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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Open Circuit Potential Method for Thermodynamic Hydricity Measurements of Metal Hydrides

Metal hydrides are prevalent in many catalytic reactions, and thermodynamic hydricity has emerged as a useful parameter for understanding and predicting key hydride transfer steps with these intermediates. An open circuit potentiometry method for determining the hydricity of metal hydrides with a single thermodynamic parameter is reported. The open circuit potential (OCP) of a solution containing a metal hydride and its conjugate hydride acceptor, along with a conjugate acid/base pair, is coupled with known values for the acid pK a and H + /H – reduction potential to determine the hydricity. Here, the reliability of the method was established by using potentiometry to obtain the hydricity of three hydride complexes with varying supporting ligands and transition metal elements in acetonitrile solvent, all within error of previously reported values. Advantages and drawbacks of this method are discussed, and a recommended workflow for practitioners is introduced.

Anions↗
DOE OSTI2019

Fundamental Insights into the Reactivity and Utilization of Open Metal Sites in Cu(I)-MFU-4 l

Metal organic frameworks (MOFs) having open metal sites have the potential to approach the activity of homogeneous organometallic complexes, thus combining the advantages of homogeneous and heterogeneous catalysis. We pre-sent a fundamental study of the effectiveness of incorporating open metal sites into MOFs. We have modeled the binding of a series of adsorbates in a Cu(I) substituted MOF, Cu(I)-MFU-4l using density functional theory, and compared the activity of the Cu(I) sites in Cu(I)-MFU-4l with two different Cu(I) scorpionate complexes. The computational results confirm the single-site nature of the Cu(I) active site. This is further supported by complementary experiments to measure the chemisorption uptake inside our synthesized samples in order to estimate the amount of active Cu sites present. We observed a level of chemisorption that is roughly half the theoretical maximum, which implies that only half of the Cu atoms incorporated into MFU-4l via metal-ion exchange are able to act as binding sites. We speculate that the inactive Cu atoms are coordinately saturated Cu(II) sites. Furthermore, our work suggests that the performance of Cu(I)-MFU-4l could be significantly increased by optimizing the metal exchange and activation processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Simultaneous Increase in Open-Circuit Voltage and Efficiency of Fullerene-Free Solar Cells through Chlorinated Thieno[3,4- b ]thiophene Polymer Donor

The chlorinated polymer, PBTCl, has been found to be an efficient donor in nonfullerene polymer solar cells (PSCs), which showed a blue-shifted absorbance compared to that of its fluorine analogue (PTB7-th) and resulted in more complementary light absorption with a nonfullerene acceptor, such as ITIC. Meanwhile, chlorine substitution lowered the HOMO level of PBTCl, which increased the open-circuit voltage of the corresponding polymer-based devices. The 2D GIWAXS analysis illustrated that the PBTCl/ITIC blend film exhibited a “face-on” orientation and scattering features of both PBTCl and ITIC, suggesting that the blend of PBTCl and ITIC was phase-separated and formed individual crystalline domains of the donor and acceptor, which promoted charge transfer in the bicontinuous film and eventually elevated the solar energy conversion efficiency. The PBTCl-based nonfullerene PSC exhibited a maximum PCE of 7.57% with a Voc of 0.91 V, which was an approximately 13% increasing in the PCE compared to that of the fluorine-analogue-based device.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structure of a Specialized Acyl Carrier Protein Essential for Lipid A Biosynthesis with Very Long-chain Fatty Acids in Open and Closed Conformations

