Precise prophage mapping
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Journal of Nuclear Materials
Comprehensive molecular dynamics tensile test simulations have been performed to study the delamination processes of seven different grain boundaries / cleavage planes (Σ1{111}, Σ3{111}, Σ5{100}, Σ7{111}, Σ9{411}, Σ11{311}, and R{100}/{411}) containing a helium bubble. Combinations of a variety of conditions are explored including different strain rates, system dimensions, bubble density, bubble radius, bubble pressure, and temperature. We found that in general, grain boundaries absorb less energies with decreasing strain rate but increasing bubble areal density, bubble pressure, bubble radius, and temperature. The propensity of grain boundary delamination is sensitive to grain boundary type: The random grain boundary R{100}/{411} is one of the most brittle boundaries whereas the Σ1{111} cleavage plane and the Σ3{111} twin boundary are two of the toughest boundaries. The sorted list of grain boundary fracture vulnerability obtained from our dynamic tensile test simulations differs from the one obtained from our decohesion energy calculations, confirming the important role of plastic deformation during fracture. Detailed mechanistic analyses are performed to interpret the simulated results.
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Energies
In the near future, grid operators are expected to regularly use advanced distributed energy resource (DER) functions, defined in IEEE 1547-2018, to perform a range of grid-support operations. Many of these functions adjust the active and reactive power of the device through commanded or autonomous operating modes which induce new stresses on the power electronics components. In this work, an experimental and theoretical framework is introduced which couples laboratory-measured component stress with advanced inverter functionality and derives a reduction in useful lifetime based on an applicable reliability model. Multiple DER devices were instrumented to calculate the additional component stress under multiple reactive power setpoints to estimate associated DER lifetime reductions. A clear increase in switch loss was demonstrated as a function of irradiance level and power factor. This is replicated in the system-level efficiency measurements, although magnitudes were different—suggesting other loss mechanisms exist. Using an approximate Arrhenius thermal model for the switches, the experimental data indicate a lifetime reduction of 1.5% when operating the inverter at 0.85 PF—compared to unity PF—assuming the DER failure mechanism thermally driven within the H-bridge. If other failure mechanisms are discovered for a set of power electronics devices, this testing and calculation framework can easily be tailored to those failure mechanisms.
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The binders, plasticizers, and dispersants in a polyvinylpyrrolidone/polyethylene glycol/glycerin binder system for PZT were evaluated. Kollidon VA 64 was investigated as a possible alternative binder to Kollidon 25 in a PZT powder system. The target amount of PEG300 in a Kollidon VA 64 system was predicted to be 15 to 30 wt.% PEG300 based on Tganalysis by DSC. The compaction properties (slide coefficient, cohesiveness, green strength, etc.) were analyzed for Kollidon VA 64 – x PEG300 – glycerin systems. The properties in the range of x = 0 to 20 for systems without glycerin and x = 5 to 20 for systems with glycerin all exceeded the performance of the baseline Kollidon 25 system, of which VA 64 – 10 wt.% PEG300 – 5 wt.% glycerin with adsorbed moisture was the most promising composition due to a compact cohesiveness of 0.84 at 40 kpsi compared to a baseline of 0.44. The effect of dispersants on the compaction properties of a Kollidon 25 – PEG300 binder system was also analyzed, and the compaction properties were also compared to that of a Aquazol 200 – PEG6000 binder system. The powders with dispersant exhibited comparabl e per formance to the baseline, suggesting good compatibility. The compacts produce with the Aquazol 200 – PEG6000 binder exhibited decreased performance when compared to the baseline .
