Tuning of Thermal Stability in Layered Li(Ni x Mn y Co z )O 2
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Zheng, Jiaxin↗
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Results for “TUNE”
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Pressure tuning the lattice and optical response of silver sulfide
Binary transition metal chalcogenides have attracted increasing attention for their unique structural and electronic properties. High pressure is a powerful tool for tuning the lattice and electronic structure of transition metal chalcogenides away from their pristine states. In this work, we systematically studied the in situ structural and optical behavior of silver sulfide (Ag{sub 2}S) under pressure by synchrotron X-ray diffraction and infrared spectroscopy measurements in a diamond anvil cell. Upon compression, Ag{sub 2}S undergoes structural symmetrization accompanied by a series of structural transitions while the crystallographic inequivalence of the two Ag sites is maintained. Electronically, pressure effectively tunes the ambient semiconducting Ag{sub 2}S into a metal at ∼22 GPa. Drude model analysis shows that the optical conductivity evolves significantly, reaching the highest value of 100 Ω{sup −1} cm{sup −1} at ∼40 GPa. Our results highlight the structural and electronic tunability of silver chalcogenides as a function of pressure and suggest the potential of Ag{sub 2}S as a platform for developing optical and opto-electronic applications.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
I/O Bottleneck Detection and Tuning: Connecting the Dots using Interactive Log Analysis
Using parallel file systems efficiently is a tricky problem due to inter-dependencies among multiple layers of I/O software, including high-level I/O libraries (HDF5, netCDF, etc.), MPI-IO, POSIX, and file systems (GPFS, Lustre, etc.). Profiling tools such as Darshan collect traces to help understand the I/O performance behavior. However, there are significant gaps in analyzing the collected traces and then applying tuning options offered by various layers of I/O software. Seeking to connect the dots between I/O bottleneck detection and tuning, we propose DXT Explorer, an interactive log analysis tool. In this paper, we present a case study using our interactive log analysis tool to identify and apply various I/O optimizations. We report an evaluation of performance improvement achieved for four I/O kernels extracted from science applications.
Bez, Jean Luca↗
Tuning Monte Carlo generators: The Perugia tunes
We present 9 new tunes of the p{sub perpendicular}-ordered shower and underlying-event model in Pythia 6.4. These 'Perugia' tunes update and supersede the older 'S0' family. The data sets used to constrain the models include hadronic Z{sup 0} decays at LEP, Tevatron min-bias data at 630, 1800, and 1960 GeV, Tevatron Drell-Yan data at 1800 and 1960 GeV, and SPS min-bias data at 200, 546, and 900 GeV. In addition to the central parameter set, called 'Perugia 0', we introduce a set of 8 related 'Perugia variations' that attempt to systematically explore soft, hard, parton density, and color structure variations in the theoretical parameters. Based on these variations, a best-guess prediction of the charged track multiplicity in inelastic, nondiffractive minimum-bias events at the LHC is made. Note that these tunes can only be used with Pythia 6, not with Pythia 8.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
City-level impacts of building tune-ups: Findings from Seattle's building tune-ups program
Many U.S. cities are implementing policies to reduce greenhouse gas (GHG) emissions of their buildings. These range from building energy benchmarking and disclosure to building performance standards (BPS) that require buildings to meet specific targets of energy use or emissions. The City of Seattle adopted a climate action plan in 2013 that set a goal of zero net GHG emissions in the road transportation, buildings, and waste sectors by 2050, with a number of near and long term actions. Seattle implemented mandatory building tune-ups in 2016, applying to commercial buildings larger than 50,000 sqft. Building tune-ups1 involve assessment and implementation of operational and maintenance (O + M) improvements to achieve energy and water efficiency, such as changes to thermostat set points or adjusting lighting or irrigation schedules. Seattle's tune-ups program covered 27 such improvements in HVAC, lighting, domestic hot water, and envelope systems.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Sequence Effects on Block Copolymer Self-Assembly through Tuning Chain Conformation and Segregation Strength Utilizing Sequence-Defined Polypeptoids