The solution nuclear magnetic resonance (NMR) structures and backbone (15)N dynamics of the specialized acyl carrier protein (ACP), RpAcpXL, from Rhodopseudomonas palustris, in both the apo form and holo form modified by covalent attachment of 4'-phosphopantetheine at S37, are virtually identical, monomeric, and correspond to the closed conformation. The structures have an extra α-helix compared to the archetypical ACP from Escherichia coli, which has four helices, resulting in a larger opening to the hydrophobic cavity. Chemical shift differences between apo- and holo-RpAcpXL indicated some differences in the hinge region between α2 and α3 and in the hydrophobic cavity environment, but corresponding changes in nuclear Overhauser effect cross-peak patterns were not detected. In contrast to the NMR structures, apo-RpAcpXL was observed in an open conformation in crystals that diffracted to 2.0 Å resolution, which resulted from movement of α3. On the basis of the crystal structure, the predicted biological assembly is a homodimer. Although the possible biological significance of dimerization is unknown, there is potential that the resulting large shared hydrophobic cavity could accommodate the very long-chain fatty acid (28-30 carbons) that this specialized ACP is known to synthesize and transfer to lipid A. These structures are the first representatives of the AcpXL family and the first to indicate that dimerization may be important for the function of these specialized ACPs.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2025

Recent advances in coupled cluster computations of open-shell atomic nuclei

In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster approaches by computing binding energies and electric dipole polarizabilities in medium-mass calcium isotopes.

Marino, Francesco [Johannes Gutenberg Univ., Mainz↗
DOE OSTI2016

Open ISEmeter: An open hardware high-impedance interface for potentiometric detection

In this work, a new open hardware interface based on Arduino to read electromotive force (emf) from potentiometric detectors is presented. The interface has been fully designed with the open code philosophy and all documentation will be accessible on web. The paper describes a comprehensive project including the electronic design, the firmware loaded on Arduino, and the Java-coded graphical user interface to load data in a computer (PC or Mac) for processing. The prototype was tested by measuring the calibration curve of a detector. As detection element, an active poly(vinyl chloride)-based membrane was used, doped with cetyltrimethylammonium dodecylsulphate (CTA{sup +}-DS{sup −}). The experimental measures of emf indicate Nernstian behaviour with the CTA{sup +} content of test solutions, as it was described in the literature, proving the validity of the developed prototype. A comparative analysis of performance was made by using the same chemical detector but changing the measurement instrumentation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Determining interface properties limiting open-circuit voltage in heterojunction solar cells

The development of new thin-film photovoltaic (PV) absorbers is often hindered by the search for an optimal heterojunction contact; an unoptimized contact may be mistaken for poor quality of the underlying absorber, making it difficult to assess the reasons for poor performance. Therefore, quantifying the loss in device efficiency and open-circuit voltage (V OC ) as a result of the interface is a critical step in evaluating a new material. In this work, we fabricate thin-film PV devices using cuprous oxide (Cu 2 O), with several different n-type heterojunction contacts. Their current-voltage characteristics are measured over a range of temperatures and illumination intensties ( JVTi ). We quantify the loss in V OC due to the interface and determine the effective energy gap at the interface. The effective interface gap measured by JVTi matches the gap measured by X-ray photoelectron spectroscopy, albeit with higher energy resolution and an order of magnitude faster. We discuss potential artifacts in JVTi measurements and areas where analytical models are insufficient. Applying JVTi to complete devices, rather than incomplete material stacks, suggests that it can be a quick, accurate method to assess the loss due to unoptimized interface band offsets in thin-film PV devices.

14 SOLAR ENERGY↗
DOE OSTI2014

WIYN open cluster study. LIX. Radial velocity membership of the evolved population of the old open cluster NGC 6791

The open cluster NGC 6791 has been the focus of much recent study due to its intriguing combination of old age and high metallicity (∼8 Gyr, [Fe/H] = +0.30), as well as its location within the Kepler field. As part of the WIYN Open Cluster Study, we present precise (σ = 0.38 km s{sup –1}) radial velocities for proper motion candidate members of NGC 6791 from Platais et al. Our survey, extending down to g' ∼ 16.8, is comprised of the evolved cluster population, including blue stragglers, giants, and horizontal branch stars. Of the 280 proper-motion-selected stars above our magnitude limit, 93% have at least one radial velocity measurement and 79% have three measurements over the course of at least 200 days, sufficient for secure radial-velocity-determined membership of non-velocity-variable stars. The Platais et al. proper motion catalog includes 12 anomalous horizontal branch candidates blueward of the red clump, of which we find only 4 to be cluster members. Three fall slightly blueward of the red clump and the fourth is consistent with being a blue straggler. The cleaned color-magnitude diagram shows a richly populated red giant branch and a blue straggler population. Half of the blue stragglers are in binaries. From our radial velocity measurement distribution, we find the cluster's radial velocity dispersion to be σ {sub c} = 0.62 ± 0.10 km s{sup –1}. This corresponds to a dynamical mass of ∼4600 M {sub ☉}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

