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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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Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS 2
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Prediction of Structures and Atomization Energies of Coinage Metals, (M)n, n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy
The geometries of the group 11 coinage metals (n = 2-20) were optimized to determine the lowest energy isomers for each cluster size, singlets for even numbers and doublets for odd numbers. For copper and silver, 2-D (planar) geometries were favored up to n = 6. For gold, 2D (planar) geometries were favored up to n = 13. Normalized clustering energies were plotted as a function of cluster size (n-1/3, for n = 4-20) with various DFT functionals and the CCSD(T)-F12b method and were extrapolated to predict the bulk cohesive energy. In the case of copper and silver, there is excellent agreement between the cohesive energies predicted at the CCSD(T)-F12b level of theory and the experimental values. For gold, the CCSD(T)-F12b values needed to be corrected for spin-orbit relativistic effects to obtain good agreement with experiment. Electronic properties including the HOMO-LUMO gaps for the even clusters and the spin densities for the odd clusters were calculated. The lowest gap is predicted to occur for n = 16 where the HOMO and LUMO are very similar in shape.
Jumping-droplet electrostatic energy harvesting
Micro- and nanoscale wetting phenomena have been an active area of research due to its potential for improving engineered system performance involving phase change. With the recent advancements in micro/nanofabrication techniques, structured surfaces can now be designed to allow condensing coalesced droplets to spontaneously jump off the surface due to the conversion of excess surface energy into kinetic energy. In addition to being removed at micrometric length scales (~10 μm), jumping water droplets also attain a positive electrostatic charge (~10–100 fC) from the hydrophobic coating/condensate interaction. In this work, we take advantage of this droplet charging to demonstrate jumping-droplet electrostatic energy harvesting. The charged droplets jump between superhydrophobic copper oxide and hydrophilic copper surfaces to create an electrostatic potential and generate power during formation of atmospheric dew. We demonstrated power densities of ~15 pW/cm 2 , which, in the near term, can be improved to ~1 $μ$W/cm 2 . This work demonstrates a surface engineered platform that promises to be low cost and scalable for atmospheric energy harvesting and electric power generation.
Reconciling disparate views of template-directed nucleation through measurement of calcite nucleation kinetics and binding energies
The physical basis for how macromolecules regulate the onset of mineral formation in calcifying tissues is not well established. A popular conceptual model assumes the organic matrix provides a stereochemical match during cooperative organization of solute ions. In contrast, another uses simple binding assays to identify good promoters of nucleation. Here, we reconcile these two views and provide a mechanistic explanation for template-directed nucleation by correlating heterogeneous nucleation barriers with crystal–substrate-binding free energies. We first measure the kinetics of calcite nucleation onto model substrates that present different functional group chemistries (carboxyl, thiol, phosphate, and hydroxyl) and conformations (C11 and C16 chain lengths). We find rates are substrate-specific and obey predictions of classical nucleation theory at supersaturations that extend above the solubility of amorphous calcium carbonate. Analysis of the kinetic data shows the thermodynamic barrier to nucleation is reduced by minimizing the interfacial free energy of the system, ?. We then use dynamic force spectroscopy to independently measure calcite–substrate-binding free energies, ?Gb. Moreover, we show that within the classical theory of nucleation, ? and ?Gb should be linearly related. The results bear out this prediction and demonstrate that low-energy barriers to nucleation correlate with strong crystal–substrate binding. This relationship is general to all functional group chemistries and conformations. These findings provide a physical model that reconciles the long-standing concept of templated nucleation through stereochemical matching with the conventional wisdom that good binders are good nucleators. The alternative perspectives become internally consistent when viewed through the lens of crystal–substrate binding.
THE DARK ENERGY CAMERA
The Dark Energy Camera is a new imager with a 2.°2 diameter field of view mounted at the prime focus of the Victor M. Blanco 4 m telescope on Cerro Tololo near La Serena, Chile. The camera was designed and constructed by the Dark Energy Survey Collaboration and meets or exceeds the stringent requirements designed for the wide-field and supernova surveys for which the collaboration uses it. The camera consists of a five-element optical corrector, seven filters, a shutter with a 60 cm aperture, and a charge-coupled device (CCD) focal plane of 250 μm thick fully depleted CCDs cooled inside a vacuum Dewar. The 570 megapixel focal plane comprises 62 2k × 4k CCDs for imaging and 12 2k × 2k CCDs for guiding and focus. The CCDs have 15 μm × 15 μm pixels with a plate scale of 0.″263 pixel{sup −1}. A hexapod system provides state-of-the-art focus and alignment capability. The camera is read out in 20 s with 6–9 electron readout noise. This paper provides a technical description of the camera's engineering, construction, installation, and current status.