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99 GENERAL AND MISCELLANEOUS↗
Enhanced CO 2 Methanation Activity of Sm 0.25 Ce 0.75 O 2-δ –Ni by Modulating the Chelating Agents-to-Metal Cation Ratio and Tuning Metal–Support Interactions
Highly active and selective CO 2 methanation catalysts are critical to CO 2 upgrading, synthetic natural gas production, and CO 2 emission reduction. Wet impregnation is widely used to synthesize oxide-supported metallic nanoparticles as the catalyst for CO 2 methanation. However, as the reagents cannot be homogeneously mixed at an atomic level, it is challenging to modulate the microstructure, crystal structure, chemical composition, and electronic structure of catalysts via wet impregnation. In this work, a scalable and straightforward catalyst fabrication approach has been designed and validated to produce Sm 0.25 Ce 0.75 O 2-δ -supported Ni (SDC–Ni) as the CO 2 methanation catalyst. By varying the chelating agents-to-total metal cations ratio (C/I ratio) during the catalyst synthesis, we can readily and simultaneously modulate the microstructure, metallic surface area, crystal structure, chemical composition, and electronic structure of SDC–Ni, consequently fine-tuning the oxide–support interactions and CO 2 methanation activity. The optimal C/I ratio (0.1) leads to an SDC–Ni catalyst that facilitates C–O bond cleavage and significantly improves CO 2 conversion at 250 °C. A CO 2 -to-CH 4 yield of >73% has been achieved at 250 °C. Furthermore, a stable operation of >1500 hours has been demonstrated, and no degradation is observed. Extensive characterizations were performed to fundamentally understand how to tune and enhance CO 2 methanation activity of SDC–Ni by modulating the C/I ratio. The correlation of physical, chemical, and catalytic properties of SDC–Ni with the C/I ratio is established and thoroughly elaborated in this work. This study could be applied to tune the oxide–support interactions of various catalysts for enhancing the catalytic activity.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
TUNE: Compiler-Directed Automatic Performance Tuning
This project has developed compiler-directed performance tuning technology targeting the Cray XT4 Jaguar system at Oak Ridge, which has multi-core Opteron nodes with SSE-3 SIMD extensions, and the Cray XE6 Hopper system at NERSC. To achieve this goal, we combined compiler technology for model-guided empirical optimization for memory hierarchies with SIMD code generation, which have been developed by the PIs over the past several years. We examined DOE Office of Science applications to identify performance bottlenecks and apply our system to computational kernels that operate on dense arrays. Our goal for this performance-tuning technology has been to yield hand-tuned levels of performance on DOE Office of Science computational kernels, while allowing application programmers to specify their computations at a high level without requiring manual optimization. Overall, we aim to make our technology for SIMD code generation and memory hierarchy optimization a crucial component of high-productivity Petaflops computing through a close collaboration with the scientists in national laboratories.
97 MATHEMATICS AND COMPUTING↗
GCAM Regional Tuning: A framework to tune GCAM parameters
GCAM assumptions typically generate scenarios that are designed to be internally consistent and globally coherent. The gcamdata tool which facilitates the compilation of data sets and user assumptions is not well suited to tailoring to specific country or regional realities, sponsor requirements, or perform harmonization for model intercomparison needs. As described in this report, the GCAM Regional Tuning project develops a computational framework that enables users to adjust GCAM parameters, so model outputs match targeted outcomes at user-defined spatial, temporal, and sectoral resolutions. The framework integrates GCAM, gcamdata, and gcamwrapper with a set of flexible “tuning directives” and an iterative numerical solver. Users can define targets (e.g., technology shares in power generation, BEV uptake, sectoral service demands), select tuners that manipulate relevant GCAM parameters (e.g., share weights, cost adders, elasticities), and export tuned parameters as reusable GCAM XML inputs for future runs. We demonstrate the approach and document usage, diagnostics, and known limitations, and we outline potential future directions.