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Chaos
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Although there are increasing numbers of distributed energy resources (DERs) and microgrids being deployed, current IEEE and utility standards generally strictly limit their interconnection inside secondary networks. Secondary networks are low-voltage meshed (non-radial) distribution systems that create redundancy in the path from the main grid source to each load. This redundancy provides a high level of immunity to disruptions in the distribution system, and thus extremely high reliability of electric power service. There are two main types of secondary networks, called grid and spot secondary networks, both of which are used worldwide. In the future, primary networks in distribution systems that might include looped or meshed distribution systems at the primary-voltage (mediumvoltage) level may also become common as a means for improving distribution reliability and resilience. The objective of this multiyear project is to increase the adoption of microgrids in secondary networks and meshed distribution systems by developing novel protection schemes that allow for safe reliable operation of DERs in secondary networks. We will address these challenges by working with the appropriate stakeholders of secondary network operators, protection vendors, and standards committee. The outcomes of this project include: a) development and/or demonstration of candidate methods for enabling protection of secondary networks containing high levels of DER; b) development of modeling and testing tools for protection systems designed for use with secondary networks including DERs; and c) development of new industrial partnerships to facilitate widespread results dissemination and eventual commercialization of results as appropriate.
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Estimation of two-phase fluid flow properties is important to understand and predict water and gas movement through the vadose zone for agricultural, hydrogeological, and engineering applications, such as containment transport and/or containment of gases in the subsurface. To estimate rock fluid flow properties and subsequently predict physically realistic processes such as patterns and timing of water, gas, and energy (e.g., heat) movement in the subsurface, laboratory spontaneous water imbibition with simultaneous temperature measurement and numerical modeling methods are presented in the FY22 progress report. A multiple-overlapping-continua conceptual model is used to explain and predict observed complex multi-phenomenological laboratory test behavior during spontaneous imbibition experiments. This report primarily addresses two complexities that arise during the experiments: 1) capturing the late-time behavior of spontaneous imbibition tests with dual porosity; and 2) understanding the thermal perturbation observed at or ahead of the imbibing wetting front, which are associated with adsorption of water in initially dry samples. We use numerical approaches to explore some of these issues, but also lay out a plan for further laboratory experimentation and modeling to best understand and leverage these unique observations.
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The Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC (NTESS), a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration (DOE/NNSA) under contract DE-NA0003525. In 2008, a Notice of Intent (NOI) was filed for the Sandia National Laboratories, California (SNL/CA) facility to be covered under the State Water Resources Control Board (SWRCB) Order No. 2006-0003-DWQ Statewide General Waste Discharge Requirements (WDR) for Sanitary Sewer Systems (General Permit) and was issued the WDID No. 2SSO11605. The General Permit requires a proactive approach to reduce the number and frequency of sanitary sewer overflows (SSOs) within the State. Provision D.11 of the General Permit requires the development and implementation of a written Sewer System Management Plan (SSMP). This SSMP is prepared according to the mandatory elements required by Provision D.13 and D.14, as well as the schedule for a population less than 2,500 as outlined in Provision D.15.
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Physical Review B
Magnetic, specific heat, and structural properties of the equiatomic Cantor alloy system are reported for temperatures between 5 and 300 K, and up to fields of 70 kOe. Magnetization measurements performed on as-cast, annealed, and cold-worked samples reveal a strong processing history dependence and that high-temperature annealing after cold working does not restore the alloy to a "pristine"state. Measurements on known precipitates show that the two transitions, detected at 43 and 85 K, are intrinsic to the Cantor alloy and not the result of an impurity phase. Experimental and ab initio density functional theory computational results suggest that these transitions are a weak ferrimagnetic transition and a spin-glass-like transition, respectively, and magnetic and specific heat measurements provide evidence of significant Stoner enhancement and electron-electron interactions within the material.
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Sandia National Laboratories has tested and evaluated a new version of the Chaparral 64S infrasound sensor, designed and manufactured by Chaparral Physics. The purpose of this infrasound sensor evaluation is to measure the performance characteristics in such areas as power consumption, sensitivity, full scale, self-noise, dynamic range, response, passband, sensitivity variation due to changes in barometric pressure and temperature, and sensitivity to acceleration. The Chaparral 64S infrasound sensors are being evaluated for use in the International Monitoring System (IMS) of the Preparatory Commission to the Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO).
