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At least 1,009 records · Page 56

Ab-initio investigation of the effect of adsorbed salts on segregation of Cr at the Ni (100) surface

The dissolution and depletion of chromium (Cr) in salt facing nickel (Ni) alloy surfaces is one of the predominant degradation mechanisms of structural components in molten salt technology. Here, we use density functional theory to investigate the role of electronic level interactions that may underlie the depletion phenomenon of Cr in a Ni (100) surface exposed to various adsorbed salt species. Our results show that, under vacuum, Ni preferentially segregates to the surface layer. Conversely, in the presence of adsorbed anionic salt species (e.g., chlorine (Cl), fluorine (F) or the impurity oxygen (O)) Cr segregation becomes more favorable. In these cases, Cl has the weakest effect on segregation, while O has the strongest effect. Our analysis reveals the strong correlation between Cr segregation and the amount of valence charge transferred between the Cr atom and surface adsorbate: the greater the charge transfer, the lower the segregation energy. We also show that, when considered, secondary cations screen Cr-anion interactions, which in turn reduce the magnitude of the anions effect on segregation. These results shed light on the role of salt impurities likely play in the overall corrosion phenomena in molten salt environments. This work provides insights into the atomic level interactions fundamental to molten salt corrosion and on the importance of maintaining salt purity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High-throughput screening tools facilitate calculation of a combined exposure-bioactivity index for chemicals with endocrine activity

High-throughput and computational tools provide a new opportunity to calculate combined bioactivity of exposure to diverse chemicals acting through a common mechanism. We used high throughput in vitro bioactivity data and exposure predictions from the U.S. EPA’s Toxicity and Exposure Forecaster (ToxCast and ExpoCast) to estimate combined estrogen receptor (ER) agonist activity of non-pharmaceutical chemical exposures for the general U.S. population. High-throughput toxicokinetic (HTTK) data provide conversion factors that relate bioactive concentrations measured in vitro (µM), to predicted population geometric mean exposure rates (mg/kg/day). These data were available for 22 chemicals with ER agonist activity and were estimated for other ER bioactive chemicals based on the geometric mean of HTTK values across chemicals. For each chemical, ER bioactivity across ToxCast assays was compared to predicted population geometric mean exposure at different levels of in vitro potency and model certainty. Dose additivity was assumed in calculating a Combined Exposure-Bioactivity Index (CEBI), the sum of exposure/bioactivity ratios. Combined estrogen bioactivity was also calculated in terms of the percent maximum bioactivity of chemical mixtures in human plasma using a concentration-addition model. Estimated CEBIs vary greatly depending on assumptions used for exposure and bioactivity. In general, CEBI values were <1 when using median of the estimated general population chemical intake rates, while CEBI were ≥1 when using the upper 95th confidence bound for those same intake rates for all chemicals. Concentration-addition model predictions of mixture bioactivity yield comparable results. Based on current in vitro bioactivity data, HTTK methods, and exposure models, combined exposure scenarios sufficient to influence estrogen bioactivity in the general population cannot be ruled out. Future improvements in screening methods and computational models could reduce uncertainty and better inform the potential combined effects of estrogenic chemicals.

54 ENVIRONMENTAL SCIENCES↗

Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets

The SARS-CoV2 pandemic has highlighted the importance of efficient and effective methods for identification of therapeutic drugs, and in particular has laid bare the need for methods that allow exploration of the full diversity of synthesizable small molecules. While classical high-throughput screening methods may consider up to millions of molecules, virtual screening methods hold the promise of enabling appraisal of billions of candidate molecules, thus expanding the search space while concurrently reducing costs and speeding discovery. Here, we describe a new screening pipeline, called drugsniffer, that is capable of rapidly exploring drug candidates from a library of billions of molecules, and is designed to support distributed computation on cluster and cloud resources. As an example of performance, our pipeline required ~40,000 total compute hours to screen for potential drugs targeting three SARS-CoV2 proteins among a library of ~3.7 billion candidate molecules.

