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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Systematic developmental neurotoxicity assessment of a representative PAH Superfund mixture using zebrafish

Superfund sites often consist of complex mixtures of polycyclic aromatic hydrocarbons (PAHs). It is widely recognized that PAHs pose risks to human and environmental health, but the risks posed by exposure to PAH mixtures are unclear. Here, we constructed an environmentally relevant PAH mixture with the top 10 most prevalent PAHs (SM10) from a Superfund site derived from environmental passive sampling data. Using the zebrafish model, we measured body burden at 48 hours post fertilization (hpf) and evaluated the developmental and neurotoxicity of SM10 and the 10 individual constituents at 24 hours post fertilization (hpf) and 5 days post fertilization (dpf). Zebrafish embryos were exposed from 6 to 120 hpf to (1) the SM10 mixture, (2) a variety of individual PAHs: pyrene, fluoranthene, retene, benzo[a]anthracene, chrysene, naphthalene, acenaphthene, phenanthrene, fluorene, and 2-methylnaphthalene. We demonstrated that SM10 and only 3 of the individual PAHs were developmentally toxic. Subsequently, we constructed and exposed developing zebrafish to two sub-mixtures: SM3 (comprised of 3 of the developmentally toxicity PAHs) and SM7 (7 non-developmentally toxic PAHs). We found that the SM3 toxicity profile was similar to SM10, and SM7 unexpectedly elicited developmental toxicity unlike that seen with its individual components. The results demonstrated that the overall developmental toxicity in the mixtures could be explained using the general concentration addition model. To determine if exposures activated the AHR pathway, spatial expression of CYP1A was evaluated in the 10 individual PAHs and the 3 mixtures at 5 dpf. Results showed activation of AHR in the liver and vasculature for the mixtures and some individual PAHs. Embryos exposed to SM10 during development and raised in chemical-free water into adulthood exhibited decreased learning and responses to startle stimulus indicating that developmental SM10 exposures affect neurobehavior. Collectively, these results exemplify the utility of zebrafish to investigate the developmental and neurotoxicity of complex mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Versatility of the adenovirus-vectored foot-and-mouth disease vaccine platform across multiple foot-and-mouth disease virus serotypes and topotypes using a vaccine dose representative of the AdtA24 conditionally licensed vaccine

We investigated the serotype- and topotype versatility of a replication-deficient human adenovirus serotype 5 vectored foot-and-mouth disease (FMD) vaccine platform (AdtFMD). Sixteen AdtFMD recombinant subunit monovalent vaccines targeting twelve distinct FMD virus (FMDV) serotype/topotypes in FMD Regional Pools I-VII were constructed. The AdtA24 serotype conditionally licensed vaccine served as the basis for vaccine design and target dose for cattle clinical trials. Several vaccines contained an additional RGD motif genetic insertion in the adenovector fiber knob, and/or a full-length 2B gene insertion in the FMDV P1 gene cassette. In 13 of the 22 efficacy studies conducted, naïve control and AdtFMD vaccinated cattle were challenged intradermolingually at 2 weeks post-vaccination using a FMDV strain homologous to the AdtFMD vaccine strain. Each of the 16 AdtFMD vaccines were immunogenic based on the presence of homologous neutralizing antibodies in the serum of approximately 90% of total vaccinates (n = 375) on the day of challenge. Importantly, for 75% of vaccines tested, the effective dose that conferred 100% protection against clinical FMD was identical to or in some cases lower than, the minimum protective dose for the conditionally licensed AdtA24 vaccine formulated with ENABL® adjuvant. Results also confirmed the capability of the AdtFMD vaccine platform to differentiate infected from vaccinated animals (DIVA) across the five FMDV serotypes evaluated. Collectively, this comprehensive set of FMD cattle vaccine dose ranging studies highlights the serotype- and topotype versatility of the AdtFMD vaccine platform for further development, licensure, and application in FMD outbreak control and disease eradication efforts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Municipal solid waste management: Identification and analysis of engineering indexes representing demand and costs generated in virtuous Italian communities

