86 mAh cm -2 under ultra-high sulfur loading (13.1 mg cm -2 ) and lean electrolyte (8 μL mg sulfur -1 ). It also displays a long-term cycling performance (1200 cycles at 1 C) and ultrahigh rate performance up to 20 C (with a capacity of 473.6 mAh g -1 ). In conclusion, this work provides an electrode building strategy by optimizing the environments of heterogeneous electrocatalysis and micro electric field to activate the polysulfide conversion efficiency and utilization of high-loading sulfur in monolithic sulfur-carbon cathodes.
Band diagram and rate analysis of thin film spinel LiMn 2 O 4 formed by electrochemical conversion of ALD-grown MnO
Nanoscale spinel lithium manganese oxide is of interest as a high-rate cathode material for advanced battery technologies among other electrochemical applications. In this work, the synthesis of ultrathin films of spinel lithium manganese oxide (LiMn 2 O 4 ) between 20 and 200 nm in thickness by room-temperature electrochemical conversion of MnO grown by atomic layer deposition (ALD) is demonstrated. The charge storage properties of LiMn 2 O 4 thin films in electrolytes containing Li + , Na + , K + , and Mg 2+ are investigated. A unified electrochemical band-diagram (UEB) analysis of LiMn 2 O 4 informed by screened hybrid density functional theory calculations is also employed to expand on existing understanding of the underpinnings of charge storage and stability in LiMn 2 O 4 . It is shown that the incorporation of Li + or other cations into the host manganese dioxide spinel structure (λ-MnO 2 ) stabilizes electronic states from the conduction band which align with the known redox potentials of LiMn 2 O 4 . Furthermore, the cyclic voltammetry experiments demonstrate that up to 30% of the capacity of LiMn 2 O 4 arises from bulk electronic charge-switching which does not require compensating cation mass transport. As a result, the hybrid ALD-electrochemical synthesis, UEB analysis, and unique charge storage mechanism described here provide a fundamental framework to guide the development of future nanoscale electrode materials for ion-incorporation charge storage.
Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth
Sulfur encapsulation in high surface area, nanoporous carbon is currently the most widely studied approach to improve the cycling stability of Li-S batteries. However, the relatively large amount of high surface area carbon decreases the overall volumetric energy density in the system and makes it difficult to compete with other battery chemistries. In this paper, we report a new approach that does not depend on sulfur encapsulation and high surface area carbon. We investigate the nucleation and deposition of sulfur using low surface area carbon in the cathode (surface area 17 m2 g-1). Optimization of the solvent properties and the deposition condition produce large spherical porous agglomerated particles rather than thin films. A solution mediated nucleation and growth mechanism is identified to form the large porous polysulfide particles. This new mechanism leads to close to 100% sulfur utilization, almost no capacity fading, over 99% coulombic efficacy, and high energy density (2350 Wh kg-1 and 2600 Wh L-1 based on overall mass/volume of cathode). This study may open a fundamentally new approach of using a low surface area carbon host for designing high energy Li-S battery by controlling the nucleation/growth pathway and morphology of sulfur species.
