Solid State Fluorination on the Minute Scale: Synthesis of WO[subscript 3;#8722;x]F[subscript x] with Photocatalytic Activity
Abstract not provided
Lange, Martin Alexander↗
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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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Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy
Not provided.
Chemistry↗
Scaling molecular dynamics beyond 100,000 processor cores for large-scale biophysical simulations
The growing interest in the complexity of biological interactions is continuously driving the need to increase system size in biophysical simulations, requiring not only powerful and advanced hardware but adaptable software that can accommodate a large number of atoms interacting through complex force fields. To address this, we developed and implemented strategies in the GENESIS molecular dynamics package designed for large numbers of processors. Long–range electrostatic interactions were parallelized by minimizing the number of processes involved in communication. Here, a novel algorithm was implemented for nonbonded interactions to increase single instruction multiple data (SIMD) performance, reducing memory usage for ultra large systems. Memory usage for neighbor searches in real–space nonbonded interactions was reduced by approximately 80%, leading to significant speedup. Using experimental data describing physical 3D chromatin interactions, we constructed the first atomistic model of an entire gene locus (GATA4). Taken together, these developments enabled the first billion–atom simulation of an intact biomolecular complex, achieving scaling to 65,000 processes (130,000 processor cores) with 1 ns/day performance.
3D modeling↗
Probing an MeV-scale scalar boson in association with a TeV-Scale top-quark partner at the LHC
Searches for new low-mass matter and mediator particles have actively been pursued at fixed target experiments and at e + e - colliders. It is challenging at the CERN LHC, but they have been searched for in Higgs boson decays and in B meson decays by the ATLAS and CMS Collaborations, as well as in a low transverse momentum phenomena from forward scattering processes (e.g., FASER). We propose a search for a new scalar particle in association with a heavy vector-like quark. We consider the scenario in which the top quark (t) couples to a light scalar φ' and a heavy vector-like top quark T. We examine single and pair production of T in pp collisions, resulting in a final state with a top quark that decays purely hadronically, a T which decays semileptonically (T → W + b → ℓ ν b), and a φ' that is very boosted and decays to a pair of collimated photons which can be identified as a merged photon system. The proposed search is expected to achieve a discovery reach with signal significance greater than 5σ (3σ) for m(T) as large as 1.8 (2) TeV and m(φ') as small as 1 MeV, assuming an integrated luminosity of 3000 fb -1 . This search can expand the reach of T, and demonstrates that the LHC can probe low-mass, MeV-scale particles.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Measurement of the k t splitting scales in Z → ℓℓ events in pp collisions at $\sqrt{s}=8 $ TeV with the ATLAS detector
A measurement of the splitting scales occuring in the k t jet-clustering algorithm is presented for final states containing a Z boson. The measurement is done using 20.2 fb -1 of proton-proton collision data collected at a centre-of-mass energy of s=8 TeV by the ATLAS experiment at the LHC in 2012. The measurement is based on chargedparticle track information, which is measured with excellent precision in the p T region relevant for the transition between the perturbative and the non-perturbative regimes. The data distributions are corrected for detector effects, and are found to deviate from state-of-the-art predictions in various regions of the observables.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Large-scale optimal control of interconnected natural gas and electrical transmission systems
We present a detailed optimal control model that captures spatiotemporal interactions between gas and electric transmission networks. We use the model to study flexibility and economic opportunities provided by coordination. A large-scale case study in the Illinois system reveals that coordination can enable the delivery of significantly larger amounts of natural gas to the power grid. In particular, under a coordinated setting, gas-fired generators act as distributed demand response resources that can be controlled by the gas pipeline operator. This enables more efficient control of pressures and flows in space and time and overcomes delivery bottlenecks. We demonstrate that the additional flexibility not only can benefit the gas operator but can also lead to more efficient power grid operations and results in increased revenue for gas-fired power plants. We also use the optimal control model to analyze computational issues arising in these complex models. We demonstrate that the interconnected Illinois system with full physical resolution gives rise to a highly nonlinear optimal control problem with 4400 differential and algebraic equations and 1040 controls that can be solved with a state-of-the-art sparse optimization solver. (C) 2016 Elsevier Ltd. All rights reserved.