59 BASIC BIOLOGICAL SCIENCES↗

Antifouling Properties and Release of Dissolved Copper of Cold Spray Cu/Cu{sub 2}O Coatings for Ships and Steel Structures in Marine Environment

At the submarine screen doors of ships, the flow of water was fast and organic coatings were easy to peel off. To solve the problems of biofouling, the Cu/Cu{sub 2}O coatings were prepared by cold spray technology. In this paper, the release mechanism of effective antifouling components of the coatings was studied by micro-domain electrochemical potential scanning technique. Cuprous oxide in the coatings and the surrounding copper constituted micro-cells which accelerated the local electrochemical dissolution of copper. Cuprous oxide acted as the cathode, and the surrounding copper acted as the anode. Meanwhile, under the action of current, chloride ions were transferred from cathode to the anode and promoted local electrochemical dissolution of copper. Experiments show that the higher the Cu{sub 2}O content in the coatings, the greater the release rate of dissolved copper and inhibitory effect on diatoms. In the environments varied in dissolved oxygen, salinity, temperature and flow rate, the coatings maintained sufficient release rate of dissolved copper, unless the salinity was very low. Most of the dissolved copper was provided by the electrochemical dissolution process of copper. Whether in the indoor test or marine environment experiments, 30% Cu{sub 2}O coatings show the best performance. After insulating layer was sprayed, the effect of antifouling was improved evidently and the coatings were applied to the submarine screen doors of ships.

36 MATERIALS SCIENCE↗

Virtual space and 2-dimensional effects in perspective displays

When interpreting three dimensional spatial relationships presented on a two dimensional display surface, the viewer is required to mentally reconstruct the original information. This reconstruction is influenced by both the perspective geometry of the displayed image and the viewer's eye position relative to the display. In a study which manipulated these variables, subjects judged the azimuth direction of a target object relative to a reference object fixed in the center of a perspective display. The results support a previously developed model which predicted that the azimuth judgement error would be a sinusoidal function of stimulus azimuth. The amplitude of this function was correctly predicted to be systematically modulated by both the perspective geometry of the image and the viewer's eye position relative to the screen. Interaction of the two components of the model, the virtual space effect and the 3D-to-2D projection effect, predicted the relative amplitudes of the sinusoidal azimuth error functions for the various conditions of the experiment. Mean azimuth judgements in some directions differed by as much as 25 degrees as a result of different combinations of eye position and image geometry. The results illustrate the need to consider the effects of perspective geometry when designing spatial information instruments, and show the model to be a reliable predictor of average performance.

Mcgreevy, M. W.↗

Optical Property Enhancement and Durability Evaluation of Heat Receiver Aperture Shield Materials

Under the Solar Dynamic Flight Demonstration (SDFD) program, NASA Lewis Research Center worked with AlliedSignal Aerospace, the heat receiver contractor, on the development, characterization and durability testing of refractory metals to obtain appropriate optical and thermal properties for the SDFD heat receiver aperture shield. Molybdenum and tungsten foils were grit-blasted using silicon carbide or alumina grit under various grit-blasting conditions for optical property enhancement. Black rhenium coated tungsten foil was also evaluated. Tungsten, black rhenium-coated tungsten, and grit-blasted tungsten screens of various mesh sizes were placed over the pristine and grit-blasted foils for optical property characterization. Grit-blasting was found to be effective in decreasing the specular reflectance and the absorptance/emittance ratio of the refractory foils. The placement of a screen further enhanced these optical properties, with a grit-blasted screen over a grit-blasted foil producing the best results. Based on the optical property enhancement results, samples were tested for atomic oxygen and vacuum heat treatment durability. Grit-blasted (Al2O3 grit) 2 mil tungsten foil was chosen for the exterior layer of the SDFD heat receiver aperture shield. A 0.007 in. wire diameter, 20 x 20 mesh tungsten screen was chosen to cover the tungsten foil. Based on these test results, a heat receiver aperture shield test unit has been built with the screen covered grit-blast tungsten foil exterior layers. The aperture shield was tested and verified the thermal and structural durability of the outer foil layers during an off-pointing period.

deGroh, Kim K.↗

The effect of free-stream turbulence on heat transfer from a flat plate

Turbulence was generated by using screens, and the turbulence percentage was measured by a hot-wire anemometer both in the boundary layer and the free stream. The local heat-transfer coefficient was measured at 12 locations along the plate for the cases of various turbulence levels. The transition Reynolds number from laminar to turbulent flow decreases as the main-stream turbulence level increases. In the range of laminar heat transfer the effect of turbulence in the main flow was not great, but in the range of turbulent heat transfer the heat-transfer coefficient increases according to the increase of turbulence.

