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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Analysis of three-dimensional ducted and exhaust plume flowfields

Computational procedures are described for analyzing three-dimensional supersonic internal flows and multinozzle exhaust plume flowfields. The computer codes (BIGMAC and CHAR3D) embodying these procedures cater to a broad spectrum of geometric situations via the use of multiple reference plane grid networks in several coordinate systems. Shock capturing techniques are employed to trace the propagation and interaction of multiple shock surfaces. Gas properties consist of combustion products in chemical equilibrium. The computational accuracy of the codes is assessed via comparisons with the results of other codes and experimental data. Results are presented for the flows in two-dimensional ducts, corner flows, flow in a rectangular nozzle, and the plume flowfields for exhausts issuing out of single and multiple rectangular nozzles.

Dash, S. M.↗
DOE OSTI2018

Stasis PCM Test Results

A phase change material product distributed by Stasis Group, designed to reduce the cooling energy requirements of multi-story commercial buildings, was tested in a side-by-side comparison at FLEXLAB® (LBNL, 2018), a calibrated test facility for low energy building technology solutions. The product was installed according to Stasis recommendations in the ceiling plenum of a 600 ft 2 cell representative of an office space, while an identical cell was operated in the same conditions, except for the night-time pre-cooling sequence and without the product, to gather baseline data. The cells were operated to replicate summer conditions of a candidate office building for retrofit. For the tests conducted at FLEXLAB, two Phase Change Material (PCM) compositions were tested, with the second product having an upgraded composition for thermal performance and upgraded packaging that was used to meet with fire safety requirements for a plenum application. Two rounds of tests were performed, which were designed to collect data for both core (designated as Round 1) and perimeter (Round 2) office space conditions. Following the analysis of the data collected during Round 1, the experimental design was modified to better represent the thermal conditions of a typical office space in relation to the PCM performance. A new product was also brought in for testing in Round 2, which had an improved operational temperature range and packaging properties. In Round 1, multiple tests were conducted to evaluate the performance of the product under different conditions of internal loads, temperature setpoints, pre-cooling strategies and temperature control strategies. In Round 2, the internal conditions were kept constant, while the test conditions only differ in the amount of PCM installed in the test cell plenum and the length of the nighttime pre-cooling sequence. The performance benefits of PCM are generally two-fold: the material may reduce peak cooling energy use during daytime hours (a peak demand energy use benefit) and may allow for energy savings with pre-cooling at night through night flush HVAC controls when night time outside air temperatures are lower, and fan energy use for cooling is more efficient than the use of daytime compressor-based cooling. The focus of this research project was mainly on quantifying the energy savings potential of the latter case although some effects on peak reduction were noted. Between the cell with PCM and nighttime precooling and the reference cell without PCM or precooling, a reduction in cooling load during occupied hours was noted between 7.6 kWh (or 22% of occupied hours cooling load) and 12.5 kWh (or 33% of occupied pg. 7 hours cooling load). Future work can further evaluate the peak cooling load reduction benefits of this product in more detail. This report highlights the results of Round 2, which reflect the performance of the modified PCM product when operated in suitable conditions. The results of Round 1, along with an analysis of the experimental data to identify the factors that prevented the product from performing as desired are presented in Appendix B.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

A plant–microbe interaction framework explaining nutrient effects on primary production

In most terrestrial ecosystems, plant growth is limited by nitrogen and phosphorus. Adding either nutrient to soil usually affects primary production, but their effects can be positive or negative. Here we provide a general stoichiometric framework for interpreting these contrasting effects. First, we identify nitrogen and phosphorus limitations on plants and soil microorganisms using their respective nitrogen to phosphorus critical ratios. Second, we use these ratios to show how soil microorganisms mediate the response of primary production to limiting and non-limiting nutrient addition along a wide gradient of soil nutrient availability. Using a meta-analysis of 51 factorial nitrogen–phosphorus fertilization experiments conducted across multiple ecosystems, we demonstrate that the response of primary production to nitrogen and phosphorus additions is accurately predicted by our stoichiometric framework. The only pattern that could not be predicted by our original framework suggests that nitrogen has not only a structural function in growing organisms, but also a key role in promoting plant and microbial nutrient acquisition. We conclude that this stoichiometric framework offers the most parsimonious way to interpret contrasting and, until now, unresolved responses of primary production to nutrient addition in terrestrial ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Optimizing multiple reliable forward contracts for reservoir allocation using multitime scale streamflow forecasts