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Energies
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Applied Sciences (Switzerland)
Light-matter interaction optimization in complex nanophotonic structures is a critical step towards the tailored performance of photonic devices. The increasing complexity of such systems requires new optimization strategies beyond intuitive methods. For example, in disordered photonic structures, the spatial distribution of energy densities has large random fluctuations due to the interference of multiply scattered electromagnetic waves, even though the statistically averaged spatial profiles of the transmission eigenchannels are universal. Classification of these eigenchannels for a single configuration based on visualization of intensity distributions is difficult. However, successful classification could provide vital information about disordered nanophotonic structures. Emerging methods in machine learning have enabled new investigations into optimized photonic structures. In this work, we combine intensity distributions of the transmission eigenchannels and the transmitted speckle-like intensity patterns to classify the eigenchannels of a single configuration of disordered photonic structures using machine learning techniques. Specifically, we leverage supervised learning methods, such as decision trees and fully connected neural networks, to achieve classification of these transmission eigenchannels based on their intensity distributions with an accuracy greater than 99%, even with a dataset including photonic devices of various disorder strengths. Simultaneous classification of the transmission eigenchannels and the relative disorder strength of the nanophotonic structure is also possible. Our results open new directions for machine learning assisted speckle-based metrology and demonstrate a novel approach to classifying nanophotonic structures based on their electromagnetic field distributions. These insights can be of paramount importance for optimizing light-matter interactions at the nanoscale.
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Renewable and Sustainable Energy Reviews
Efforts to streamline and codify wave energy resource characterization and assessment for regional energy planning and wave energy converter (WEC) project development have motivated the recent development of resource classification systems. Given the unique interplay between WEC absorption and resource attributes, viz, available wave power frequency, directionality, and seasonality, various consensus resource classification metrics have been introduced. However, the main international standards body for the wave energy industry has not reached consensus on a wave energy resource classification system designed with clear goals to facilitate resource assessment, regional energy planning, project site selection, project feasibility studies, and selection of WEC concepts or archetypes that are most suitable for a given wave energy climate. A primary consideration of wave energy generation is the available energy that can be captured by WECs with different resonant frequency and directional bandwidths. Therefore, the proposed classification system considers combinations of three different wave power classifications: the total wave power, the frequency-constrained wave power, and the frequency-directionally constrained wave power. The dominant wave period bands containing the most wave power are sub-classification parameters that provide useful information for designing frequency and directionally constrained WECs. The bulk of the global wave energy resource is divided into just 22 resource classes representing distinct wave energy climates that could serve as a common language and reference framework for wave energy resource assessment if codified within international standards.
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Sandia National Laboratories has tested and evaluated an updated version of the MB3a infrasound sensor, designed by CEA and manufactured by SeismoWave. The purpose of this infrasound sensor evaluation is to measure the performance characteristics in such areas as power consumption, sensitivity, full scale, self-noise, dynamic range, response, passband, sensitivity variation due to changes in barometric pressure and temperature, and sensitivity to acceleration. The MB3a infrasound sensors are being evaluated for use in the International Monitoring System (IMS) of the Preparatory Commission to the Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO).
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Incipient melting is a phenomenon that can occur in aluminum alloys where solute rich areas, such as grain boundaries, can melt before the rest of the material; incipient melting can degrade mechanical and corrosion properties and is irreversible, resulting in material scrapping. After detecting indications of incipient melting as the cause of failure in 7075 aluminum alloy parts (AA7075), a study was launched to determine threshold temperature for incipient melting. Samples of AA7075 were solution annealed using temperatures ranging from 870-1090F. A hardness profile was developed to demonstrate the loss of mechanical properties through the progression of incipient melting. Additionally, Zeiss software Zen Core Intellesis was utilized to more accurately quantify the changes in microstructural properties as AA7075 surpassed the onset of incipient melting. The results from this study were compared with previous AA7075 material that demonstrated incipient melting.