The Sejong Open Cluster Survey (SOS). IV. The young open clusters NGC 1624 and NGC 1931

Young open clusters located in the outer Galaxy provide us with an opportunity to study star formation activity in a different environment from the solar neighborhood. We present a UBVI and Hα photometric study of the young open clusters NGC 1624 and NGC 1931 that are situated toward the Galactic anticenter. Various photometric diagrams are used to select the members of the clusters and to determine the fundamental parameters. NGC 1624 and NGC 1931 are, on average, reddened by 〈E(B−V)〉 = 0.92 ± 0.05 and 0.74 ± 0.17 mag, respectively. The properties of the reddening toward NGC 1931 indicate an abnormal reddening law (R{sub V,cl} = 5.2 ± 0.3). Using the zero-age main sequence fitting method we confirm that NGC 1624 is 6.0 ± 0.6 kpc away from the Sun, whereas NGC 1931 is at a distance of 2.3 ± 0.2 kpc. The results from isochrone fitting in the Hertzsprung–Russell diagram indicate the ages of NGC 1624 and NGC 1931 to be less than 4 and 1.5–2.0 Myr, respectively. We derived the initial mass function (IMF) of the clusters. The slope of the IMF (Γ{sub NGC 1624} = −2.0 ± 0.2 and Γ{sub NGC 1931} = −2.0 ± 0.1) appears to be steeper than that of the Salpeter/Kroupa IMF. We discuss the implication of the derived IMF based on simple Monte-Carlo simulations and conclude that the property of star formation in the clusters does not seem to be significantly different from that in the solar neighborhood.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

WIYN Open Cluster Study. LXVI. Spectroscopic binary orbits in the young open cluster M35 (NGC 2168)

The young (150 Myr) open cluster M35 (NGC 2168) has been one of the core clusters of the WIYN Open Cluster Study since 1997. Over these 17 years we have obtained approximately 8000 radial-velocity (RV) measurements of stars in the M35 field, which we provide here. Our target sample consists of 1355 photometrically selected stars in the field of M35 within the main sequence and binary sequence of the cluster and within 13⩽V⩽16.5 and (B−V)⩾0.6. Using our RV measurements we cleanly separate likely cluster members from field stars. We calculate RV membership probabilities for over 1200 stars in our sample. 418 are probable cluster members, of which 64 are velocity-variable (binary) systems. Here we present 52 orbital solutions for binary members of M35. This sample defines the hard binary population of M35 that dynamically powers the cluster. We also present XMM-Newton X-ray detections within the cluster. We use our large binary sample to search for interacting binaries among the X-ray sources, investigate M35's period–eccentricity distribution, and determine binary frequency. We find a circularization period of 9.9 ± 1.2 days and a binary frequency of 24% ± 3% for main-sequence binaries with P<10{sup 4} days. Determining these properties in a young cluster like M35 is key to defining the initial conditions used in models of cluster dynamical evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Quantum simulator of an open quantum system using superconducting qubits: exciton transport in photosynthetic complexes

Open quantum system approaches are widely used in the description of physical, chemical and biological systems. A famous example is electronic excitation transfer in the initial stage of photosynthesis, where harvested energy is transferred with remarkably high efficiency to a reaction center. This transport is affected by the motion of a structured vibrational environment, which makes simulations on a classical computer very demanding. Here we propose an analog quantum simulator of complex open system dynamics with a precisely engineered quantum environment. Our setup is based on superconducting circuits, a well established technology. As an example, we demonstrate that it is feasible to simulate exciton transport in the Fenna–Matthews–Olson photosynthetic complex. Our approach allows for a controllable single-molecule simulation and the investigation of energy transfer pathways as well as non-Markovian noise-correlation effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Linear-algebraic bath transformation for simulating complex open quantum systems