Streamflow forecasts at multiple time scales provide a new opportunity for reservoir management to address competing objectives. Market instruments such as forward contracts with specified reliability are considered as a tool that may help address the perceived risk associated with the use of such forecasts in lieu of traditional operation and allocation strategies. A water allocation process that enables multiple contracts for water supply and hydropower production with different durations, while maintaining a prescribed level of flood risk reduction, is presented. The allocation process is supported by an optimization model that considers multitime scale ensemble forecasts of monthly streamflow and flood volume over the upcoming season and year, the desired reliability and pricing of proposed contracts for hydropower and water supply. It solves for the size of contracts at each reliability level that can be allocated for each future period, while meeting target end of period reservoir storage with a prescribed reliability. The contracts may be insurable, given that their reliability is verified through retrospective modeling. The process can allow reservoir operators to overcome their concerns as to the appropriate skill of probabilistic forecasts, while providing water users with short–term and long–term guarantees as to how much water or energy they may be allocated. An application of the optimization model to the Bhakra Dam, India, provides an illustration of the process. In conclusion, the issues of forecast skill and contract performance are examined. A field engagement of the idea is useful to develop a real–world perspective and needs a suitable institutional environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The Colorado East River Community Observatory Data Collection

Abstract The U.S. Department of Energy's (DOE) Colorado East River Community Observatory (ER) in the Upper Colorado River Basin was established in 2015 as a representative mountainous, snow‐dominated watershed to study hydrobiogeochemical responses to hydrological perturbations in headwater systems. The ER is characterized by steep elevation, geologic, hydrologic and vegetation gradients along floodplain, montane, subalpine, and alpine life zones, which makes it an ideal location for researchers to understand how different mountain subsystems contribute to overall watershed behaviour. The ER has both long‐term and spatially‐extensive observations and experimental campaigns carried out by the Watershed Function Scientific Focus Area (SFA), led by Lawrence Berkeley National Laboratory, and researchers from over 30 organizations who conduct cross‐disciplinary process‐based investigations and modelling of watershed behaviour. The heterogeneous data generated at the ER include hydrological, genomic, biogeochemical, climate, vegetation, geological, and remote sensing data, which combined with model inputs and outputs comprise a collection of datasets and value‐added products within a mountainous watershed that span multiple spatiotemporal scales, compartments, and life zones. Within 5 years of collection, these datasets have revealed insights into numerous aspects of watershed function such as factors influencing snow accumulation and melt timing, water balance partitioning, and impacts of floodplain biogeochemistry and hillslope ecohydrology on riverine geochemical exports. Data generated by the SFA are managed and curated through its Data Management Framework. The SFA has an open data policy, and over 70 ER datasets are publicly available through relevant data repositories. A public interactive map of data collection sites run by the SFA is available to inform the broader community about SFA field activities. Here, we describe the ER and the SFA measurement network, present the public data collection generated by the SFA and partner institutions, and highlight the value of collecting multidisciplinary multiscale measurements in representative catchment observatories.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Space-time evolution of particle emission in p–Pb collisions at $\sqrt{{s}_{\text{NN}}} = 5.02$ TeV with 3D kaon femtoscopy

The measurement of three-dimensional femtoscopic correlations between identical charged kaons (K ± K ± ) produced in p–Pb collisions at center-of-mass energy per nucleon pair $\sqrt{{s}_{\text{NN}}}=5.02$ TeV with ALICE at the LHC is presented for the first time. This measurement, supplementary to those in pp and Pb–Pb collisions, allows understanding the particle-production mechanisms at different charged-particle multiplicities and provides information on the dynamics of the source of particles created in p–Pb collisions, for which a general consensus does not yet exist. It is shown that the measured source sizes increase with charged-particle multiplicity and decrease with increasing pair transverse momentum. These trends for K ± K ± are similar to the ones observed earlier in identical charged-pion and ${\text{K}}_{\text{s}}^{0}{\text{K}}_{\text{s}}^{0}$ correlations in Pb–Pb collisions at various energies and in π ± π ± correlations in p–Pb collisions at $\sqrt{{s}_{\text{NN}}}=5.02$ TeV. At comparable multiplicity, the source sizes measured in p–Pb collisions agree within uncertainties with those observed in pp collisions, and there is an indication that they are smaller than those observed in Pb–Pb collisions. The obtained results are also compared with predictions from the hadronic interaction model EPOS 3, which tends to underestimate the source size for the most central collisions and agrees with the data for semicentral and peripheral events. Furthermore, the time of maximal emission for kaons is extracted. It turns out to be comparable with the value obtained in highly peripheral Pb–Pb collisions at the same energy, indicating that the kaon emission evolution is similar to that in p–Pb collisions.