Mass and galaxy distributions of four massive galaxy clusters from Dark Energy Survey Science Verification data
We measure the weak lensing masses and galaxy distributions of four massive galaxy clusters observed during the Science Verification phase of the Dark Energy Survey (DES). This pathfinder study is meant to (1) validate the Dark Energy Camera (DECam) imager for the task of measuring weak lensing shapes, and (2) utilize DECam's large field of view to map out the clusters and their environments over 90 arcmin. We conduct a series of rigorous tests on astrometry, photometry, image quality, point spread function (PSF) modelling, and shear measurement accuracy to single out flaws in the data and also to identify the optimal data processing steps and parameters. We find Science Verification data from DECam to be suitable for the lensing analysis described in this paper. The PSF is generally well behaved, but the modelling is rendered difficult by a flux-dependent PSF width and ellipticity. We employ photometric redshifts to distinguish between foreground and background galaxies, and a red-sequence cluster finder to provide cluster richness estimates and cluster-galaxy distributions. By fitting Navarro-Frenk-White profiles to the clusters in this study, we determine weak lensing masses that are in agreement with previous work. For Abell 3261, we provide the first estimates of redshift, weak lensing mass, and richness. In addition, the cluster-galaxy distributions indicate the presence of filamentary structures attached to 1E 0657-56 and RXC J2248.7-4431, stretching out as far as 1. (approximately 20 Mpc), showcasing the potential of DECam and DES for detailed studies of degree-scale features on the sky.
Crosscut report: Exascale Requirements Reviews, March 9–10, 2017 – Tysons Corner, Virginia. An Office of Science review sponsored by: Advanced Scientific Computing Research, Basic Energy Sciences, Biological and Environmental Research, Fusion Energy Sciences, High Energy Physics, Nuclear Physics
The mission of the U.S. Department of Energy Office of Science (DOE SC) is the delivery of scientific discoveries and major scientific tools to transform our understanding of nature and to advance the energy, economic, and national security missions of the United States. To achieve these goals in today’s world requires investments in not only the traditional scientific endeavors of theory and experiment, but also in computational science and the facilities that support large-scale simulation and data analysis. The Advanced Scientific Computing Research (ASCR) program addresses these challenges in the Office of Science. ASCR’s mission is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to DOE. ASCR supports research in computational science, three high-performance computing (HPC) facilities — the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and Leadership Computing Facilities at Argonne (ALCF) and Oak Ridge (OLCF) National Laboratories — and the Energy Sciences Network (ESnet) at Berkeley Lab. ASCR is guided by science needs as it develops research programs, computers, and networks at the leading edge of technologies. As we approach the era of exascale computing, technology changes are creating challenges for science programs in SC for those who need to use high performance computing and data systems effectively. Numerous significant modifications to today’s tools and techniques will be needed to realize the full potential of emerging computing systems and other novel computing architectures. To assess these needs and challenges, ASCR held a series of Exascale Requirements Reviews in 2015–2017, one with each of the six SC program offices,1 and a subsequent Crosscut Review that sought to integrate the findings from each. Participants at the reviews were drawn from the communities of leading domain scientists, experts in computer science and applied mathematics, ASCR facility staff, and DOE program managers in ASCR and the respective program offices. The purpose of these reviews was to identify mission-critical scientific problems within the DOE Office of Science (including experimental facilities) and determine the requirements for the exascale ecosystem that would be needed to address those challenges. The exascale ecosystem includes exascale computing systems, high-end data capabilities, efficient software at scale, libraries, tools, and other capabilities. This effort will contribute to the development of a strategic roadmap for ASCR compute and data facility investments and will help the ASCR Facility Division establish partnerships with Office of Science stakeholders. It will also inform the Office of Science research needs and agenda. The results of the six reviews have been published in reports available on the web at http://exascaleage.org/. This report presents a summary of the individual reports and of common and crosscutting findings, and it identifies opportunities for productive collaborations among the DOE SC program offices.
Basic Research Needs for Future Nuclear Energy: Report of the Basic Energy Sciences Workshop for Future Nuclear Energy, August 9-11, 2017
Nuclear power today accounts for approximately 20% of the electrical supply for the US. It provides reliable energy that helps to stabilize the national grid. In contrast to current nuclear power facilities, future concepts operate at higher temperatures, are operationally more efficient, more fully utilize the energy stored within the fuel, and reduce the amount of waste produced. Recent advances in chemistry and materials sciences provide an unprecedented opportunity to develop the critical systems—the fuel, coolant, and structural materials—needed for deployment of advanced nuclear reactor designs. To address the challenge of stringent demands on material systems as their properties and performance continuously evolve over the operational lifetime, the frameworks to uncover the underlying processes that cause reduced performance have been developed over the last decade. There is now the prospect of designing materials that report upon their own damage, are self-healing, and leverage what would be considered deleterious chemical processes to increase their performance within advanced reactor designs. Success will provide an energy source needed to secure a stable and safe energy supply for the nation. To identify the key research directions required to discover the chemical processes and material degradation mechanisms that result in loss of performance of the fuel, coolant, and structural materials, nearly 150 theoreticians, computational experts, and experimentalists from industry, national laboratories, academia, and federal agencies participated in a workshop held in August 2017. Based on the discussions held at the workshop, five Priority Research Directions (PRDs) were identified. These PRDs defined the key scientific challenges that must be met as well as the opportunities that can be exploited to achieve a multi-scale spatial and temporal understanding of fundamental processes that govern the properties and performance of the different material systems required for advanced reactors.
Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons
Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.
Mass energy-absorption coefficients and average atomic energy-absorption cross-sections for amino acids in the energy range 0.122-1.330 MeV
Mass attenuation coefficients of amino acids such as n-acetyl-l-tryptophan, n-acetyl-l-tyrosine and d-tryptophan were measured in the energy range 0.122-1.330 MeV. NaI (Tl) scintillation detection system was used to detect gamma rays with a resolution of 8.2% at 0.662 MeV. The measured attenuation coefficient values were then used to determine the mass energy-absorption coefficients (σ{sub a,en}) and average atomic energy-absorption cross sections (μ{sub en}/ρ) of the amino acids. Theoretical values were calculated based on XCOM data. Theoretical and experimental values are found to be in good agreement.
Design Load Analysis for Wave Energy Converters: Preprint
This study demonstrates a systematic methodology for establishing the design loads of a wave energy converter (WEC). The proposed design load methodology incorporates existing design guidelines, where they exist, and follows a typical design progression; namely, advancing from many, quick, order-of-magnitude accurate, conceptual stage design computations to a few, computationally intensive, high-fidelity, design validation simulations. The goal of the study is to streamline and document this process based on quantitative evaluations of the design loads' accuracy at each design step and consideration for the computational efficiency of the entire design process. For the WEC, loads, and site conditions considered, this study demonstrates an efficient and accurate methodology of evaluating the design loads.
Final Report to the Department of Energy Renewable Energy and Energy Efficiency
The Pala Band of Mission Indians was awarded a DOE-EERE Solar Energy Grant for FY 2016 and 2017. The project involved installing a 94.8 kW DC photovoltaic (PC) solar system on the Pala Fire Station to offset up to 95% of grid-derived energy and reduce overall CO 2 generation from the facility. Pala successfully installed rooftop and carport-mounted solar panels at the fire station, and to date has generated of 219,227 kWh of energy and offset 274,034 pounds of CO 2 . The project was successfully executed, and we recommend other tribes to undertake similar projects if they are located in areas with sufficient solar exposure. DOE should continue to make these funds available to tribes.
U.S. Department of Energy (DOE) Enabling Extreme Real-Time Grid Integration of Solar Energy (ENERGISE) Project: Multiday and Intraday Energy Availability Product [Slides]
This presentation will provide an overview of the development of a Multi-Day Energy Availability Product under the DOE ENERGISE project, conducted in collaboration with Southwest Power Pool (SPP), the National Laboratory of the Rockies, Polaris, and the Electric Power Research Institute (EPRI). Existing market clearing processes are limited to day-ahead and real-time horizons, which may result in insufficient pricing signals and compensation for resource availability over multi-day timeframes (e.g., incentives for fuel procurement and energy-limited resource preparedness). This effort aims to develop a new market product and associated clearing process to value and procure resource energy availability over a multi-day horizon. The team will present progress to date and solicit advisory group feedback on proposed methodologies and preliminary findings.
Excitation Energy Transfer in the Peridinin-Chlorophyll a-Protein Complex Modeled using Configuration Interaction
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Renewable energy integration and system operation challenge: control and optimization of millions of devices
The electric power infrastructure, originally designed and built on large-scale power plants, is evolving into a more resilient power generation and delivery system in which millions of smaller units of distributed energy generation resources units will be installed in sub-transmission and distribution networks. In order to control, manage and optimize the future grid, a hierarchical design is presented in this chapter which enables the distributed control on grid edge while inheriting the existing centralized control structure. This layered design of large-scale power system operation and control uses the following principle: reactive power control is treated as a primary control for voltage stability, and the real power control is primarily a grid-level control but can also be a supplementary control for voltage support in the case of insufficient reactive power control capacity. For the purpose of active control and operation at the distribution level, a recursive power network model is derived from nodal injection and branch power flow models. Based on the model, the proposed algorithms of hierarchical control, grid-edge inference and dynamic hosting allowance are developed and presented for multi-level controlled operation. And, a co-simulation architecture of integrated T&D system is presented to validate and demonstrate the feasibility and scalability of proposed algorithms.