97 MATHEMATICS AND COMPUTING↗
Load Mitigation on Floating Offshore Wind Turbines with Advanced Controls and Tuned Mass Dampers
General Electric, the National Renewable Energy Laboratory (NREL), the University of Massachusetts Amherst (UMass), and Glosten have recently completed a US Department of Energy (DOE)-funded research program to study technologies for mitigating loads on floating offshore wind turbines through the use of advanced turbine controls and tuned mass dampers (TMDs). The analysis was based upon the Glosten PelaStar tension leg platform (TLP) with GE Haliade 150 turbine, a system developed in a previous front end engineering design (FEED) study funded by the Energy Technology Institute (ETI) in the UK. The platform was designed for the WaveHub wave energy research site, with a mean water depth of 59-m. Loads were analyzed by running time-domain simulations in four 50-year return period (50-YRP) ultimate load state (ULS) conditions and 77 fatigue load state (FLS) environmental conditions. In 50-YRP conditions advanced controls are not active. The influence of TMDs on ULS loads have been reported previously (Park et al. [2]). In FLS conditions advanced controls and TMDs afford dramatic reductions in fatigue damage, offering the potential of significant savings in tower structural requirements. Simulations in turbine idling conditions were run in OrcaFlex, and simulations in operating conditions were run in FAST. Simulations were run with a baseline turbine controller, representative of the current state of the art, and an advanced controller developed by NREL to use collective and individual blade pitch control to maintain rotor speed and reduce tower loads. UMass developed a number of TMD types, with varying system configurations, including passive nonlinear dampers and semi-actively controlled dampers with an inverse velocity groundhook control algorithm. Loads and accelerations in FLS conditions were evaluated on the basis of damage equivalent loads (DELs), and fatigue damage was computed by Miner's summations of stress cycles at the tower base. To study sensitivity to water depth, loads were analyzed at both the 59-m WaveHub depth and a more commercially realistic depth of 100 m. TMDs reduce fatigue damage at the tower-column interface flange by up to 52% in 59-m water depth and up to 28% in 100 m water depth. Advanced controls reduce fatigue damage at the tower-column flange by up to 22% in 59-m water depth and up to 40% in 100 m water depth. The most effective load-mitigation strategy is combining advanced controls with TMDs. This strategy affords a 71% reduction in fatigue damage in both 59-m and 100-m water depths.
17 WIND ENERGY↗
Tuning the properties of Ge-quantum dots superlattices in amorphous silica matrix through deposition conditions
In this work, we investigate the structural properties of Ge quantum dot lattices in amorphous silica matrix, prepared by low-temperature magnetron sputtering deposition of (Ge+SiO{sub 2})/SiO{sub 2} multilayers. The dependence of quantum dot shape, size, separation, and arrangement type on the Ge-rich (Ge + SiO{sub 2}) layer thickness is studied. We show that the quantum dots are elongated along the growth direction, perpendicular to the multilayer surface. The size of the quantum dots and their separation along the growth direction can be tuned by changing the Ge-rich layer thickness. The average value of the quantum dots size along the lateral (in-plane) direction along with their lateral separation is not affected by the thickness of the Ge-rich layer. However, the thickness of the Ge-rich layer significantly affects the quantum dot ordering. In addition, we investigate the dependence of the multilayer average atomic composition and also the quantum dot crystalline quality on the deposition parameters.
36 MATERIALS SCIENCE↗
Controlled optical properties via chemical composition tuning in molybdenum-incorporated β-Ga 2 O 3 nanocrystalline films
An approach is presented to design refractory-metal incorporated Ga2O3-based materials with controlled structural and optical properties. The molybdenum (Mo)-content in Ga2O3 was varied from 0 to 11 at% in the sputter-deposited Ga-Mo-O films. Molybdenum was found to significantly affect the structure and optical properties. While low Mo-content (≤4 at%) results in the formation of single-phase (β-Ga2O3), higher Mo-content results in amorphization. Chemically-induced band gap variability (Eg~1 eV) coupled with structure-modification indicates the electronic-structure changes in Ga-Mo-O. The linear relationship between chemical-composition and optical properties suggests that tailoring the optical-quality and performance of Ga-Mo-O films is possible by tuning the Mo-content.
