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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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Electrical and optical characterization of CdTe solar cells with CdS and CdSe buffers—A comparative study
A study is reported comparing the electrical and optical properties of CdTe solar cells, prepared using CdS and CdSe buffer layers, to investigate defects in the bulk and interface, carrier transport, and recombination. Temperature dependent capacitance-voltage measurement and admittance spectroscopy were used to extract carrier concentration, resistivity, charge carrier mobility, and their temperature dependence. We identify the presence of two defect signatures corresponding to carrier freeze-out and the formation of a Schottky back-contact barrier. The back-contact barrier height (≈ 300 meV) extracted from the temperature dependent current density-voltage (JVT) experiment was confirmed by conventional admittance spectroscopy. The activation energies of mobility (resistivity) are 101.2 ± 2.5 meV (92.6 ± 2.3 meV) and 84.7 ± 2.7 meV (77.6 ± 4.5 meV) for CdS and CdSe buffer layers, respectively. Intensity dependent photoluminescence analysis demonstrates that the CdSe/CdTe device exhibits lower radiative efficiency than the CdS/CdTe device. This confirms the presence of higher defects in CdSe/CdTe device corroborated by temperature-dependent V OC analysis. Here, the comparative electrical and optical analysis provides insight to improving the performance of CdTe solar cell device by selenization.
Peak selection matters in Principal Component Analysis: A case study of syntrophic microbes
In situ liquid time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a powerful technique to address surface characterization of living biofilms in hydrated conditions. Principal component analysis (PCA) is an important tool to process a large amount of data and interpret the information from ToF-SIMS spectra. However, ToF-SIMS data analysis is still a great challenge in complicated bacterial biofilms, because many interference peaks from the medium may result in inaccurate interpretation of ToF-SIMS spectral analysis. In this study, two syntrophic Geobacter populations were investigated using in situ liquid ToF-SIMS to reveal the biofilm surface changes between them as due to direct interspecies electron transfer (DIET). Peak overlay is an effective strategy to eliminate the matrix effects in handling complex ToF-SIMS data and was used to accomplish peak selection in this work. Both all peak and selected peak spectral PCA showed a distinctive separation among different samples. However, medium samples occupied high scores values in all peak PCA compared with the selected peak PCA, suggesting a strong interference from the medium as the matrix effect. Amino acids and lipids contributed significantly in separating all samples in selected peak PCA, which indicated that surface membrane components such as pili and proteins are important in the co-cultured Geobacter community compared to controls such as the single population planktonic cells and biofilms, respectively. Additionally, the spectral PCA results of high intensity and high resolution data obtained from liquid ToF-SIMS were compared. Selected peak PCA obtained nice separation among samples in both data sets; however, the high resolution data showed better separation between co-culture planktonics and co-culture aggregates, confirming that the higher mass accuracy is useful in analysis of microbial samples. Furthermore, amino acid and water cluster as an important media for microbial metabolite were selected for a more focused selected peak PCA comparison. Consistent scores and loadings plots were achieved. In conclusion, we show that peak selection is critical for acquiring effective microbial information and interpretation of syntrophic Geobacter using spectral data from in situ liquid ToF-SIMS.
Biochemical and Structural Studies of NADH-Dependent FabG Used To Increase the Bacterial Production of Fatty Acids under Anaerobic Conditions
Major efforts in bioenergy research have focused on producing fuels that can directly replace petroleum-derived gasoline and diesel fuel through metabolic engineering of microbial fatty acid biosynthetic pathways. Typically, growth and pathway induction are conducted under aerobic conditions, but for operational efficiency in an industrial context, anaerobic culture conditions would be preferred to obviate the need to maintain specific dissolved oxygen concentrations and to maximize the proportion of reducing equivalents directed to biofuel biosynthesis rather than ATP production. A major concern with fermentative growth conditions is elevated NADH levels, which can adversely affect cell physiology. The purpose of this study was to identify homologs of Escherichia coli FabG, an essential reductase involved in fatty acid biosynthesis, that display a higher preference for NADH than for NADPH as a cofactor. Four potential NADH-dependent FabG variants were identified through bioinformatic analyses supported by crystallographic structure determination (1.3- to 2.0-Å resolution). In vitro assays of cofactor (NADH/NADPH) preference in the four variants showed up to ~35-fold preference for NADH, which was observed with the Cupriavidus taiwanensis FabG variant. In addition, FabG homologs were overexpressed in fatty acid- and methyl ketone-overproducing E. coli host strains under anaerobic conditions, and the C. taiwanensis variant led to a 60% higher free fatty acid titer and 75% higher methyl ketone titer relative to the titers of the control strains. With further engineering, this work could serve as a starting point for establishing a microbial host strain for production of fatty acid-derived biofuels (e.g., methyl ketones) under anaerobic conditions.
