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At least 577 records · Page 32

Determination of Stress-Rupture Parameters for Four Heat-Resisting Alloys

Stress-rupture data for four heat-resisting alloys are analyzed according to equations of the theory of rate processes. A method for determining the four parameters of structure and composition is demonstrated and the four parameters are determined for each of the alloys: forged S816, cast S816, cast S590, and cast Vitallium. It is concluded that parameters can be determined for an alloy provided sufficient reliable experimental data are available.

Lidman, William G.↗

The Main Pillar: Assessment of Space Weather Observational Asset Performance Supporting Nowcasting, Forecasting and Research to Operations

Space weather forecasting critically depends upon availability of timely and reliable observational data. It is therefore particularly important to understand how existing and newly planned observational assets perform during periods of severe space weather. Extreme space weather creates challenging conditions under which instrumentation and spacecraft may be impeded or in which parameters reach values that are outside the nominal observational range. This paper analyzes existing and upcoming observational capabilities for forecasting, and discusses how the findings may impact space weather research and its transition to operations. A single limitation to the assessment is lack of information provided to us on radiation monitor performance, which caused us not to fully assess (i.e., not assess short term) radiation storm forecasting. The assessment finds that at least two widely spaced coronagraphs including L4 would provide reliability for Earth-bound CMEs. Furthermore, all magnetic field measurements assessed fully meet requirements. However, with current or even with near term new assets in place, in the worst-case scenario there could be a near-complete lack of key near-real-time solar wind plasma data of severe disturbances heading toward and impacting Earth's magnetosphere. Models that attempt to simulate the effects of these disturbances in near real time or with archival data require solar wind plasma observations as input. Moreover, the study finds that near-future observational assets will be less capable of advancing the understanding of extreme geomagnetic disturbances at Earth, which might make the resulting space weather models unsuitable for transition to operations.

Extreme events↗

NASA's Solar System Treks: Online Portals for Planetary Mapping and Modeling

NASA's Solar System Treks are a suite of web-based of lunar and planetary mapping and modeling portals providing interactive visualization and analysis tools enabling mission planners, planetary scientists, students, and the general public to access mapped lunar data products from past and current missions for the Moon, Mars, Vesta, and more. New portals for additional planetary bodies are being planned. This presentation will recap significant enhancements to these toolsets during the past year and look ahead to future features and releases. Moon Trek is a new portal replacing its predecessor, the Lunar Mapping and Modeling Portal (LMMP), that significantly upgrades and builds upon the capabilities of LMMP. It features greatly improved navigation, 3D visualization, fly-overs, performance, and reliability. Additional data products and tools continue to be added. These include both generalized products as well as polar data products specifically targeting potential sites for NASA's Resource Prospector mission as well as for missions being planned by NASA's international partners. The latest release of Mars Trek includes new tools and data products requested by NASA's Planetary Science Division to support site selection and analysis for Mars Human Landing Exploration Zone Sites. Also being given very high priority by NASA Headquarters is Mars Trek's use as a means to directly involve the public in upcoming missions, letting them explore the areas the agency is focusing upon, understand what makes these sites so fascinating, follow the selection process, and get caught up in the excitement of exploring Mars. Phobos Trek, the latest effort in the Solar System Treks suite, is being developed in coordination with the International Phobos/Deimos Landing Site Working Group, with landing site selection and analysis for JAXA's MMX (Martian Moons eXploration) mission as a primary driver.

Day, Brian↗

Error protection capability of space shuttle data bus designs

Error protection assurance in the reliability of digital data communications is discussed. The need for error protection on the space shuttle data bus system has been recognized and specified as a hardware requirement. The error protection techniques of particular concern are those designed into the Shuttle Main Engine Interface (MEI) and the Orbiter Multiplex Interface Adapter (MIA). The techniques and circuit design details proposed for these hardware are analyzed in this report to determine their error protection capability. The capability is calculated in terms of the probability of an undetected word error. Calculated results are reported for a noise environment that ranges from the nominal noise level stated in the hardware specifications to burst levels which may occur in extreme or anomalous conditions.