Salt Rock - the 60-Year-Old Prodigy Host Rock for Consent-Based Disposal of Long-Lived Radioactive Waste - 16010
The USA's HLW-disposal program has been on hold since 2010 pending enabling legislation for its only candidate HLW-repository since 1987 at the Yucca Mountain site in Nevada and/or other, 'consent-based', HLW-disposition solutions. Related projections in 2008 and 2012 suggested they might open 9-12 years and 35 years after being adequately enabled, respectively. In 2014, domestic HLW arisings exceeded the capacity of the candidate repository by >4,000 metric tons (MT) and they were projected to grow by 2,000-2,300 MT/year. One or more new HLW repositories are thus highly-likely in the future. In the meantime, the DOE should make every effort to promptly take title to civilian-generated HLW by other means. Historical evidence in the USA and abroad during the past 30+ years shows that all HLW-repository siting and development schedules and costs are governed by the inherent, intricate, relationships and related domino effects of the: 1. Maturity/robustness of the disposal concept; 2. Related levels of relevant domestic repository-sciences/engineering expertise, data, institutional knowledge, and applicable regulations; 3. Abundance and 'ease' of physical access to potentially-suitable host-rock sites; 4. 'Trust' in the implementing and regulating organizations; 5. Timely resolution of inevitable contentions and lawsuits; 6. Facility-host-acceptance level; 7. Timely and adequate enabling legislation, and therefore, ultimately, by 8. Prevailing Political Will. Based upon their respective status at the end of 2015, salt rock still offers the most, but not the only, promising path forward for new, mined, HLW repositories in the USA, and ∼5-km-deep boreholes offer the most-promising disposal-solution for small HLW containers/packages/pellets. (authors)
Manipulating Pore Topology and Functionality to Promote Fluorocarbon-Based Adsorption Cooling
With the worldwide demand for refrigeration and cooling expected to triple, it is increasingly important to search for alternative energy resources to drive the refrigeration cycles with reduced electricity consumption. Recently, adsorption cooling has gained increased attention since energy reallocation in such systems is based on gas adsorption/desorption, which can be driven by waste/natural heat sources. Eco-friendly sorption-based cooling relies on the cyclic transfer of refrigerant gas from a high to low energy state by the pseudo-compression effect resulting from adsorption and desorption. The driving force for energy transfer relies on heat rather than electricity. The performance of a sorption chiller is primarily influenced by this cyclic sorption behavior, which is characterized as the working capacity of the porous sorbent. Thus increases in this working capacity directly translate to a more compact and efficient cooling system. How-ever, a lack of highly effective sorbent/refrigerant pairs lowers cooling performance, and therefore has limited applicability. To this end, synthetic metal-organic frameworks (MOFs) and covalent organic polymers (COPs) possess higher porosity and greater tunability leading to more substantial potential benefits for adsorption, compared to traditional sorbent materials. Similarly, hydrofluorocarbon refrigerants have more favorable applicability given ease of operation above atmospheric pressures due to suitable saturated vapor pressures and boiling points. For these reasons, our work focuses on an ongoing strategy to promote sorption cooling via improvements in the sorbent/refrigerant pair. Specifically, we target the interaction of hydrofluorocarbon refrigerants with MOF/COP materials at a molecular level by interpreting the host-guest chemistry and the role of framework pore topology. These molecular level differences translate to cooling performance, which is described herein. These strategies include engineering framework porosity (i.e., pore size, pore volume) by using elongated organic linkers and stereochemistry control during synthesis; manipulating the sorb-ate/sorbent interaction by introducing functional moieties or unsaturated metal centers to enhance working capacities in narrow pressure ranges; varying pore topology/morphology to impact adsorption isotherm behavior; and leveraging defective sites within the frameworks to further enhance adsorption capability. Here this atomic level understanding of sorb-ate-sorbent interactions is conducted using various in situ experimental techniques such as synchrotron-based X-ray diffraction, X-ray absorption spectroscopy, in situ Fourier transform infrared spectroscopy, and direct sorption energies determinization with calorimetry. Moreover, the experimentally studied interactions and the corresponding adsorption mechanism are corroborated by computational studies using density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. Using this approach, we envision the capability to engineer designed frameworks with precise molecular control to target refrigerant molecules and thereby enhance the performance of desired working pairs for sorption-based cooling.
An emerging network storage management standard: Media error monitoring and reporting information (MEMRI) - to determine optical tape data integrity
Sophisticated network storage management applications are rapidly evolving to satisfy a market demand for highly reliable data storage systems with large data storage capacities and performance requirements. To preserve a high degree of data integrity, these applications must rely on intelligent data storage devices that can provide reliable indicators of data degradation. Error correction activity generally occurs within storage devices without notification to the host. Early indicators of degradation and media error monitoring 333 and reporting (MEMR) techniques implemented in data storage devices allow network storage management applications to notify system administrators of these events and to take appropriate corrective actions before catastrophic errors occur. Although MEMR techniques have been implemented in data storage devices for many years, until 1996 no MEMR standards existed. In 1996 the American National Standards Institute (ANSI) approved the only known (world-wide) industry standard specifying MEMR techniques to verify stored data on optical disks. This industry standard was developed under the auspices of the Association for Information and Image Management (AIIM). A recently formed AIIM Optical Tape Subcommittee initiated the development of another data integrity standard specifying a set of media error monitoring tools and media error monitoring information (MEMRI) to verify stored data on optical tape media. This paper discusses the need for intelligent storage devices that can provide data integrity metadata, the content of the existing data integrity standard for optical disks, and the content of the MEMRI standard being developed by the AIIM Optical Tape Subcommittee.