Environmental Molecular Sciences Laboratory↗
Characterization of ferredoxins involved in electron transfer pathways for nitrogen fixation implicates differences in electronic structure in tuning 2[4Fe 4S] Fd activity
Ferredoxins (Fds) are small proteins which shuttle electrons to pathways like biological nitrogen fixation. Physical properties tune the reactivity of Fds with different pathways, but knowledge on how these properties can be manipulated to engineer new electron transfer pathways is lacking. Recently, we showed that an evolved strain of Rhodopseudomonas palustris uses a new electron transfer pathway for nitrogen fixation. This pathway involves a variant of the primary Fd of nitrogen fixation in R. palustris, Fer1, in which threonine at position 11 is substituted for isoleucine (Fer1 T11I ). To understand why this substitution in Fer1 enables more efficient electron transfer, we used in vivo and in vitro methods to characterize Fer1 and Fer1 T11I . Electrochemical characterization revealed both Fer1 and Fer1 T11I have similar redox transitions (–480 mV and – 550 mV), indicating the reduction potential was unaffected despite the proximity of T11 to an iron-sulfur (Fe—S) cluster of Fer1. Additionally, disruption of hydrogen bonding around an Fe—S cluster in Fer1 by substituting threonine with alanine (T11A) or valine (T11V) did not increase nitrogenase activity, indicating that disruption of hydrogen bonding does not explain the difference in activity observed for Fer1 T11I . Electron paramagnetic resonance spectroscopy studies revealed key differences in the electronic structure of Fer1 and Fer1 T11I , which indicate changes to the high spin states and/or spin-spin coupling between the Fe—S clusters of Fer1. Finally, our data implicates these electronic structure differences in facilitating electron flow and sets a foundation for further investigations to understand the connection between these properties and intermolecular electron transfer.
59 BASIC BIOLOGICAL SCIENCES↗
Tuning proton transfer and catalytic properties in triple junction nanostructured catalyts
Not Available
Chu, Yuanyuan↗
Tuning Li-Ion Diffusion in α-LiMn 1– x Fe x PO 4 Nanocrystals by Antisite Defects and Embedded β-Phase for Advanced Li-Ion Batteries
Olivine-structured LiMn1-xFexPO4 has become a promising candidate for cathode materials owing to its higher working voltage of 4.1 V and thus larger energy density than that of LiFePO4, which has been used for electric vehicles batteries with the advantage of high safety but disadvantage of low energy density due to its lower working voltage of 3.4 V. One drawback of LiMn1-xFexPO4 electrode is its relatively low electronic and Li-ionic conductivity with Li-ion one-dimensional diffusion. Herein, olivine-structured α-LiMn0.5Fe0.5PO4 nanocrystals were synthesized with optimized Li-ion diffusion channels in LiMn1-xFexPO4 nanocrystals by inducing high concentrations of Fe2+-Li+ antisite defects, which showed impressive capacity improvements of approaching 162, 127, 73, and 55 mAh g-1 at 0.1, 10, 50, and 100 C, respectively, and a long-term cycling stability of maintaining about 74% capacity after 1000 cycles at 10 C. By using high-resolution transmission electron microscopy imaging and joint refinement of hard X-ray and neutron powder diffraction patterns, we revealed that the extraordinary high-rate performance could be achieved by suppressing the formation of electrochemically inactive phase (β-LiMn1-xFexPO4, which is first reported in this work) embedded in α-LiMn0.5Fe0.5PO4. Because of the coherent orientation relationship between β- and α- phases, the β-phase embedded would impede the Li+ diffusion along the [100] and/or [001] directions that was activated by the high density of Fe2+-Li+ antisite (4.24%) in α-phase. Thus, by optimizing concentrations of Fe2+-Li+ antisite defects and suppressing β-phase-embedded olivine structure, Li-ion diffusion properties in LiMn1-xFexPO4 nanocrystals can be tuned by generating new Li+ tunneling. These findings may provide insights into the design and generation of other advanced electrode materials with improved rate performance.
25 ENERGY STORAGE↗
In Situ Strain Tuning of the Dirac Surface States in Bi 2 Se 3 Films
Elastic strain has the potential for a controlled manipulation of the band gap and spin-polarized Dirac states of topological materials, which can lead to pseudomagnetic field effects, helical flat bands, and topological phase transitions. However, practical realization of these exotic phenomena is challenging and yet to be achieved. Here we show that the Dirac surface states of the topological insulator Bi 2 Se 3 can be reversibly tuned by an externally applied elastic strain. Performing in situ X-ray diffraction and in situ angle-resolved photoemission spectroscopy measurements during tensile testing of epitaxial Bi 2 Se 3 films bonded onto a flexible substrate, we demonstrate elastic strains of up to 2.1% and quantify the resulting changes in the topological surface state. Our study establishes the functional relationship between the lattice and electronic structures of Bi 2 Se 3 and, more generally, demonstrates a new route toward momentum-resolved mapping of strain-induced band structure changes.
Flötotto, David↗