Purification, Crystallization, and Preliminary Crystallographic Studies of Human As(III) S-Adenosylmethionine Methyltransferase (hAS3MT)
Exposure to environmental arsenic is associated with serious of health issues such as cancer, diabetes and developmental delays in infants and children. In human liver, As(III) S-adenosylmethionine methyl transferase (hAS3MT) (EC 2.1.1.137) was proposed to be an detoxification process by methylation of inorganic arsenite into pentavalent methyl MAs(V) and dimethyl arsenite DMAs(V). More recently the first product was shown to be highly toxic and potentially carcinogenic trivalent methylarsenite (MAs(III)). Our studies are designed to elucidate the mechanism of AS3MT and its contribution to arsenic-related diseases. Here, in this paper, we report the first crystallization and preliminary X-ray diffraction analysis of the human AS3MT enzyme. The crystals belong to the monoclinic P12 1 1 space group with unit cell parameters of a = 135.03 Å, b = 260.44 Å, c = 279.03 Å, α = 90.00°, β = 93.36°, γ = 90.00°.
Comprehensive compartmental model and calibration algorithm for the study of clinical implications of the population-level spread of COVID-19: a study protocol
The complex dynamics of the coronavirus disease 2019 (COVID-19) pandemic has made obtaining reliable long-term forecasts of the disease progression difficult. Simple mechanistic models with deterministic parameters are useful for short-term predictions but have ultimately been unsuccessful in extrapolating the trajectory of the pandemic because of unmodelled dynamics and the unrealistic level of certainty that is assumed in the predictions. We propose a 22-compartment epidemiological model that includes compartments not previously considered concurrently, to account for the effects of vaccination, asymptomatic individuals, inadequate access to hospital care, post-acute COVID-19 and recovery with long-term health complications. Additionally, new connections between compartments introduce new dynamics to the system and provide a framework to study the sensitivity of model outputs to several concurrent effects, including temporary immunity, vaccination rate and vaccine effectiveness. Subject to data availability for a given region, we discuss a means by which population demographics (age, comorbidity, socioeconomic status, sex and geographical location) and clinically relevant information (different variants, different vaccines) can be incorporated within the 22-compartment framework. Considering a probabilistic interpretation of the parameters allows the model's predictions to reflect the current state of uncertainty about the model parameters and model states. We propose the use of a sparse Bayesian learning algorithm for parameter calibration and model selection. This methodology considers a combination of prescribed parameter prior distributions for parameters that are known to be essential to the modelled dynamics and automatic relevance determination priors for parameters whose relevance is questionable. This is useful as it helps prevent overfitting the available epidemiological data when calibrating the parameters of the proposed model. Population-level administrative health data will serve as partial observations of the model states.
Study of the rare decays of B-s(0) and B-0 into muon pairs from data collected during the LHC Run 1 with the ATLAS detector
N/A
Study of $WW\gamma $ and $WZ\gamma $ production in $pp$ collisions at $\sqrt{s} = {8} \,{\text {TeV}}$ and search for anomalous quartic gauge couplings with the ATLAS experiment
This paper presents a study of WWγ and WZγ triboson production using events from proton–proton collisions at a centre-of-mass energy of √s = 8 TeV recorded with the ATLAS detector at the LHC and corresponding to an integrated luminosity of 20.2 fb –1 . The WWγ production cross-section is determined using a final state containing an electron, a muon, a photon, and neutrinos (eνμνγ). Upper limits on the production cross-section of the eνμνγ final state and the WWγ and WZγ final states containing an electron or a muon, two jets, a photon, and a neutrino (eνjjγ or μνjjγ) are also derived. The results are compared to the cross-sections predicted by the Standard Model at next-to-leading order in the strong-coupling constant. In addition, upper limits on the production cross-sections are derived in a fiducial region optimised for a search for new physics beyond the Standard Model. The results are interpreted in the context of anomalous quartic gauge couplings using an effective field theory. Confidence intervals at 95% confidence level are derived for the 14 coupling coefficients to which WWγ and WZγ production are sensitive.
Rejecting cosmic background for exclusive charged current quasi elastic neutrino interaction studies with Liquid Argon TPCs; a case study with the MicroBooNE detector
Cosmic ray (CR) interactions can be a challenging source of background for neutrino oscillation and cross-section measurements in surface detectors. We present methods for CR rejection in measurements of charged-current quasielastic-like (CCQE-like) neutrino interactions, with a muon and a proton in the final state, measured using liquid argon time projection chambers (LArTPCs). Using a sample of cosmic data collected with the MicroBooNE detector, mixed with simulated neutrino scattering events, a set of event selection criteria is developed that produces an event sample with minimal contribution from CR background. Depending on the selection criteria used a purity between 50% and 80% can be achieved with a signal selection efficiency between 50% and 25%, with higher purity coming at the expense of lower efficiency. While using a specific dataset from the MicroBooNE detector and selection criteria values optimized for CCQE-like events, the concepts presented here are generic and can be adapted for various studies of exclusive v μ CCQE interactions in LArTPCs.