HEAT TRANSFER, AERODYNAMIC↗

Robust Duplication with Comparison Methods in Microcontrollers

Commercial microprocessors could be useful computational platforms in space systems, as long as the risk is bound. Many spacecraft are computationally constrained because all of the computation is done on a single radiation-hardened microprocessor. It is possible that a commercial microprocessor could be used for configuration, monitoring and background tasks that are not mission critical. Most commercial microprocessors are affected by radiation, including single-event effects (SEEs) that could be destructive to the component or corrupt the data. Part screening can help designers avoid components with destructive failure modes, and mitigation can suppress data corruption. We have been experimenting with a method for masking radiation-induced faults through the software executing on the microprocessor. While triple-modular redundancy (TMR) techniques are very effective at masking faults in software, the increased amount of execution time to complete the computation is not desirable. Here in this article we present a technique for combining duplication with compare (DWC) with TMR that decreases observable errors by as much as 145 times with only a 2.35 time decrease in performance.

97 MATHEMATICS AND COMPUTING↗

On the relation between SMMR 37-GHz polarization difference and the rainfall over Africa and Australia

A major difficulty in interpreting coarse resolution satellite data in terms of land surface characteristics is unavailability of spatially and temporally representative ground observations. Under certain conditions rainfall has been found to provide a proxy measure for surface characteristics, and thus a relation between satellite observations and rainfall might provide an indirect approach for relating satellite data to these characteristics. Relationship between rainfall over Africa and Australia and 7-year average (1979-1985) polarization difference (PD) at 37 GHz from scanning multichannel microwave radiometer (SMMR) on board the Nimbus-7 satellite is studied in this paper. Quantitative methods have been used to screen (accept or reject) PD data considering antenna pattern, geolocation uncertainty, water contamination, surface roughness, and adverse effect of drought on the relation between rainfall and surface characteristics. The rainfall data used in the present analysis are climatologic averages and also 1979-1985 averages, and no screening has been applied to this data. The PD data has been screened considering only the location of rainfall stations, without any regard to rainfall amounts. The present analysis confirms a non-linear relation between rainfall and PD published previously.

Choudhury, Bhaskar J.↗

Defined PEG smears as an alternative approach to enhance the search for crystallization conditions and crystal-quality improvement in reduced screens

An alternative strategy for PEG sampling is suggested through the use of four newly defined PEG smears to enhance chemical space in reduced screens with a benefit towards protein crystallization. The quest for an optimal limited set of effective crystallization conditions remains a challenge in macromolecular crystallography, an issue that is complicated by the large number of chemicals which have been deemed to be suitable for promoting crystal growth. The lack of rational approaches towards the selection of successful chemical space and representative combinations has led to significant overlapping conditions, which are currently present in a multitude of commercially available crystallization screens. Here, an alternative approach to the sampling of widely used PEG precipitants is suggested through the use of PEG smears, which are mixtures of different PEGs with a requirement of either neutral or cooperatively positive effects of each component on crystal growth. Four newly defined smears were classified by molecular-weight groups and enabled the preservation of specific properties related to different polymer sizes. These smears not only allowed a wide coverage of properties of these polymers, but also reduced PEG variables, enabling greater sampling of other parameters such as buffers and additives. The efficiency of the smear-based screens was evaluated on more than 220 diverse recombinant human proteins, which overall revealed a good initial crystallization success rate of nearly 50%. In addition, in several cases successful crystallizations were only obtained using PEG smears, while various commercial screens failed to yield crystals. The defined smears therefore offer an alternative approach towards PEG sampling, which will benefit the design of crystallization screens sampling a wide chemical space of this key precipitant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effect of Modifications to Induction System on Altitude Performance of V-1710-93 Engine III : Use of Parabolic Rotating Guide Vanes and NACA Designed Auxiliary-stage Inlet Elbow and Interstage Duct