Highlights: • Collection and analysis of real life data in the field of Municipal Solid Waste (MSW) generation and costs for management. • Study of 92 virtuous Italian communities. • Elaboration of trends of engineering indexes useful during design and evaluation of MSWM systems. - Abstract: The definition and utilisation of engineering indexes in the field of Municipal Solid Waste Management (MSWM) is an issue of interest for technicians and scientists, which is widely discussed in literature. Specifically, the availability of consolidated engineering indexes is useful when new waste collection services are designed, along with when their performance is evaluated after a warm-up period. However, most published works in the field of MSWM complete their study with an analysis of isolated case studies. Conversely, decision makers require tools for information collection and exchange in order to trace the trends of these engineering indexes in large experiments. In this paper, common engineering indexes are presented and their values analysed in virtuous Italian communities, with the aim of contributing to the creation of a useful database whose data could be used during experiments, by indicating examples of MSWM demand profiles and the costs required to manage them.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Failure of ESI Spectra to Represent Metal-Complex Solution Composition: A Study of Lanthanide-Carboxylate Complexes

Electrospray ionization - mass spectrometry (ESI-MS) was used for the characterization of uranyl complexed to tributyl phosphate (TBP) and dibutyl phosphate (DBP). The stoichiometry of uranyl with TBP and DBP was determined, and the gas phase speciation was found to be dependent on the cone voltage applied to induce fragmentation on the gas phase complexes. To quantitatively compare the gas phase distribution of species to solution, apparent stability constants were calculated. With a cone voltage of 80V, the apparent stability constants for the complexes UO2(NO3)2•2TBP, UO2(NO3)2(H2O)•2TBP, and UO2(DBP)+ were determined. With a lower cone voltage applied, larger complexes were observed and stability constants for the complexes UO2(NO3)2•3TBP and UO2(DBP)42- were determined.

Uranium, Solvent Extraction, PUREX, Actinides, Com↗
DOE OSTI2024

Comparing Sensor Fusion and Multimodal Chemometric Models for Monitoring U(VI) in Complex Environments Representative of Irradiated Nuclear Fuel

Optical sensors and chemometric models were leveraged for the quantification of uranium(VI) (0–100 μg mL –1 ), europium (0–150 μg mL –1 ), samarium (0–250 μg mL –1 ), praseodymium (0–350 μg mL –1 ), neodymium (0–1000 μg mL –1 ), and HNO 3 (2–4 M) with varying corrosion product (iron, nickel, and chromium) levels using laser fluorescence, Raman scattering, and ultraviolet–visible–near-infrared absorption spectra. In this paper, an efficient approach to developing and evaluating tens of thousands of partial least-squares regression (PLSR) models, built from fused optical spectra or multimodal acquisitions, is discussed. Each PLSR model was optimized with unique preprocessing combinations, and features were selected using genetic algorithm filters. The 7-factor D-optimal design training set contained just 55 samples to minimize the number of samples. The performance of PLSR models was evaluated by using an automated latent variable selection script. PLS1 regression models tailored to each species outperformed a global PLS2 model. PLS1 models built using fused spectra data and a multimodal (i.e., analyzed separately) approach yielded similar information, resulting in percent root-mean-square error of prediction values of 0.9–5.7% for the seven factors. Further, the optical techniques and data processing strategies established in this study allow for the direct analysis of numerous species without measuring luminescence lifetimes or relying on a standard addition approach, making it optimal for near-real-time, in situ measurements. Nuclear reactor modeling helped bound training set conditions and identified elemental ratios of lanthanide fission products to characterize the burnup of irradiated nuclear fuel. Leveraging fluorescence, spectrophotometry, experimental design, and chemometrics can enable the remote quantification and characterization of complex systems with numerous species, monitor system performance, help identify the source of materials, and enable rapid high-throughput experiments in a variety of industrial processes and fundamental studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

How Well Does the Hole-Burning Action Spectrum Represent the Site-Distribution Function of the Lowest-Energy State in Photosynthetic Pigment–Protein Complexes?

Here for the first time, we combined Monte-Carlo and nonphotochemical hole burning (NPHB) master equation approaches to allow for ultra-high resolution (<0.005 cm -1 , smaller than the typical homogeneous line widths at 5 K) simulations of the NPHB spectra of dimers and trimers of interacting pigments. These simulations reveal significant differences between the zero-phonon hole (ZPH) action spectrum and the site-distribution function (SDF) of the lowestenergy state. The NPHB of the lowest-energy pigment, following the excitation energy transfer (EET) from the higher-energy pigments which are excited directly, results in the shifts of all excited states. These shifts affect the ZPH action spectra and EET times derived from the widths of the spectral holes burned in the donor-dominated regions. The effect is present for a broad variety of realistic anti-hole functions and it is maximal at relatively low values of inter-pigment coupling (V ≤ 5 cm -1 ) where the use of the Förster approximation is justified. These findings need to be considered in interpreting various optical spectra of photosynthetic pigment-protein complexes for which SDFs (describing the inhomogeneous broadening) are often obtained directly from the ZPH action spectra. Water-soluble chlorophyll-binding protein (WSCP) was considered as an example.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