Proch, G. E.↗

Machine-Learning-Based Predictive Modeling of Glass Transition Temperatures: A Case of Polyhydroxyalkanoate Homopolymers and Copolymers

Polyhydroxyalkanoate-based polymers—being ecofriendly, biosynthesizable, and economically viable and possessing a broad range of tunable properties—are currently being actively pursued as promising alternatives for petroleum-based plastics. The vast chemical complexity accessible within this class of polymers gives rise to challenges in the rational discovery of novel polymer chemistries for specific applications. Here, the burgeoning field of polymer informatics addresses this challenge via providing tools and strategies for accelerated property prediction and materials design via surrogate machine-learning models built on reliable past data. In this contribution, we use glass transition temperature T g as an example target property to demonstrate promise of the data-enabled route to accelerated learning of accurate structure–property mappings in PHA-based polymers. Our analysis uses a data set of experimentally measured T g values, polymer molecular weights, and a polydispersity index for PHA-based homo- and copolymers that was carefully assembled from the literature. A fingerprinting scheme that captures key properties based on topology, shape, and charge/polarity of specific chemical units or motifs forming the polymer backbone was devised to numerically represent the polymers. A validated statistical learning model is then developed to allow for a mapping of the polymer fingerprints onto the property space in a physically meaningful and reliable manner. Once developed, the model can not only rapidly predict the property of new PHA polymers but also provide uncertainties underlying the predictions. The model is further combined with an evolutionary-algorithm-based search strategy to efficiently identify multicomponent polymer compositions with a prespecified T g . While the present contribution is focused specifically on T g , the surrogate model development approach put forward here is general and can, in principle, be extended to a range of other properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Performance Comparison of Wireless Sensor Network Standard Protocols in an Aerospace Environment: ISA100.11a and ZigBee

Wireless Sensor Networks (WSNs) can provide a substantial benefit in spacecraft systems, reducing launch weight and providing unprecedented flexibility by allowing instrumentation capabilities to grow and change over time. Achieving data transport reliability on par with that of wired systems, however, can prove extremely challenging in practice. Fortunately, much progress has been made in developing standard WSN radio protocols for applications from non-critical home automation to mission-critical industrial process control. The relative performances of candidate protocols must be compared in representative aerospace environments, however, to determine their suitability for spaceflight applications. In this paper, we will present the results of a rigorous laboratory analysis of the performance of two standards-based, low power, low data rate WSN protocols: ZigBee Pro and ISA100.11a. Both are based on IEEE 802.15.4 and augment that standard's specifications to build complete, multi-hop networking stacks. ZigBee Pro targets primarily the home and office automation markets, providing an ad-hoc protocol that is computationally lightweight and easy to implement in inexpensive system-on-a-chip components. As a result of this simplicity, however, ZigBee Pro can be susceptible to radio frequency (RF) interference. ISA100.11a, on the other hand, targets the industrial process control market, providing a robust, centrally-managed protocol capable of tolerating a significant amount of RF interference. To achieve these gains, a coordinated channel hopping mechanism is employed, which entails a greater computational complexity than ZigBee and requires more sophisticated and costly hardware. To guide future aerospace deployments, we must understand how well these standards relatively perform in analog environments under expected operating conditions. Specifically, we are interested in evaluating goodput -- application level throughput -- in a representative crewed environment in the presence of varying levels of 802.11g Wi-Fi traffic. To do so, we use the NASA Johnson Space Center Wireless Habitat Testbed (WHT), a metallic, habitation-sized module designed for co-existence testing of wireless systems. In its quiescent state, the sealed WHT provides an RF-quiet environment to which we can selectively add interfering systems; it also provides a realistic level of multi-path self-interference for systems under investigation. In our test, we deploy two representative five node networks, configured in a star topology with all nodes reporting directly to a WSN gateway. Each ZigBee network WSN node is built using a Texas Instruments (TI) CC2530 system-on-a-chip radio running TI's ZigBee Pro Z-stack. Each ISA100.11a network node is built using a Nivis VersaNode 210 system-on-a-chip radio. In both cases, radios interface with TI MSP430-F5438 microcontroller implementing a common test application. Interference is provided by a D-link 802.11g Wi-Fi router transporting traffic generated using the Iperf network testing tool. For the single-channel ZigBee network, effects of both direct and indirect Wi-Fi interference are evaluated. For the channel-hopping ISA100.11a network, effects of interference from multiple Wi-Fi routers configured in non-overlapping 802.11g channels are evaluated. Our results show that, in general, the more lightweight ZigBee network performs well at low interference levels, but performance degrades as interference increases. Conversely, the more complex and costly ISA100.11a network continues to perform well as Wi-Fi interference levels increase.