Bench runs of a modified V-1710-93 engine equipped with a two-stage supercharger, interstage carburetor, aftercooler assembly, and backfire screens have been made at a simulated altitude of 29,000 feet to determine the effect of several induction-system modifications on the engine and supercharger performance. The standard guide vanes on the auxiliary- and engine-stage superchargers were replaced by rotating guide vanes with a parabolic blade profile. The auxiliary-stage inlet elbow and interstage duct were replaced with new units of NACA design. These modifications were made one at a time and data were obtained after each change to determine the effect of each modification. All runs were made at a constant engine speed of 3000 rpm at a simulated altitude of 29,000 feet and all changes in engine power were made by varying the speed of the auxiliary-stage supercharger.

Standahar, Ray M↗

Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina

Abstract Structure‐based virtual high‐throughput screening involves docking chemical libraries to targets of interest. A parameter pertinent to the accuracy of the resulting pose is the root mean square deviation (RMSD) from a known crystallographic structure, i. e., the ‘docking power’. Here, using a popular algorithm, Autodock Vina, as a model program, we evaluate the effects of varying two common docking parameters: the box size (the size of docking search space) and the exhaustiveness of the global search (the number of independent runs starting from random ligand conformations) on the RMSD from the PDBbind v2017 refined dataset of experimental protein‐ligand complexes. Although it is clear that exhaustiveness is an important parameter, there is wide variation in the values used, with variation between 1 and >100. We, therefore, evaluated a combination of cubic boxes of different sizes and five exhaustiveness values (1, 8, 25, 50, 75, 100) within the range of those commonly adopted. The results show that the default exhaustiveness value of 8 performs well overall for most box sizes. In contrast, for all box sizes, but particularly for large boxes, an exhaustiveness value of 1 led to significantly higher median RMSD (mRMSD) values. The docking power was slightly improved with an exhaustiveness of 25, but the mRMSD changes little with values higher than 25. Therefore, although low exhaustiveness is computationally faster, the results are more likely to be far from reality, and, conversely, values >25 led to little improvement at the expense of computational resources. Overall, we recommend users to use at least the default exhaustiveness value of 8 for virtual screening calculations.

Agarwal, Rupesh↗

Studies of photoconductivity and field effect transistor behavior in examining drift mobility, surface depletion, and transient effects in Si-doped GaN nanowires in vacuum and air

Variable intensity photoconductivity (PC) performed under vacuum at 325 nm was used to estimate drift mobility ({mu}) and density ({sigma}{sub s}) of negative surface charge for c-axis oriented Si-doped GaN nanowires (NWs). In this approach, we assumed that {sigma}{sub s} was responsible for the equilibrium surface band bending ( Empty-Set ) and surface depletion in the absence of illumination. The NWs were grown by molecular beam epitaxy to a length of approximately 10 {mu}m and exhibited negligible taper. The free carrier concentration (N) was separately measured using Raman scattering which yielded N = (2.5 {+-} 0.3) Multiplication-Sign 10{sup 17} cm{sup -3} for the growth batch studied under 325 nm excitation. Saturation of the PC was interpreted as a flatband condition whereby Empty-Set was eliminated via the injection of photogenerated holes. Measurements of dark and saturated photocurrents, N, NW dimensions, and dimensional uncertainties, were used as input to a temperature-dependent cylindrical Poisson equation based model, yielding {sigma}{sub s} in the range of (3.5 to 7.5) Multiplication-Sign 10{sup 11} cm{sup -2} and {mu} in the range of (850 to 2100) cm{sup 2}/(V s) across the (75 to 194) nm span of individual NW diameters examined. Data illustrating the spectral dependence and polarization dependence of the PC are also presented. Back-gating these devices, and devices from other growth batches, as field effect transistors (FETs) was found to not be a reliable means to estimate transport parameters (e.g., {mu} and {sigma}{sub s}) due to long-term current drift. The current drift was ascribed to screening of the FET back gate by injected positive charge. We describe how these gate charging effects can be exploited as a means to hasten the otherwise long recovery time of NW devices used as photoconductive detectors. Additionally, we present data illustrating comparative drift effects under vacuum, room air, and dry air for both back-gated NW FETs and top-gated NW MESFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Well Design, Operation and Maintenance and Proactive Rehabilitation to Optimize Remediation Well Performance - 18605