Advanced Materials
Targeted doping of grain boundaries is widely pursued as a pathway for combating thermal instabilities in nanocrystalline metals. However, certain dopants predicted to produce grain-boundary-segregated nanocrystalline configurations instead form small nanoprecipitates at elevated temperatures that act to kinetically inhibit grain growth. Here, thermodynamic modeling is implemented to select the Mo–Au system for exploring the interplay between thermodynamic and kinetic contributions to nanostructure stability. Using nanoscale multilayers and in situ transmission electron microscopy thermal aging, evolving segregation states and the corresponding phase transitions are mapped with temperature. The microstructure is shown to evolve through a transformation at lower homologous temperatures (<600 °C) where solute atoms cluster and segregate to the grain boundaries, consistent with predictions from thermodynamic models. An increase in temperature to 800 °C is accompanied by coarsening of the grain structure via grain boundary migration but with multiple pinning events uncovered between migrating segments of the grain boundary and local solute clustering. Direct comparison between the thermodynamic predictions and experimental observations of microstructure evolution thus demonstrates a transition from thermodynamically preferred to kinetically inhibited nanocrystalline stability and provides a general framework for decoupling contributions to complex stability transitions while simultaneously targeting a dominant thermal stability regime.
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The objective of this milestone was to finish integrating GenTen tensor software with combustion application Pele using the Ascent in situ analysis software, partnering with the ALPINE and Pele teams. Also, to demonstrate the usage of the tensor analysis as part of a combustion simulation.
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As the U.S. electrifies the transportation sector, cyberattacks targeting vehicle charging could impact several critical infrastructure sectors including power systems, manufacturing, medical services, and agriculture. This is a growing area of concern as charging stations increase power delivery capabilities and must communicate to authorize charging, sequence the charging process, and manage load (grid operators, vehicles, OEM vendors, charging network operators, etc.). The research challenges are numerous and complicated because there are many end users, stakeholders, and software and equipment vendors interests involved. Poorly implemented electric vehicle supply equipment (EVSE), electric vehicle (EV), or grid operator communication systems could be a significant risk to EV adoption because the political, social, and financial impact of cyberattacks — or public perception of such — would ripple across the industry and produce lasting effects. Unfortunately, there is currently no comprehensive EVSE cybersecurity approach and limited best practices have been adopted by the EV/EVSE industry. There is an incomplete industry understanding of the attack surface, interconnected assets, and unsecured inter faces. Comprehensive cybersecurity recommendations founded on sound research are necessary to secure EV charging infrastructure. This project provided the power, security, and automotive industry with a strong technical basis for securing this infrastructure by developing threat models, determining technology gaps, and identifying or developing effective countermeasures. Specifically, the team created a cybersecurity threat model and performed a technical risk assessment of EVSE assets across multiple manufacturers and vendors, so that automotive, charging, and utility stakeholders could better protect customers, vehicles, and power systems in the face of new cyber threats.
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Geoscientific Model Development
Runoff is a critical component of the terrestrial water cycle, and Earth system models (ESMs) are essential tools to study its spatiotemporal variability. Runoff schemes in ESMs typically include many parameters so that model calibration is necessary to improve the accuracy of simulated runoff. However, runoff calibration at a global scale is challenging because of the high computational cost and the lack of reliable observational datasets. In this study, we calibrated 11 runoff relevant parameters in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) using a surrogate-assisted Bayesian framework. First, the polynomial chaos expansion machinery with Bayesian compressed sensing is used to construct computationally inexpensive surrogate models for ELM-simulated runoff at 0.5 × 0.5 for 1991-2010. The error metric between the ELM simulations and the benchmark data is selected to construct the surrogates, which facilitates efficient calibration and avoids the more conventional, but challenging, construction of high-dimensional surrogates for the ELM simulated runoff. Second, the Sobol' index sensitivity analysis is performed using the surrogate models to identify the most sensitive parameters, and our results show that, in most regions, ELM-simulated runoff is strongly sensitive to 3 of the 11 uncertain parameters. Third, a Bayesian method is used to infer the optimal values of the most sensitive parameters using an observation-based global runoff dataset as the benchmark. Our results show that model performance is significantly improved with the inferred parameter values. Although the parametric uncertainty of simulated runoff is reduced after the parameter inference, it remains comparable to the multimodel ensemble uncertainty represented by the global hydrological models in ISMIP2a. Additionally, the annual global runoff trend during the simulation period is not well constrained by the inferred parameter values, suggesting the importance of including parametric uncertainty in future runoff projections.
A collection of x-ray computed tomography scans of specimens from the Museum of Southwestern Biology.