DMOF-1 as a Representative MOF for SO 2 Adsorption in Both Humid and Dry Conditions

The mixed-ligand metal–organic framework (MOF) DMOF-1 has been successfully synthesized via ligand: 2,3,5,6-tetramethylterephthalic acid (TM), 9,10-anthracenedicarboxylic acid (ADC), 1,4-naphthalenedicarboxylic acid (NDC), 2,5-dimethyl terephthalic acid (DM), and metal (Zn, Cu, Ni, Co) substitutions to develop structure–property relationships for adsorption of water and SO 2 , an acid gas commonly found in flue gas streams at ppm-level concentrations. The substitution of bulky ligands, TM and ADC, resulted in not only improved water stability but also stability toward dry SO 2 , whereas substitution with NDC and DM did not provide water or SO 2 stability. ADC-functionalized Zn–DMOF exhibited the greatest stability under humid SO 2 exposure of the ligand-functionalized materials that were tested. Metal substitution of Cu into the DMOF–TM structure resulted in the greatest stability of the M–DMOF–TM samples upon exposure to humid SO 2 , and Ni–DMOF–TM provided the second most stable material. Finally, these results follow the prediction of the Irving–Williams series of metal node/ligand bond strengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Dye Nanoaggregate Structures in MK-2, N3, and N749 Dye···TiO 2 Interfaces That Represent Dye-Sensitized Solar Cell Working Electrodes

The working electrode of a dye-sensitized solar cell (DSSC) consists of dye molecules adsorbed onto nanoparticles of a semiconductor such as TiO 2 . A reliable prediction of the DSSC photovoltaic performance of a given dye requires in-depth knowledge about the precise structure of the dye···TiO 2 interface. In this work, X-ray reflectometry (XRR) and grazing-incidence small-angle X-ray scattering (GISAXS) are employed to determine the dye···TiO 2 interfacial structure and associated dye aggregation behavior of three high-performance DSSC dyes, i.e., a metal-free organic dye, MK-2, and the two archetypal ruthenium-based organometallic dyes, N3 and N749 (Black Dye). Results show that all three dyes form nanoaggregates in dye···TiO 2 interfaces. We determine the dye nanoaggregate separations, sizes, distribution densities, and the extent of short-range order within each dye self-assembly in the longitudinal and lateral directions. Dye···TiO 2 composites fabricated using dye solutions of varying concentrations are analyzed. We find that nanoaggregates of the three dyes are separated by several hundred nanometers (158-203 nm) in dye···TiO 2 interfaces that have been fabricated using concentrated dye solutions (0.5 mM or 1.0 mM). MK-2 and N749 dyes also display smaller interparticle separations. Dye nanoparticle diameters are of the order of 156-198 nm, sizes that are comparable to the largest interparticle separations. Thus, no extraneous dye particles can be fitted into gaps between particles, so the dye self-assembly is saturated. Self-assemblies of all three dyes exhibit both lateral and longitudinal short-range order; N3 displays a particularly short coherence length along the TiO 2 surface, with extensive structured disorder along the longitudinal direction. The operation of DSSC working electrodes would therefore seem to be dependent on a dye self-assembly that may exhibit several levels of structural granularity and dye aggregation effects.

14 SOLAR ENERGY↗
DOE OSTI2019

An Unexpected Species Determined by X-ray Crystallography that May Represent an Intermediate in the Reaction Catalyzed by Quinolinate Synthase