Heavy Ion Experiments↗
DOE OSTI2019

Functional relaxant effect of 6,7-dipropoxy-2H-chromen-2-one is mainly by calcium channel blockade in ex vivo assay of tracheal rings

Asthma is a prevalent disease characterized by airway chronic inflammation, airway hyperresponsiveness, edema and excess of mucus production. Molecules with coumarin scaffold have shown multiple biological effects, including anti-asthmatic. This study describes relaxant effect and mechanism of action of novel semisynthetic 6,7-dipropoxy-2H-chromen-2-one (6,7-DPC) on smooth muscle airways and in silico approaches. 6,7-DPC induced significant relaxant effect on tracheal rings pre-contracted with carbachol (E{sub max} = 100%; EC{sub 50} = 89 µM). Concentration-response curve of 6,7-DPC showed a significant shift to the left with respect to theophylline (positive control). Moreover, pre-treatment with 6,7-DPC inhibited the carbachol-induced contraction in a concentration-dependent manner with suppression of the maximum response. Also, KCl [80 mM]-induced contraction was partially abolished by 6,7-DPC compared with nifedipine; however, CaCl{sub 2} contraction curve only reached 30% of maximal response in the tissues pre-incubated with the test sample. 6,7-DPC was docked on an outer cavity located on the intracellular side of the human L-type calcium channel model and interacts in the following chains and residues: IIIS5.M26, IIIP.T45, IIIP.F49, IIIP.G51, IIIP.P53, IVP.C46, IVP.G49, IVP.E50, IVP.A51, IVP.W52, IVP.Q53, IVP.D54, IVS6.I4, IVS6.F7, IVS6.I8, IVS6.F10, and IVS6.F11. Also, nifedipine made unique interactions with IIIP.E50, IIIP.W52, IIIP.L55. Meanwhile, 6,7-DPC interacted with IIIS5.A22, IIIS2.Q27, and IVS6.C14, exclusively. In conclusion, 6,7-DPC showed a relaxant effect due to combined mechanism of action on rat tracheal rings, through non-competitive muscarinic receptor functional antagonism and preventing the calcium influx. This provides pharmacological basis for the use of 6,7-DPC in airways disorders, such as asthma or chronic obstructive pulmonary disease (COPD).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Interpreting and designing microbial communities for bioprocess applications, from components to interactions to emergent properties

Interest in microbial communities for bioprocessing has surged in recent years based on the potential to optimize multiple tasks simultaneously and to enhance process productivity and stability. The presence and magnitude of these desirable system properties often result from interactions between functionally distinct community members. The importance of interactions, while appreciated by some disciplines for decades, has gained interest recently due to the development of ‘omics techniques, polymicrobial culturing approaches, and computational methods which has made the systems-level analysis of interacting components more tractable. This review defines and categorizes natural and engineered system components, interactions, and emergent properties, as well as presents three ecological theories relevant to microbial communities. Case studies are interpreted to illustrate components, interactions, emergent properties and agreement with theoretical concepts. A general foundation is laid to facilitate interpretation of current systems and to aid in future design of microbial systems for the next generation of bioprocesses.

community↗
DOE OSTI2022

Feasibility of enhancing carbon sequestration and stock capacity in temperate and boreal European forests via changes to management regimes

Forest management practices might act as nature-based methods to remove CO 2 from the atmosphere and slow anthropogenic climate change and thus support an EU forest-based climate change mitigation strategy. However, the extent to which diversified management actions could lead to quantitatively important changes in carbon sequestration and stocking capacity at the tree level remains to be thoroughly assessed. To that end, we used a state-of-the-science bio-geochemically based forest growth model to simulate effects of multiple forest management scenarios on net primary productivity (NPP) and potential carbon woody stocks (pCWS) under twenty scenarios of climate change in a suite of observed and virtual forest stands in temperate and boreal European forests. Previous modelling experiments indicated that the capacity of forests to assimilate and store atmospheric CO 2 in woody biomass is already being attained under business-as-usual forest management practices across a range of climate change scenarios. Nevertheless, we find that on the long-term, with increasing atmospheric CO 2 concentration and warming, managed forests show both higher productivity capacity and a larger potential pool size of stored carbon than unmanaged forests as long as thinning and tree harvesting are of moderate intensity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Characterization of a selective, zero power sensor for distributed sensing of hydrogen in energy applications