Wagner, Raymond S.↗

Critical mineral source potential from oil & gas produced waters in the United States

The volume of produced water, a by-product of oil & gas operations and other energy processes, has been growing across the United States (U.S.) along with the need to manage or recycle this wastewater. Produced water contains many naturally occurring elements of varying concentrations, including critical minerals which are essential to the clean energy transition. However, the current understanding of critical mineral concentrations in produced water and the associated volumes across the U.S. is limited. This study has assessed available databases and literature to gain insight into the presence and concentration of five high priority critical minerals, namely cobalt, lithium, magnesium, manganese, and nickel. The U.S. Geological Survey's National Produced Waters Geochemical Database was the main data source used for determining average critical mineral concentrations in produced water from the major oil and gas reservoirs in the U.S. The volumes of produced water for these major reservoirs were coupled with these concentrations to provide insights into where critical minerals are likely to have high abundance and therefore more recovery options. The analysis indicated the highest recovery potential for lithium and magnesium from produced water in the Permian basin and the Marcellus shale region. However, these assessments should be considered conservative due to the limited availability of reliable concentration data. Finally, it is expected more critical mineral recovery options could emerge with comprehensive characterization data from more recent and representative sources of produced water.

54 ENVIRONMENTAL SCIENCES↗

A combined experimental and computational analysis of failure mechanisms in open-hole cross-ply laminates under flexural loading

In this work, integrated experimental tests and computational modeling are proposed to investigate the failure mechanisms of open-hole cross-ply carbon fiber reinforced polymer (CFRP) laminated composites. In particular, we propose two effective methods, which include width-tapered double cantilever beam (WTDCB) and fixed-ratio mixed-mode end load split (FRMMELS) tests, to obtain the experimental data more reliably. We then calibrate the traction-separation laws of cohesive zone model (CZM) used among laminas of the composites by leveraging these two methods. The experimental results of fracture energy, i.e. G Ic and G Tc , obtained from WTDCB and FRMMELS tests are generally insensitive to the crack length thus requiring no effort to accurately measure the crack tip. Moreover, FRMMELS sample contains a fixed mixed-mode ratio of G IIc /G Tc depending on the width taper ratio. Examining comparisons between experimental results of FRMMELS tests and failure surface of B–K failure criterion predicted from a curve fitting, good agreement between the predictions and experimental data has been found, indicating that FRMMELS tests are an effective method to determine mixed-mode fracture criterion. In addition, a coupled experimental-computational modeling of WTDCB, edge notched flexure, and FRMMELS tests are adopted to calibrate and validate the interfacial strengths. Finally, failure mechanisms of open-hole cross-ply CFRP laminates under flexural loading have been studied systematically using experimental and multi-scale computational analyses based on the developed CZM model. The initiation and propagation of delamination, the failure of laminated layers as well as load-displacement curves predicted from computational analyses are in good agreement with what we have observed experimentally.