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INFORMS Journal on Computing
We consider a bilevel attacker–defender problem to find the worst-case attack on the relays that control transmission grid components. The attacker infiltrates some number of relays and renders all of the components connected to them inoperable with the goal of maximizing load shed. The defender responds by minimizing the resulting load shed, redispatching using a DC optimal power flow (DCOPF) problem on the remaining network. Though worst-case interdiction problems on the transmission grid have been studied for years, there remains a need for exact and scalable methods. Methods based on using duality on the inner problem rely on the bounds of the dual variables of the defender problem in order to reformulate the bilevel problem as a mixed integer linear problem. Valid dual bounds tend to be large, resulting in weak linear programming relaxations and, hence, making the problem more difficult to solve at scale. Often smaller heuristic bounds are used, resulting in a lower bound. In this work, we also consider a lower bound, but instead of bounding the dual variables, we drop the constraints corresponding to Ohm’s law, relaxing DCOPF to capacitated network flow. We present theoretical results showing that, for uncongested networks, approximating DCOPF with network flow yields the same set of injections and, thus, the same load shed, which suggests that this restriction likely gives a high-quality lower bound in the uncongested case. Furthermore, we show that, in the network flow relaxation of the defender problem, the duals are bounded by one, so we can solve our restriction exactly. Finally, because the big-M values in the linearization are equal to one and network flow has a well-known structure, we see empirically that this formulation scales well computationally with increased network size. Through empirical experiments on 16 networks with up to 6,468 buses, we find that this bound is almost always as tight as we can get from guessing the dual bounds even for congested networks in which the theoretical results do not hold. In addition, calculating the bound is approximately 150 times faster than achieving the same bound with the reformulation guessing the dual bounds.
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International Journal of Engine Research
Ducted fuel injection (DFI) is a novel combustion strategy that has been shown to significantly attenuate soot formation in diesel engines. While previous studies have used optical diagnostics and optical filter smoke number methods to show that DFI reduces in-cylinder soot formation and engine-out soot emissions, respectively, this is the first study to measure solid particle number (PN) emissions in addition to particle mass (PM). Furthermore, this study quantitatively evaluates the use of transient particle instruments for measuring particles from skip-fired operation in an optical single cylinder research engine (SCRE). Engine-out PN was measured using an engine exhaust particle sizer following a catalytic stripper, and PM was measured using a photoacoustic analyzer. The study improves on earlier preliminary emissions studies by clearly showing that DFI reduces overall PM by 76%–79% and PN for particles larger than 23 nm by 77% relative to conventional diesel combustion at a 1200-rpm, 13.3-bar gross indicated mean effective pressure operating condition. The degree of engine-out PM reduction with DFI was similar across both particulate measurement instruments used in the work. Through the use of bimodal distribution fitting, DFI was also shown to reduce the geometric mean diameter of accumulation mode particles by 26%, similar to the effects of increased injection pressure in conventional diesel combustion systems. This work clearly shows the significant solid particulate matter reductions enabled by DFI while also demonstrating that engine-out PN can be accurately measured from an optical SCRE operating in a skip-fired mode. Based on these results, it is believed that DFI has the potential to enable fuel savings when implemented in multi-cylinder engines, both by lowering the required frequency of active diesel particulate filter regeneration, and by reducing the backpressure imposed by exhaust filtration systems.
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This SAND Report documents the development of organic binder system for PZT 95/5 consisting of Kollidon 90F, PEG300, and glycerin. Binders are a critical component in the manufacture of ceramic components. Low performing binders can result in poor yield and lower performance of ceramic components. This study sought to develop a well performing binder system for PZT 95/5 ceramics to support Ferroelectric Neutron Generator manufacturing. The study explored the glass transition temperature, powder compaction properties, green strengths, and thermal decomposition over a wide composition range. An optimal composition was found consisting of 1.3 wt.% Kollidon 90F, 0.5 wt.% PEG300, and 0.2 wt.% glycerin, and incorporating humidity conditioning . The results showed that the optimized binder exhibited improved compaction performance and enhanced green strength compared to a baseline binder and at lower loading. Further, sintered PZT 95/5 parts prepared using the optimized binder exhibited ~5% improved polarization performance without alteration to the microstructure.