The use of hydrogen as a clean and renewable energy source is increasing rapidly for both vehicle and stationary applications. There are safety concerns for the locations in which hydrogen is made, used, and transported (i.e., pipelines and tanker trucks). Sensors are needed to comply with safety regulations and to enable a smooth and safe rollout of hydrogen as an alternative energy. However, hydrogen sensors do not yet exist that have the combined features of small size and low power for easy deployment coupled with high-volume manufacturability and low cost. This is necessary to accommodate the emerging fixed and mobile markets while retaining critical metrological metrics, including measurement range, detection limits, selectivity, fast response, stability, and long lifetime. An amperometric gas sensor for hydrogen (AGS) has been developed using an innovative manufacturing method. The sensor was designed using scalable fabrication strategies based on “Printed Electronics” (PE) methodology which are compatible with large-scale production. Prototype sensors were batch fabricated with multiple individual elements on a substrate compatible in size with a standard 8-inch wafer to enable high-volume, low-cost manufacturing, thereby leveraging PE and semiconductor fabrication infrastructure. This novel AGS was instrumented with control circuitry and evaluated for hydrogen detection in the range of 0–5000 ppmv H2 in air. Specific performance evaluations included assessment of the sensor measurement range, repeatability, and selectivity.

08 HYDROGEN↗
DOE OSTI2017

Sericin improves heart and liver mitochondrial architecture in hypercholesterolaemic rats and maintains pancreatic and adrenal cell biosynthesis

Hypercholesterolaemia is well known to be associated with mitochondrial dysfunction, subsequently leading to multiple organ failure. Similar to other natural products, sericin is a candidate for adjunctive therapy in hyperlipidaemic conditions. However, the cholesterol-lowering mechanisms of sericin are multifactorial and controversial. Here, a high-cholesterol-fed rat model with or without sericin treatment was established using a dosage of 1000 mg/kg/day for 30 days. Blood lipid profiles, oxidative stress markers (superoxide dismutase, SOD; malondialdehyde, MDA; nuclear factor erythroid 2-related factor, Nrf-2), dysmorphic mitochondria in relation to fission (dynamin-related protein-1; Drp-1) and fusion (guanosine triphosphatase mutated in dominant optic atrophy; OPA-1) markers and biosynthetic markers (aquaporin, AQP-1; tubulin-4β, Tb4B) in the pancreas and adrenal gland were evaluated. The results showed that sericin reduced blood cholesterol and increased high-density lipoprotein (HDL) by acting against oxidative stress. Hypocholesterolaemic and antioxidant conditions further preserved heart and liver mitochondrial architecture; however, this protection was not exhibited in the kidney, where a high level of renal mitophagy, indicating by LC-3 up-regulation, was presented. The steps of ultrastructural alteration of mitochondria from degenerative changes to necrosis were also demonstrated. Sericin also conserved AQP-1 and Tb4B levels in the exocrine pancreatic acinar cells and zona glomerulosa cells, which were positively correlated with serum lipase, HDL, antioxidative markers and mitochondrial integrity. The present study revealed that sericin not only has antioxidant capacity but also balances pancreatic and adrenal cell biosynthesis, especially lipase activity, which may have played an important role in improving lipid dysregulation in the hypercholesterolaemic rat model, leading to the reduction of dysmorphic mitochondria, particularly in the heart and liver. - Highlights: • Sericin preserves pancreatic cell biosynthesis in relation to lipase activity. • Sericin preserves heart and liver mitochondrial integrity. • Ultrastructural steps of cholesterol-induced mitochondrial defect are postulated.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Extreme Thermal Stabilization of Carborane–Cyanate Composites via B–N Dative-Bonded Boroxine Barriers

Enhancing the thermal stability of cyanate ester (CE) resins is crucial for high-temperature aerospace applications. This study elucidates the degradation mechanisms of CE composites reinforced with carborane additives, focusing on the formation of boron–nitrogen (B–N) dative bonds and their role in improving thermal resistance. Using thermogravimetric analysis, we examined char formation and evolved gases at multiple degradation stages. Reaction sequences and char products were characterized via Fourier transform infrared spectroscopy (FTIR), solid-state 13C and 11B NMR, and evolved gas analysis using mass spectrometry and FTIR. The solid-state 11B NMR was instrumental in detecting various boron oxidation states and the formation of B–N dative bonds during decomposition. These bonds facilitate cross-linking in the char phase, enhancing material integrity at elevated temperatures. However, in inert environments, the volatility of boron additives like carborane limits their effectiveness. These findings advance the understanding of CE composite degradation mechanisms and offer critical insights for developing high-temperature-resistant materials for aerospace applications.