In situ Studies of Phase Evolution in (Pr 1-x Nd x ) 2 NiO 4 Electrodes with Various Interlayer Chemistries
The interest in Pr2NiO4 (PNO) electrode stems from the necessity to develop active and stable oxygen electrodes (1-6) for solid oxide fuel cells (SOFCs) (7-9). PNO is known for its highly active nature (7,8,10), originating from its superior oxygen ion diffusion, surface exchange coefficient (2,7,9-11) and structural flexibility over a wide temperature region (from 500 to 900oC) (3,12). PNO electrode, however, does undergo structural evolution to form a higher order phase (Pr3Ni2O7) and Pr6O11 (PrOx) (8). The structural change has been a major concern because it possibly links with the performance degradation over long-term operation (7,8) Conventional x-ray diffraction (XRD) has been extensively used to investigate the structural evolution in nickelates in the form of powders or planar electrodes (8,10). This method has two major limitations due to its low flux and low resolution: (1) it might overlook the presence of additional phases in the system, which is especially true for praseodymium nickelates where XRD diffraction patterns of higher order phase(s) (e.g. Pr3Ni2O7) may overlap with the parent PNO phase, making quantification challenging (8); and (2) the quantification of phase evolution in electrochemically operated PNO electrode may show major structural change with almost 100% of the parent phase transition from the conventional XRD analysis, while the transmission electron microscopy (TEM) studies clearly show the regions of preserved PNO phase (7).
Density Functional Theory and Conductivity Studies of Boron-Based Anion Receptors [Poster]
Abstract not provided.
High-Fidelity Numerical Wave Tank Verification & Validation Study: Wave Generation Through Paddle Motion: Preprint
This paper presents a numerical benchmark study of wave propagation due to a paddle motion using different high-fidelity numerical models, which are capable of replicating the nearly actual physical wave tank testing. A full time series of the measured wave generation paddle motion which was used to generate wave propagation in the physical wave tank will be utilized in each of the models contributed by IEA OES Task 10's participants, which includes both computational fluid dynamics (CFD) and smooth hydrodynamic particle (SPH). The high-fidelity simulations of the physical wave testcase will allow for the evaluation of the initial transient effects from wave ramp-up and its evolution in the wave tank over time for two representative regular waves with varying levels of nonlinearity. A couple of interesting metrics like the predicted wave surface elevation at select wave probes, wave period, and phase-shift in time will be assessed to evaluate the relative accuracy of numerical models versus experimental data within specified time intervals. These models will serve as a guide for modelers in the wave energy community and provide a base case to allow further and more detailed numerical modeling of the fixed Kramer Sphere Cases under wave excitation force wave tank testing.
Molecular and ultrastructural studies of a fibrillar collagen from octocoral (Cnidaria)
ABSTRACT We report here the biochemical, molecular and ultrastructural features of a unique organization of fibrillar collagen extracted from the octocoral Sarcophyton ehrenbergi. Collagen, the most abundant protein in the animal kingdom, is often defined as a structural component of extracellular matrices in metazoans. In the present study, collagen fibers were extracted from the mesenteries of S. ehrenbergi polyps. These fibers are organized as filaments and further compacted as coiled fibers. The fibers are uniquely long, reaching an unprecedented length of tens of centimeters. The diameter of these fibers is 9±0.37 μm. The amino acid content of these fibers was identified using chromatography and revealed close similarity in content to mammalian type I and II collagens. The ultrastructural organization of the fibers was characterized by means of high-resolution microscopy and X-ray diffraction. The fibers are composed of fibrils and fibril bundles in the range of 15 to 35 nm. These data indicate a fibrillar collagen possessing structural aspects of both types I and II collagen, a highly interesting and newly described form of fibrillar collagen organization.
Strontium Isotope Study of Coal Utilization By-Products Interacting with Environmental Waters
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Feasibility Study of Economics and Performance of Solar Photovoltaics at the Tronox Facility in Savannah, Georgia. A Study Prepared in Partnership with the Environmental Protection Agency for the RE-Powering America's Land Initiative: Siting Renewable Energy on Potentially Contaminated Land and Mine Sites
The U.S. Environmental Protection Agency (EPA), in accordance with the RE-Powering America's Land initiative, selected the Tronox Facility site in Savannah, Georgia, for a feasibility study of renewable energy production. The National Renewable Energy Laboratory (NREL) provided technical assistance for this project. The purpose of this report is to assess the site for a possible photovoltaic (PV) system installation and estimate the cost, performance, and site impacts of different PV options. In addition, the report recommends financing options that could assist in the implementation of a PV system at the site.