Quinolinic acid is a common intermediate in the biosynthesis of nicotinamide adenine dinucleotide and its derivatives in all organisms that synthesize the molecule de novo. In most prokaryotes, it is formed from the condensation of dihydroxyacetone phosphate (DHAP) and iminoaspartate (IA) by the action of quinolinate synthase (NadA). NadA contains a [4Fe–4S] cluster cofactor with a unique noncysteinyl-ligated iron ion (Fe a ), which is proposed to bind the hydroxyl group of an intermediate in its reaction to facilitate a dehydration step. However, direct evidence for this role in catalysis has yet to be provided, and the exact chemical mechanism that underlies this transformation remains elusive. Herein, we present a structure of NadA from Pyrococcus horikoshii (PhNadA) in complex with IA and show that a carboxylate group of the molecule is ligated to Fe a of the iron–sulfur cluster, occupying the site to which DHAP has been proposed to bind during catalysis. When crystals of PhNadA in complex with IA are soaked briefly in DHAP before freezing, electron density for a new molecule is observed, which we suggest is related to an intermediate in the reaction. Similar, but slightly different, “intermediates” are observed when crystals of a PhNadA Glu198Gln variant are incubated with DHAP, oxaloacetate, and ammonium chloride, conditions under which IA is formed chemically. Furthermore, continuous-wave and pulse electron paramagnetic resonance techniques are used to verify the binding mode of substrates and proposed intermediates in frozen solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Improved Spatiotemporal Representativeness and Bias Reduction of Satellite-Based Evapotranspiration Retrievals via Use of In Situ Meteorology and Constrained Canopy Surface Resistance

Evapotranspiration (ET) is a key component of the atmospheric and terrestrial water and energy budgets. Satellite-based vegetation index approaches have used remotely-sensed vegetation and reanalysis meteorological properties with surface energy balance models to estimate global ET (MOD16 ET). We reconstructed satellite retrievals using in situ meteorology (Argonne-ET) and evaluated them using a dense network of surface turbulent heat flux measurements. Argonne-ET resolves spatial heterogeneity of ET across the U.S. Southern Great Plains that is not well characterized by MOD16; MOD16 ET exhibits spatial autocorrelation (Moran's I (MI) significantly > 0 in May – Aug.), whereas in situ and Argonne-ET exhibit characteristics of a random spatial process (MI not significantly different from 0). The skill in resolving ET temporal variability is not significantly different between MOD16 and Argonne-ET (correlation coefficient = 0.75 and 0.72, respectively). However, the root mean square errors were significantly lower for Argonne-ET (36 W m -2 ) than MOD16 (43 W m -2 ), and MOD16 exhibits substantial bias in annual ET relative to in situ measurements (-38%). This is attributed to overestimation in the dry canopy surface resistance (rs) parameterization. Using rs constrained to the range of typical measured values, Argonne-ET substantially reduces the bias in the annual ET (+1%). The improved ET estimates are critical for regional water budget analyses. The methodology presented herein also demonstrates the ability to retrieve high temporally resolved (30-min; cf. 8-day MOD16) ET that can be used for development of processed-based diagnostics of model biases, and to elucidate avenues to improve ET model parameterizations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Representing Grasslands Using Dynamic Prognostic Phenology Based on Biological Growth Stages: Part 2. Carbon Cycling

Grasslands are one of the most widely distributed and abundant vegetation types globally, and land surface models struggle to accurately simulate grassland carbon dioxide, energy, and water fluxes. Here we hypothesize that this is due to land surface models having difficulties in reproducing grassland phenology, in particular in response to the seasonal and interannual variability of precipitation. Using leaf area index (LAI), net primary productivity, and flux data at 55 sites spanning climate zones, the aim of this study is to evaluate a novel prognostic phenology model (Simple Biosphere Model, SiB4) while simultaneously illustrating grassland relationships across precipitation gradients. Evaluating from 2000 to 2014, SiB4 predicts daily LAI, carbon, and energy fluxes with root-mean-square errors < 15% and individual biases <10%; however, not including management likely reduces its performance. Grassland mean annual LAI increases linearly with mean annual precipitation, with both SiB4 and the Moderate Resolution Imaging Spectroradiometer (MODIS) showing a 0.13 increase in LAI per 100-mm increase in precipitation. Both gross primary production and ecosystem respiration increase with growing season length by ~8.5 g C m -2 per day, with SiB4 and Fluxnet estimates within 18%. Despite differences in mean annual precipitation and growing season length, all grassland sites shift to seasonal carbon sinks one month prior to peak uptake. During a U.S. drought, MODIS and SiB4 had nearly identical LAI responses, and the LAI change due to drought was less than the LAI change across the precipitation gradient, indicating that grassland drought response is not as strong as the overlying climate response.

54 ENVIRONMENTAL SCIENCES↗