Fourier transform infrared spectroscopy↗
DOE OSTI2018

Synthesis of Colloidal Pd/Au Dilute Alloy Nanocrystals and Their Potential for Selective Catalytic Oxidations

Selective oxidations are crucial for the creation of valuable chemical building blocks but often require expensive and unstable stoichiometric oxidants such as hydroperoxides and peracids. To date, many catalysts that contain a single type of active site have not been able to attain the desired level of selectivity for partially oxidized products over total combustion. However, catalysts containing multiple types of active sites have proven to be successful for selective reactions. One category of such catalysts is bimetallic alloys, in which catalytic activity and selectivity can be tuned by modifying the surface composition. Traditional catalyst synthesis methods using impregnation struggle to create catalysts with sufficient control over surface chemistry to accurately tune the ensemble size of the desired active sites. Here in this paper, we describe the synthesis of colloidal nanocrystals of dilute alloys of palladium and gold. We show that when supported on titania (TiO 2 ), tuning the composition of the Pd/Au nanocrystal surface provides a synergistic effect in the selective oxidation of 2-propanol to acetone in the presence of H 2 and O 2 . In particular, we show that certain Pd/Au surface ratios exhibit activity and selectivity far superior to Pd or Au individually. Through precise structural characterization we demonstrate that isolated atoms of Pd exist in the most active catalysts. The synergy between isolated Pd atoms and Au allows for the formation of reactive oxidizing species, likely hydroperoxide groups, responsible for selective oxidation while limiting oxygen dissociation and, thus, complete combustion. This work opens the way to more efficient utilization of scarce noble metals and new options for catalyzed selective oxidations.

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

Synthetic hybrids of six yeast species

Abstract Allopolyploidy generates diversity by increasing the number of copies and sources of chromosomes. Many of the best-known evolutionary radiations, crops, and industrial organisms are ancient or recent allopolyploids. Allopolyploidy promotes differentiation and facilitates adaptation to new environments, but the tools to test its limits are lacking. Here we develop an iterative method of Hybrid Production (iHyPr) to combine the genomes of multiple budding yeast species, generating Saccharomyces allopolyploids of at least six species. When making synthetic hybrids, chromosomal instability and cell size increase dramatically as additional copies of the genome are added. The six-species hybrids initially grow slowly, but they rapidly regain fitness and adapt, even as they retain traits from multiple species. These new synthetic yeast hybrids and the iHyPr method have potential applications for the study of polyploidy, genome stability, chromosome segregation, and bioenergy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Tropical extreme droughts drive long-term increase in atmospheric CO 2 growth rate variability

The terrestrial carbon sink slows the accumulation of carbon dioxide (CO 2 ) in the atmosphere by absorbing roughly 30% of anthropogenic CO 2 emissions, but varies greatly from year to year. The resulting variations in the atmospheric CO 2 growth rate (CGR) have been related to tropical temperature and water availability. The apparent sensitivity of CGR to tropical temperature ( ${{{{{{\rm{\gamma }}}}}}}_{{{{{{\rm{CGR}}}}}}}^{{{{{{\rm{T}}}}}}}$ ) has changed markedly over the past six decades, however, the drivers of the observation to date remains unidentified. Here, we use atmospheric observations, multiple global vegetation models and machine learning products to analyze the cause of the sensitivity change. We found that a threefold increase in ${{{{{{\rm{\gamma }}}}}}}_{{{{{{\rm{CGR}}}}}}}^{{{{{{\rm{T}}}}}}}$ emerged due to the long-term changes in the magnitude of CGR variability (i.e., indicated by one standard deviation of CGR; STD CGR ), which increased 34.7% from 1960-1979 to 1985-2004 and subsequently decreased 14.4% in 1997-2016. We found a close relationship (r 2 = 0.75, p < 0.01) between STD CGR and the tropical vegetated area (23°S – 23°N) affected by extreme droughts, which influenced 6-9% of the tropical vegetated surface. A 1% increase in the tropical area affected by extreme droughts led to about 0.14 Pg C yr -1 increase in STD CGR . The historical changes in STD CGR were dominated by extreme drought-affected areas in tropical Africa and Asia, and semi-arid ecosystems. The outsized influence of extreme droughts over a small fraction of vegetated surface amplified the interannual variability in CGR and explained the observed long-term dynamics of ${{{{{{\rm{\gamma }}}}}}}_{{{{{{\rm{CGR}}}}}}}^{{{{{{\rm{T}}}}}}}$ .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Heteroepitaxial chemistry of zinc chalcogenides on InP nanocrystals for defect-free interfaces with atomic uniformity