36 MATERIALS SCIENCE↗

SCARE: A post-processor program to MSC/NASTRAN for the reliability analysis of structural ceramic components

A computer program was developed for calculating the statistical fast fracture reliability and failure probability of ceramic components. The program includes the two-parameter Weibull material fracture strength distribution model, using the principle of independent action for polyaxial stress states and Batdorf's shear-sensitive as well as shear-insensitive crack theories, all for volume distributed flaws in macroscopically isotropic solids. Both penny-shaped cracks and Griffith cracks are included in the Batdorf shear-sensitive crack response calculations, using Griffith's maximum tensile stress or critical coplanar strain energy release rate criteria to predict mixed mode fracture. Weibull material parameters can also be calculated from modulus of rupture bar tests, using the least squares method with known specimen geometry and fracture data. The reliability prediction analysis uses MSC/NASTRAN stress, temperature and volume output, obtained from the use of three-dimensional, quadratic, isoparametric, or axisymmetric finite elements. The statistical fast fracture theories employed, along with selected input and output formats and options, are summarized. An example problem to demonstrate various features of the program is included.

Gyekenyesi, J. P.↗

SCARE - A postprocessor program to MSC/NASTRAN for reliability analysis of structural ceramic components

A computer program was developed for calculating the statistical fast fracture reliability and failure probability of ceramic components. The program includes the two-parameter Weibull material fracture strength distribution model, using the principle of independent action for polyaxial stress states and Batdorf's shear-sensitive as well as shear-insensitive crack theories, all for volume distributed flaws in macroscopically isotropic solids. Both penny-shaped cracks and Griffith cracks are included in the Batdorf shear-sensitive crack response calculations, using Griffith's maximum tensile stress or critical coplanar strain energy release rate criteria to predict mixed mode fracture. Weibull material parameters can also be calculated from modulus of rupture bar tests, using the least squares method with known specimen geometry and fracture data. The reliability prediction analysis uses MSC/NASTRAN stress, temperature and volume output, obtained from the use of three-dimensional, quadratic, isoparametric, or axisymmetric finite elements. The statistical fast fracture theories employed, along with selected input and output formats and options, are summarized. An example problem to demonstrate various features of the program is included.

Gyekenyesi, J. P.↗

Analysis of Leaf Area Index and Fraction of PAR Absorbed by Vegetation Products from the Terra MODIS Sensor: 2000-2005

The analysis of two years of Collection 3 and five years of Collection 4 Terra Moderate Resolution Imaging Spectroradiometer (MODIS) Leaf Area Index (LAI) and Fraction of Photosynthetically Active Radiation (FPAR) data sets is presented in this article with the goal of understanding product quality with respect to version (Collection 3 versus 4), algorithm (main versus backup), snow (snow-free versus snow on the ground), and cloud (cloud-free versus cloudy) conditions. Retrievals from the main radiative transfer algorithm increased from 55% in Collection 3 to 67% in Collection 4 due to algorithm refinements and improved inputs. Anomalously high LAI/FPAR values observed in Collection 3 product in some vegetation types were corrected in Collection 4. The problem of reflectance saturation and too few main algorithm retrievals in broadleaf forests persisted in Collection 4. The spurious seasonality in needleleaf LAI/FPAR fields was traced to fewer reliable input data and retrievals during the boreal winter period. About 97% of the snow covered pixels were processed by the backup Normalized Difference Vegetation Index-based algorithm. Similarly, a majority of retrievals under cloudy conditions were obtained from the backup algorithm. For these reasons, the users are advised to consult the quality flags accompanying the LAI and FPAR product.