Optimizing performance of extraction, injection and monitoring wells, which are integral components of groundwater remediation systems, result in lower life cycle costs and a higher probability of meeting project objectives. These wells provide the means to extract contaminated groundwater, inject reagents, treated water and clean water to create groundwater reaction/flushing zones, and to provide groundwater level, contaminant concentration and geochemical data. Initial costs associated with well installation and associated pipelines and treatment systems are significant project expenditures related to site remediation. However, the life cycle costs for wells are dominated by the long-term operation and maintenance (O and M) expenditures. Remediation wells are particularly susceptible to various types of fouling that impact well performance and, therefore, drive up operating costs. Simply defined, fouling is the result of any biological, geochemical or physical process that negatively impacts the intended performance of a remediation well. Fouling decreases well performance by effectively reducing hydraulic communication between the well and the surrounding formation. Oftentimes this occurs via clogging screens and/or gravel pack/formation pore space by bacterial or chemical byproducts and gases, which can lead to corrosion of metal components and spreading fouling deposits to pipelines and surface treatment systems. Ultimately, this results in reduced hydraulic performance in extraction and injection wells and result in erroneous water level and chemical parameter concentration measurements in monitoring wells. Remediation well fouling cannot be eliminated, and natural fouling processes are exacerbated by the installation and operation of remedial systems. Steps required to extend the life of remediation wells and to lower life cycle costs are discussed in this paper in order to establish the required approach to effective system management. These optimization approaches have been developed through years of operation and maintenance of complex large-scale plume remediation systems utilizing a variety of subsurface in-situ and ex-situ technologies. Remediation well performance can be improved by: - careful site characterization, - appropriate well design, - proper well installation and development, - thoughtful and adaptable operation and maintenance, - well performance maintenance tracking and, - proactive well rehabilitation. Clear understanding of the site hydro-stratigraphy and geochemical settings places constraints on the compatibility of well materials and the configurations of well screens. Proper well design, including collection and analysis (sieve/grain-size) of screen zone formation samples, assures that wells can be optimally installed, developed and redeveloped during well rehabilitation. Design considerations should include proper sizing of filter packs and well screens, casing/screen diameter, well material selection/compatibility, expected life/use, and well head configuration to allow for future access. Applying appropriate and effective well installation and development methods are of paramount importance and rely on a good understanding of site characteristics (e.g., geologic setting) as well as local drilling company expertise and experience. Different approaches to operation and maintenance can greatly affect the degree of fouling, these include limiting reagent concentrations, maintaining submerged well screens and filtering injection water to prevent the introduction of fouling enhancing constituents. Tracking well performance by monitoring changes in system operation and metrics such as specific capacity or injectivity for extraction and injection wells, respectively, or turbidity and chemical analyses for monitoring wells is key to identifying well maintenance issues early when well rehabilitation can be most effective. Proactive well rehabilitation can include mechanical brushing, surging and jetting, chemical treatment or other specialized approaches; however, the approach needs to be based on a site-specific understanding of the predominant fouling mechanisms. Collection and analyses of fouling deposits can provide guidance for selection of rehabilitation methods and chemicals that will be most effective. Application of these approaches have led to extended operational life for reagent injection wells, which can foul quickly, from months to years. Additionally, proper maintenance will often lead to increased and extended productivity of the well. For extraction wells, this translates to a higher sustainable yield, which means shorter cleanup times. Similarly, for injection wells, proper maintenance allows for the introduction of a greater volume of reagents over a shorter period, thus, shorter cleanup times that reduce overall project costs. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Machine Learning on a Robotic Platform for the Design of Polymer–Protein Hybrids