In studying open quantum systems, the environment is often approximated as a collection of non-interacting harmonic oscillators, a configuration also known as the star-bath model. It is also well known that the star-bath can be transformed into a nearest-neighbor interacting chain of oscillators. The chain-bath model has been widely used in renormalization group approaches. The transformation can be obtained by recursion relations or orthogonal polynomials. Based on a simple linear algebraic approach, we propose a bath partition strategy to reduce the system-bath coupling strength. As a result, the non-interacting star-bath is transformed into a set of weakly coupled multiple parallel chains. Furthermore, the transformed bath model allows complex problems to be practically implemented on quantum simulators, and it can also be employed in various numerical simulations of open quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Completeness and coverage of open-access freshwater fish distribution data in the United States

Aim: Primary biodiversity data constitute observations of particular species at given points in space and time. Open-access databases provide unprecedented access to these data, but their utility depends on how complete species inventories are at a given surveying resolution and how uniformly distributed surveys are in space and time. Our aim was to characterize the completeness of freshwater fish data across spatial scales and among habitat types (lotic stream reaches and lentic waterbodies), and assess coverage bias in space and time. Location: Freshwater habitats of the contiguous United States. Methods: We compiled fish occurrence records from the Global Biodiversity Information Facility (GBIF), the Multi-state Aquatic Resources Information Server (MARIS), and three federally-administered surveys (EMAP, NAQWA, NRS). Next, we evaluated survey completeness across seven spatial resolutions representing nested stream catchments, and separately for lotic and lentic habitats. Lastly, we tested for bias in survey coverage along environmental and temporal gradients for each habitat type. Results: A total of 39,855,157 records representing 1925 species were available from 1800 to 2014. The percent of catchments surveyed increased as spatial resolution decreased while the density of occurrence records within surveyed catchments decreased. Species richness also increased with catchment size consistent with putative species–area relationships. Occurrence records were distributed among 72,114 lotic reaches and 3,325 lentic waterbodies throughout the contiguous US. Seven percent (N=5,055) of surveyed lotic reaches and 23% (N=771) of surveyed lentic waterbodies were well-surveyed based on the most conservative thresholds for two completeness indices. Most well-surveyed lotic reaches (95%) and undammed lentic waterbodies (97%) were completed since 1980, and most were surveyed during only one 20-year time interval (83% and 56% for lotic and lentic waterbodies, respectively). Coverage analyses indicated that contemporary and future climates corresponding to regions along the west coast and gulf coast are the most under-represented for both lotic and lentic habitats. Small lentic waterbodies (surface area < 0.1 km2) are also under-represented. Main Conclusions: Contemporary surveys of lotic reaches and, to a lesser extent, lentic waterbodies are plentiful and generally representative of climatic and landscape characteristics. Data compilation efforts should focus on adding historical data to public repositories. Clustering of well-surveyed waterbodies in MARIS-participating states highlights the value of state-agency data and demonstrates the need for dissemination of these data by more state agencies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

OPEN leaf : an open‐source cloud‐based phenotyping system for tracking dynamic changes at leaf‐specific resolution in Arabidopsis

SUMMARY The first draft of the Arabidopsis genome was released more than 20 years ago and despite intensive molecular research, more than 30% of Arabidopsis genes remained uncharacterized or without an assigned function. This is in part due to gene redundancy within gene families or the essential nature of genes, where their deletion results in lethality (i.e., thedark genome). High‐throughput plant phenotyping (HTPP) offers an automated and unbiased approach to characterize subtle or transient phenotypes resulting from gene redundancy or inducible gene silencing; however, access to commercial HTPP platforms remains limited. Here we describe the design and implementation ofOPEN leaf, an open‐source phenotyping system with cloud connectivity and remote bilateral communication to facilitate data collection, sharing and processing.OPEN leaf, coupled with our SMART imaging processing pipeline was able to consistently document and quantify dynamic changes at the whole rosette level and leaf‐specific resolution when plants experienced changes in nutrient availability. Our data also demonstrate that VIS sensors remain underutilized and can be used in high‐throughput screens to identify and characterize previously unidentified phenotypes in a leaf‐specific time‐dependent manner. Moreover, the modular and open‐source design ofOPEN leafallows seamless integration of additional sensors based on users and experimental needs.