Yang, Wenze↗

ARCSTONE: Calibration of Lunar Spectral Reflectance from Space

Detecting and improving the scientific understanding of global trends in complex Earth systems, such as climate, increasingly depends on assimilating datasets from multiple instruments and platforms over decadal timescales. Calibration accuracy, stability, and inter-consistency among different instruments are key to developing reliable composite data records from sensors in low Earth and geostationary orbits, but achieving sufficiently low uncertainties for these performance metrics poses a significant challenge. Space-borne instruments commonly carry on-board references for calibration at various wavelengths, but these increase mass and mission complexity, and are subject to degradation in the space environment. The Moon can be considered a natural solar diffuser which can be observed as a calibration target by most spaceborne Earth-observing instruments. Since the lunar surface reflectance is effectively time-invariant, establishing the Moon as a high-accuracy calibration reference enables broad inter-calibration opportunities even between temporally non-overlapping instruments and provides an exo-atmospheric absolute radiometric standard. The ARCSTONE mission goal is to establish the Moon as a reliable reference for high-accuracy on-orbit calibration in the visible and near-infrared spectral region. The ARCSTONE instrument is a compact spectrometer, which will be packaged on a CubeSat intended for low Earth orbit. It will measure the lunar spectral reflectance with accuracy < 0.5% (k=1), sufficient to establish an SI-traceable absolute lunar calibration standard when referenced to the spectral solar irradiance across the 350 to 2300 nm spectral range. This lunar reference will help to enable high-accuracy absolute calibration and inter-calibration of past, current, and future Earth-observing sensors, meteorological imagers, and long-term climate monitoring satellite systems. The ARCSTONE team will present the development status of a full-spectral-range (FSR) instrument, the intended approach to calibration and characterization, and the planned path toward mission implementation.

calibration↗

ARCSTONE: Calibration of Lunar Spectral Reflectance from Space

Detecting and improving the scientific understanding of global trends in complex Earth systems, such as climate, increasingly depends on assimilating datasets from multiple instruments and platforms over decadal timescales. Calibration accuracy, stability, and inter-consistency among different instruments are key to developing reliable composite data records from sensors in low Earth and geostationary orbits, but achieving sufficiently low uncertainties for these performance metrics poses a significant challenge. Space-borne instruments commonly carry on-board references for calibration at various wavelengths, but these increase mass and mission complexity, and are subject to degradation in the space environment. The Moon can be considered a natural solar diffuser which can be observed as a calibration target by most spaceborne Earth-observing instruments. Since the lunar surface reflectance is effectively time-invariant, establishing the Moon as a high-accuracy calibration reference enables broad inter-calibration opportunities even between temporally non-overlapping instruments and provides an exo-atmospheric absolute radiometric standard. The ARCSTONE mission goal is to establish the Moon as a reliable reference for high-accuracy on-orbit calibration in the visible and near-infrared spectral region. The ARCSTONE instrument is a compact spectrometer, which will be packaged on a CubeSat intended for low Earth orbit. It will measure the lunar spectral reflectance with accuracy < 0.5% (k=1), sufficient to establish an SI-traceable absolute lunar calibration standard when referenced to the spectral solar irradiance across the 350 to 2300 nm spectral range. This lunar reference will help to enable high-accuracy absolute calibration and inter-calibration of past, current, and future Earth-observing sensors, meteorological imagers, and long-term climate monitoring satellite systems. The ARCSTONE team will present the development status of a full-spectral-range (FSR) instrument, the intended approach to calibration and characterization, and the planned path toward mission implementation.

Moon↗

An Analysis of Peak Wind Speed Data from Collocated Mechanical and Ultrasonic Anemometers