Acta Materialia
Understanding the deformation-induced martensitic transformation (DIMT) is critical for interpreting the structure-property relationships that govern the performance of transformation-induced plasticity (TRIP) assisted steels. However, modern TRIP-assisted steels often exhibit DIMT kinetics that are not easily captured by existing empirical models based on bulk tensile strain. We address this challenge by combined bulk uniaxial tensile tests and in-situ high energy synchrotron X-ray diffraction, which resolved the phase volume fractions, stress-strain response, and microstructure evolution of each constituent phase. A modification of the Olson-Cohen model is implemented, which describes the martensitic transformation kinetics as a function of the estimated partitioned strain in austenite, rather than the bulk tensile strain. This DIMT kinetic model is used as a framework to clarify the root cause of an insufficiently understood toughness trough reported for TRIP-assisted steels during deformation at elevated temperatures. Here, the importance of the temperature-dependent toughness is discussed, based on the opportunity to modify deformation processes to tailor the DIMT kinetics and mechanical properties during forming and in service.
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Combustion and Flame
Time-resolved soot and PAH formation from gasoline and diesel spray pyrolysis are visualized and quantified using diffuse back illumination (DBI) and laser induced fluorescence (LIF) at 355 nm, respectively, in a constant-volume vessel at 60 bar from 1400 to 1700 K for up to 30 ms. The delay, maximum formation rate, and yield of soot and PAHs are compared across fuels and temperatures and correlated with the yield sooting indices on either the mass or mole basis. The delays generally decrease with increasing temperature, and the formation rates of both PAHs and soot generally increase with temperature. The apparent PAH-LIF yield may decrease with temperature due to PAH growth and conversion into larger species, signal trapping, and thermal quneching. Soot yield generally increases with temperature. The mass-based YSI correlates reasonably well with soot delay, but YSI does not correlate well with soot yield. The mass-based YSI is a more appropriate predictor of sooting propensity than the mole-based YSI.
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Intermetallics
We report here a thorough study on the effect of 10 at.% Al addition into the ternary equimolar Ti0.33V0.33Nb0.33 alloy on the hydrogen storage properties. Despite a decrease of the storage capacity by 20%, several other properties are enhanced by the presence of Al. The hydride formation is destabilized in the quaternary alloy as compared to the pristine ternary composition, as also confirmed by machine learning approach. The hydrogen desorption occurs at lower temperature in the Al-containing alloy relative to the initial material. Moreover, the Al presence improves the stability during hydrogen absorption/desorption cycling without significant loss of the capacity and phase segregation. This study proves that Al addition into multi-principal element alloys is a promising strategy for the design of novel materials for hydrogen storage.
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A collection of x-ray computed tomography scans of specimens from the Museum of Southwestern Biology.
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Sandia National Laboratories performed tests to address the potential vulnerability concerns of a coupled High-Altitude Electromagnetic Pulse (HEMP) inducing secondary coupling onto critical instrumentation and control cables in a nuclear power plant, with specific focus on early-time HEMP. Three types of receiving cables in nine configurations were tested to determine transfer functions between two electrically separated cables referenced to the common mode input current on the transmitting cable. One type of transfer function related the input short circuit current and resulting open circuit voltage on the receiving cable. The other transfer function related the input short circuit current and the resulting short circuit current on the receiving cable. A 500 A standard HEMP waveform was input into the transfer functions to calculate peak coupling values on the receiving cables. The highest level of coupling using the standard waveform occurred when cables were in direct contact, with a peak short circuit current of 85 A and open circuit voltage of 9.8 kV, while configurations with separated cables predicted coupling levels of less than 5 A or 500 V.
A need for a standardized Division 10000 onboarding program for virtual hires was identified by management to formalize the way employees and interns are onboarded and trained into Division 10000. This white paper provides effective short and long-term suggestions in the efforts of improving virtual onboarding. Data suggests that remote work is going to become the forefront of many industry practices, which indicates the need of a standardized virtual onboarding practices. With our research, gap assessments, benchmarking, and conducting interviews both internally and externally, we found that clarity, culture, and connection proved to be the strongest solutions in order to maintain Sandia’s competitive edge and sustain workers both remote and in-person.
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