Plant Sciences↗
DOE OSTI2017

Numerical Modeling of CO 2 and Brine Leakage through Open Fracture in a Fault Zone: Open Channel Flow or Darcy Flow

Understanding fluids migration and leakage risk along the fault zone is necessary to guarantee the safety of CO 2 geological storage. The validity of Darcy’s law gets challenged in dealing with the flow in open fractures since the occurring of turbulence flow. In this study, we develop a 2D model with usage of T2Well, an integrated wellbore-reservoir simulator, to investigate the leakage problem along open fractures which are embedded in a fault zone from the deep injection reservoir to shallow aquifers. The results record a positive feedback of gas expansion and pressure response in fracture, which causes a quick downward propagation of highly gas saturated zone from the top of fracture and an easy gas breakthrough in the shallower aquifers. The decreasing of aperture size of fracture significantly enhances the leakage rates in fracture, but with less influences as aperture increases. In comparison, the Equivalent Porous Media models show a good approximation with the momentum model of large apertures but poor for the small one. Nevertheless, the differences are small in terms of final CO 2 distribution among various aquifers, suggesting that Darcy’s law may be still “effective” in solving flow problem along fractures in a constant injection system at a large time scale.

58 GEOSCIENCES↗
DOE OSTI2020

Open Energy Data Initiative (OpenEDI) - Open Data Access Tools (OEDI-ODAT) [SWR 20-57]

Open Energy Data Initiative (OpenEDI): Advancing Analytics and Research Innovation through Improved Data Access. The Open Energy Data Initiative (OEDI) aims to improve and automate access of high-value energy data sets across the U.S. Department of Energy’s (DOE’s) programs, offices, and national laboratories. Sponsored by the DOE, this platform is being implemented by the National Renewable Energy Laboratory (NREL) to make data actionable and discoverable by researchers and industry to accelerate analysis and advance innovation. Partners at other national laboratories will help utilize the platform for analysis, can be directly involved in determining requirements, and will be resources for providing new datasets that can be shared with the public to expand innovation.

Rager, David↗
DOE OSTI2023

Open Building Operating System: An Open-Source Grid Responsive Control Platform for Buildings

Grid-interactive efficient buildings (GEBs) with flexible loads are a promising method to decarbonize buildings, shift loads during peak hours, and lower energy use and electricity costs. Despite the promising benefits of GEBs, automation systems that manage flexible loads in response to energy prices or other grid signals are still uncommon in small and medium commercial buildings. Recent literature demonstrates such control solutions, but they often rely on custom integrations lacking the tools and drivers needed for scalability. To address these gaps, our team has created a fully open-source software stack capable of integrating heterogeneous flexible building loads and implementing integrated portable control applications called the Open Building Operating System (OpenBOS). The software can be deployed over existing control architecture with a small capital cost. OpenBOS leverages semantic models, which have been the subject of recent investigations to facilitate application portability. The use of semantic data reduces the labor and expense required to deploy and update smart control applications, increasing scalability. In this paper, the semantic modeling schema "Brick" was used, but the proposed approach can also be applied to ASHRAE standard 223P, when released. This paper describes the methodology and software components of OpenBOS and demonstrates its functionality with a rule-based demand flexibility control application configured using a semantic model. This application was tested at a real building in NY that uses a dual-fuel heating system made up of five ductless heat pump mini-splits and a central furnace serving a single zone. The demonstration reduced electricity costs at the site by 27%, demand during a shed event by 49%, and furnace usage by 35%.

24 POWER TRANSMISSION AND DISTRIBUTION↗