This study focuses on a comparison of peak wind speeds reported by mechanical and ultrasonic anemometers at Cape Canaveral Air Force Station and Kennedy Space Center (CCAFS/KSC) on the east central coast of Florida and Vandenberg Air Force Base (VAFB) on the central coast of California. The legacy mechanical wind instruments on CCAFS/KSC and VAFB weather towers are being changed from propeller-and-vane (CCAFS/KSC) and cup-and-vane (VAFB) sensors to ultrasonic sensors under the Range Standardization and Automation (RSA) program. The wind tower networks on KSC/CCAFS and VAFB have 41 and 27 towers, respectively. Launch Weather Officers, forecasters, and Range Safety analysts at both locations need to understand the performance of the new wind sensors for a myriad of reasons that include weather warnings, watches, advisories, special ground processing operations, launch pad exposure forecasts, user Launch Commit Criteria (LCC) forecasts and evaluations, and toxic dispersion support. The Legacy sensors measure wind speed and direction mechanically. The ultrasonic RSA sensors have no moving parts. Ultrasonic sensors were originally developed to measure very light winds (Lewis and Dover 2004). The technology has evolved and now ultrasonic sensors provide reliable wind data over a broad range of wind speeds. However, because ultrasonic sensors respond more quickly than mechanical sensors to rapid fluctuations in speed, characteristic of gusty wind conditions, comparisons of data from the two sensor types have shown differences in the statistics of peak wind speeds (Lewis and Dover 2004). The 45th Weather Squadron (45 WS) and the 30 WS requested the Applied Meteorology Unit (AMU) to compare data from RSA and Legacy sensors to determine if there are significant differences in peak wind speed information from the two systems.

Short, David A.↗

Tracking seasonal variability in plant traits from spaceborne PRISMA and NEON AOP across forest types and ecoregions

Plant traits serve as critical indicators of how plants adapt to environmental changes and influence ecosystem functions. While airborne hyperspectral remote sensing effectively maps plant traits through detailed reflectance properties, it is limited by cost and scale, making large-scale and temporal studies challenging. The recently launched spaceborne hyperspectral imager, PRecursore IperSpettrale della Missione Applicativa (PRISMA), offers frequent, large scale and high-fidelity observations on a spatial resolution of 30 m and a revisit time of around 29 days, making it suitable for large-scale seasonal trait mapping. However, their potential remains largely unexplored. This study developed a multi-stage framework by leveraging the PRISMA spaceborne hyperspectral data and National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP) hyperspectral data to investigate the seasonal dynamics of four key plant traits — chlorophyll content, carotenoid content, equivalent water thickness, and nitrogen content — across eleven NEON sites representing diverse forest types and ecoregions in the contiguous U.S. Our results demonstrated that PRISMA hyperspectral data can reliably track seasonal variability in plant traits, achieving overall R 2 values ranging from 0.78 to 0.88 and normalized root mean square error (NRMSE) values ranging from 5.4% to 8.4% for the four traits. Seasonal patterns revealed bell-shaped trajectories for chlorophyll and carotenoids, while equivalent water thickness decreased steadily across most sites, driven by structural changes during leaf maturation and senescence. Nitrogen content exhibited less pronounced seasonal variation but followed expected nutrient resorption patterns. Analysis of environmental drivers showed that seasonal variability is primarily controlled by solar radiation and day length in northern sites, vapor pressure in semi-arid regions, and temperature in mid-southeastern sites. Spatial variability, meanwhile, was primarily driven by soil properties, particularly during the peak growing season. However, the influence of soil variables slightly declines toward the end of the season at several sites, as climatic factors become more prominent. This study highlights the capability of PRISMA, and potentially other similar spaceborne hyperspectral data for large-scale, time-series plant trait mapping and provides valuable insights into the interactions between plant traits and environmental factors. In conclusion, these findings contribute to advancing our understanding of plant functional ecology and improving predictions of ecosystem responses to environmental changes.

Environmental drivers↗

Integration of Data Analytics with Plant System Health Program

This report summarizes the R&D activities of the Plant Health Management (PHM) project during fiscal year 2020 (FY20). This project focuses on the development of methods that integrate component health data and propagate such information at the system level to evaluate system sources of risk. This project development lives in cooperation with the Risk Informed Asset Management (RIAM) project. The RIAM project, in fact, uses the reliability models and data generated by the PHM project to optimize plant operations (e.g., maintenance/replacement schedule, optimal maintenance posture). This year’s activities for the PHM project focused mainly on the development of two classes of models. The first one includes a series of component reliability models which include aging, testing and maintenance. The second class includes a series of system reliability models which focus on the secondary side of exiting U.S. reactors. These models are based on fault tree logic structures such that they can be used by existing plant PRA software. We also started to focus on the management of health data and we tackled this issue in two directions. The first one focuses on the integration of monitor data with simulation models to assess component health. This approach is moving from a classical data based to a model+data based approach with the goal of improving higher component health information. The second direction focuses on linking equipment reliability data (e.g., maintenance/failure reports, component monitoring data) directly to system reliability models using a safety margin based language rather than a probability based language. The main advantage of a safety margin based language is that it can provide to system engineers more tangible information on system/component health and how it propagates to the system level.