Heteroepitaxy on colloidal semiconductor nanocrystals is an essential strategy for manipulating their optoelectronic functionalities. However, their practical synthesis typically leads to scattered and unexpected outcomes due to the intervention of multiple reaction pathways associated with complicated side products of reactants. Here, the heteroepitaxy mechanism of zinc chalcogenide initiated on indium phosphide (InP) colloidal nanocrystals is elucidated using the precursors, zinc carboxylate and trialkylphosphine selenide. The high magnetic receptivity of 77 Se and the characteristic longitudinal optical phonon mode of ZnSe allowed for monitoring the sequence of epilayer formation at the molecular level. The investigation revealed the sterically hindered acyloxytrialkylphosphonium and diacyloxytrialkylphosphorane to be main intermediates in the surface reaction, which retards the metal ion adsorption by a large steric hindrance. The transformation of adsorbates to the crystalline epilayer was disturbed by surface oxides. Raman scattering disclosed the pathway of secondary surface oxidation triggered by carboxylate ligands migrated from zinc carboxylate. The surface-initiated heteroepitaxy protocol is proposed to fabricate core/shell heterostructured nanocrystals with atomic-scale uniformity of epilayers. Despite the large lattice mismatch of ZnS to InP, we realised a uniform and interface defect-free ZnS epilayer (~0.3 nm thickness) on InP nanocrystals, as evidenced by a high photoluminescence quantum yield of 97.3%.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

A solid electrolyte interphase to protect the sulfurized polyacrylonitrile (SPAN) composite for Li–S batteries: computational approach addressing the electrolyte/SPAN interfacial reactivity

This study addresses the reactivity of multiple solvents and lithium bis(fluorosulfonyl)imide (LiFSI) at the interface with sulfurized polyacrylonitrile (SPAN) in multiple stages of lithiation via ab initio molecular dynamics simulations. Here, both ether 1,3-dioxolane (DOL) and dimethyl carbonate (DMC) proved stable on the lithiated SPAN surface regardless of the lithium content, meaning that neither of these species likely contributes to growing a solid electrolyte interphase (SEI) coating to protect the SPAN composite. Conversely, cyclic carbonates, ethylene carbonate (EC) and fluoroethylene carbonate (FEC) are shown to be very active. The EC reduction occurs only on a highly lithiated surface with a 3.0 Li/S molar ratio, the equivalent of the SPAN composite in an over-discharge regime with voltages close to 0.0 V vs. Li/Li + . The FEC reduction starts with a 2.0 Li/S molar ratio and above, suggesting that FEC could act as a useful additive in electrolyte formulations with EC. Both EC and FEC follow multiple reduction mechanisms to produce complex reduction products and LiF in the FEC case. We provide a mechanistic description for each detected decomposition path. The LiFSI salt also proves reactive against the lithiated SPAN surface. The FSI – defluorination is the dominant reduction path. However, the SO 2 NSO 2 F – and SO 2 NSO 2 2– species proved stable against S–N cleavage. This behavior makes the LiFSI salt a potential candidate for SPAN-based Li–S batteries because it produces LiF without releasing SO 2 .

25 ENERGY STORAGE↗
DOE OSTI2015

Nanostructure surface patterning of GaN thin films and application to AlGaN/AlN multiple quantum wells: A way towards light extraction efficiency enhancement of III-nitride based light emitting diodes

Enhanced light extraction efficiency was demonstrated on nanostructure patterned GaN and AlGaN/AlN Multiple-Quantum-Well (MQW) structures using mass production techniques including natural lithography and interference lithography with feature size as small as 100 nm. Periodic nanostructures showed higher light extraction efficiency and modified emission profile compared to non-periodic structures based on integral reflection and angular-resolved transmission measurement. Light extraction mechanism of macroscopic and microscopic nanopatterning is discussed, and the advantage of using periodic nanostructure patterning is provided. An enhanced photoluminescence emission intensity was observed on nanostructure patterned AlGaN/AlN MQW compared to as-grown structure, demonstrating a large-scale and mass-producible pathway to higher light extraction efficiency in deep-ultra-violet light-emitting diodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