Polymer–protein hybrids are intriguing materials that can bolster protein stability in non-native environments, thereby enhancing their utility in diverse medicinal, commercial, and industrial applications. One stabilization strategy involves designing synthetic random copolymers with compositions attuned to the protein surface, but rational design is complicated by the vast chemical and composition space. Here, a strategy is reported to design protein-stabilizing copolymers based on active machine learning, facilitated by automated material synthesis and characterization platforms. The versatility and robustness of the approach is demonstrated by the successful identification of copolymers that preserve, or even enhance, the activity of three chemically distinct enzymes following exposure to thermal denaturing conditions. Although systematic screening results in mixed success, active learning appropriately identifies unique and effective copolymer chemistries for the stabilization of each enzyme. Overall, this work broadens the capabilities to design fit-for-purpose synthetic copolymers that promote or otherwise manipulate protein activity, with extensions toward the design of robust polymer–protein hybrid materials.

36 MATERIALS SCIENCE↗

Rhizobacteria Mediate the Phytotoxicity of a Range of Biorefinery‐Relevant Compounds

Abstract Advances in engineering biology have expanded the list of renewable compounds that can be produced at scale via biological routes from plant biomass. In most cases, these chemical products have not been evaluated for effects on biological systems, defined in the present study as bioactivity, that may be relevant to their manufacture. For sustainable chemical and fuel production, the industry needs to transition from fossil to renewable carbon sources, resulting in unprecedented expansion in the production and environmental distribution of chemicals used in biomanufacturing. Further, although some chemicals have been assessed for mammalian toxicity, environmental and agricultural hazards are largely unknown. We assessed 6 compounds that are representative of the emerging biofuel and bioproduct manufacturing process for their effect on model plants ( Arabidopsis thaliana , Sorghum bicolor ) and show that several alter plant seedling physiology at submillimolar concentrations. However, these responses change in the presence of individual bacterial species from the A. thaliana root microbiome. We identified 2 individual microbes that change the effect of chemical treatment on root architecture and a pooled microbial community with different effects relative to its constituents individually. The present study indicates that screening industrial chemicals for bioactivity on model organisms in the presence of their microbiomes is important for biologically and ecologically relevant risk analyses. Environ Toxicol Chem 2019;38:1911–1922. © 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC.

09 BIOMASS FUELS↗

Systematic and rapid screening for the redox shuttle inhibitors in lithium-sulfur batteries

High performance liquid chromatography (HPLC) can be used to systematically and rapidly screen the potential additives for the inhibition of the polysulfide shuttle effect in a Li-S battery. The method is proven effective by investigating the 18 compounds which were reported in the literature as redox shuttle inhibitors for Li-S batteries. The change of the polysulfide ions from being exposed to 18 different redox shuttle inhibition additives was qualitatively and quantitatively determined. The changes of polysulfide species and elemental sulfur were successfully used to study the inhibition effect of the additives in Li-S batteries. It was confirmed that nitrate salts under the same concentration showed the best inhibition effect for the polysulfide shuttle reaction. However even in the electrolyte with nitrate additives, the shuttle reactions between Li metal and polysulfides (and elemental sulfur) are still notable, and thus the search for a better polysulfide shuttle inhibitor is ongoing and critical for improving the electrochemical performance of Li-S batteries.

25 ENERGY STORAGE↗

High throughput phenotyping to accelerate crop breeding and monitoring of diseases in the field

Effective implementation of technology that facilitates accurate and high-throughput screening of thousands of field-grown lines is critical for accelerating crop improvement and breeding strategies for higher yield and disease tolerance. Progress in the development of field-based high throughput phenotyping methods has advanced considerably in the last 10 years through technological progress in sensor development and high-performance computing. In this paper, we review recent advances in high throughput field phenotyping technologies designed to inform the genetics of quantitative traits, including crop yield and disease tolerance. Successful application of phenotyping platforms to advance crop breeding and identify and monitor disease requires: (1) high resolution of imaging and environmental sensors; (2) quality data products that facilitate computer vision, machine learning and GIS; (3) capacity infrastructure for data management and analysis; and (4) automated environmental data collection. Finally, accelerated breeding for agriculturally relevant crop traits is key to the development of improved varieties and is critically dependent on high-resolution, high-throughput field-scale phenotyping technologies that can efficiently discriminate better performing lines within a larger population and across multiple environments.

09 BIOMASS FUELS↗