97 MATHEMATICS AND COMPUTING↗

Examination of coal combustion management sites for microbiological and chemical signatures of groundwater impacts

Coal combustion accounts for 40% of the world’s electricity and generates more than a billion tons of coal combustion products (CCP) annually, half of which end up in landfills and impoundments. CCP contain mixtures of chemicals that can be mobile in the environment and impact the quality of surface water and potable groundwater. In this investigation, water samples from 14 coal combustion management sites across 4 physiographic regions in the United States, paired with background and down-gradient groundwater samples, were analyzed for water chemistry and microbiology. The objective was to determine if microbiology data alone, or supported by chemistry data, could reliably differentiate source waters and identify sites where CCP is known or expected to be influencing groundwater. Two percent of the total amplicons showed genus level conservation across CCP management sites, regions, and sample types; corresponding to ubiquitous, facultatively aerobic proteobacterial taxa that are generally recognized for the potential to respire using different terminal electron acceptors. Ordination plots did not reveal significant differences ( p > 0.05) in 16S rRNA gene amplicon diversity by CCP management site, water sample types, or physiographic regions. Contrastingly, chemistry distinguished sample types by standard water quality metrics (total dissolved solids, Ca:SO 4 ratio), alkali earth metals (K, Na, Li), selenium, boron, and fluoride. A focused evaluation of 16S rRNA gene amplicons for a subset of CCP management sites revealed microbiological features and chemical drivers (F, Ca, temperature) that positively identified the single CCP management site confirmed to have groundwater impacted by CCP leachate. At this site, 9 genera (>0.5% relative abundance) were exclusive to CCP porewater and downgradient groundwater. Inferred metabolisms for these taxa indicates potential for N and S biogeochemical transformations and 1-C metabolism that are consistent with a reducing environment, as evidenced by low ORP and depleted SO 4 2− . This research contributes to a growing understanding of conditions where these data types, analyses, and interpretation methods could be applied for distinguishing influence from CCP on the surrounding environment, as well as practical limitations.

01 COAL, LIGNITE, AND PEAT↗

DRoP: Automated detection of conserved solvent‐binding sites on proteins

Abstract Water and ligand binding play critical roles in the structure and function of proteins, yet their binding sites and significance are difficult to predict a priori. Multiple solvent crystal structures (MSCS) is a method where several X‐ray crystal structures are solved, each in a unique solvent environment, with organic molecules that serve as probes of the protein surface for sites evolved to bind ligands, while the first hydration shell is essentially maintained. When superimposed, these structures contain a vast amount of information regarding hot spots of protein‐protein or protein‐ligand interactions, as well as conserved water‐binding sites retained with the change in solvent properties. Optimized mining of this information requires reliable structural data and a consistent, objective analysis tool. Detection of related solvent positions (DRoP) was developed to automatically organize and rank the water or small organic molecule binding sites within a given set of structures. It is a flexible tool that can also be used in conserved water analysis given multiple structures of any protein independent of the MSCS method. The DRoP output is an HTML format list of the solvent sites ordered by conservation rank in its population within the set of structures, along with renumbered and recolored PDB files for visualization and facile analysis. Here, we present a previously unpublished set of MSCS structures of bovine pancreatic ribonuclease A (RNase A) and use it together with published structures to illustrate the capabilities of DRoP.

Kearney, Bradley M.↗