Chiang, Nai-Yuan↗
Multifunctional landscapes: Site characterization and field-scale design to incorporate biomass production into an agricultural system
Current and future demand for food, feed, fiber, and energy require novel approaches to land management, which demands that multifunctional landscapes are created to integrate various ecosystem functions into a sustainable land use. We developed an approach to design such landscapes at a field scale to minimize concerns of land use change, water quality, and greenhouse gas emissions associated with production of food and bioenergy. This study leverages concepts of nutrient recovery and phytoremediation to place bioenergy crops on the landscape to recover nutrients released to watersheds by commodity crops. Crop placement is determined by evaluating spatial variability of: 1) soils, 2) surface flow pathways, 3) shallow groundwater flow gradients, 4) subsurface nitrate concentrations, and 5) primary crop yield. A 0.8 ha bioenergy buffer was designed within a 6.5 ha field to intercept concentrated surface flow, capture and use nitrate leachate, and minimize use of productive areas. Denitrification-Decomposition (DNDC) simulations show that on average, a switchgrass (Panicum Virgatum L.) or willow (Salix spp.) buffer within this catchment according to this design could reduce annual leached NO3 by 61 or 59% and N2O emission by 5.5 or 10.8%, respectively, produce 8.7 or 9.7 Mg ha-1 of biomass respectively, and displace 6.7 Mg ha-1 of corn (Zea mays L.) grain. Therefore, placement of bioenergy crops has the potential to increase environmental sustainability when the pairing of location and crop type result in minimal disruption of current food production systems and provides additional environmental benefits.
09 BIOMASS FUELS↗
Scalable methodology for large scale building energy improvement: Relevance of calibration in model-based retrofit analysis
The increasing interest in retrofitting of existing buildings is motivated by the need to make a major contribution to enhancing building energy efficiency and reducing energy consumption and CO2 emission by the built environment. This paper examines the relevance of calibration in model-based analysis to support decision-making for energy and carbon efficiency retrofits of individual buildings and portfolios of buildings. The authors formulate a set of real retrofit decision-making situations and evaluate the role of calibration by using a case study that compares predictions and decisions from an uncalibrated model with those of a calibrated model. The case study illustrates both the mechanics and outcomes of a practical alternative to the expert- and time-intense application of dynamic energy simulation models for large-scale retrofit decision-making under uncertainty.
Heo, Yeonsook↗
Atomic and nano-scale characterization of a 50-year-old hydrated C{sub 3}S paste
This paper investigates the atomic and nano-scale structures of a 50-year-old hydrated alite paste. Imaged by TEM, the outer product C–S–H fibers are composed of particles that are 1.5–2 nm thick and several tens of nanometers long. {sup 29}Si NMR shows 47.9% Q{sub 1} and 52.1% Q{sub 2}, with a mean SiO{sub 4} tetrahedron chain length (MCL) of 4.18, indicating a limited degree of polymerization after 50 years' hydration. A Scanning Transmission X-ray Microscopy (STXM) study was conducted on this late-age paste and a 1.5 year old hydrated C{sub 3}S solution. Near Edge X-ray Absorption Fine Structure (NEXAFS) at Ca L{sub 3,2}-edge indicates that Ca{sup 2+} in C–S–H is in an irregular symmetric coordination, which agrees more with the atomic structure of tobermorite than that of jennite. At Si K-edge, multi-scattering phenomenon is sensitive to the degree of polymerization, which has the potential to unveil the structure of the SiO{sub 4}{sup 4−} tetrahedron chain.
36 MATERIALS SCIENCE↗
GenASiS Mathematics : Object-oriented manifolds, operations, and solvers for large-scale physics simulations
Not Available
Cardall, Christian Y.↗