Publications

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In the coming decades, light-duty vehicle options and their supporting infrastructure must undergo significant transformations to achieve aggressive national targets for reducing petroleum consumption and lowering greenhouse gas emissions. FCEVs, battery and hybrid electric vehicles, and biofuels are among the promising advanced technology options. This project examines the market penetration of FCEVs in a range of market segments, and in different energy, technology, and policy futures. Analyses are conducted in the context of varying hydrogen production and distribution pathways, as well as public infrastructure availability, fuel (gasoline, ethanol, hydrogen) and electricity costs, vehicle costs and fuel economies to better understand under what conditions, and for which market segments, FCEVs can best compete with battery electric and other alternative fuel vehicles.

The Seismo-Hydroacoustic Data Acquisition System (SHDAS) is undergoing evaluation in preparation for its engineering, development, and deployment by the U.S Navy as an ocean bottom seismic monitoring system. At the current stage of development, the production digitizers are being evaluated to confirm their performance prior to packaging and assembly for deployment. The testing of the digitizers is being conducted at Delta Group Electronics, the digitizer fabricator, in San Diego, California, performed by Sandia National Laboratories with the assistance of Leidos and Delta Group Electronics.

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Conventional hydrogen compressors often contribute over half of the cost of hydrogen stations, have poor reliability, and have insufficient flow rates for a mature FCEV market. Fatigue associated with their moving parts including cracking of diaphragms and failure of seal leads to failure in conventional compressors, which is exacerbated by the repeated starts and stops expected at fueling stations. Furthermore, the conventional lubrication of these compressors with oil is generally unacceptable at fueling stations due to potential fuel contamination. Metal hydride (MH) technology offers a very good alternative to both conventional (mechanical) and newly developed (electrochemical, ionic liquid pistons) methods of hydrogen compression. Advantages of MH compression include simplicity in design and operation, absence of moving parts, compactness, safety and reliability, and the possibility to utilize waste industrial heat to power the compressor. Beyond conventional H2 supplies of pipelines or tanker trucks, another attractive scenario is the on-site generating, pressuring and delivering pure H₂ at pressure (≥ 875 bar) for refueling vehicles at electrolysis, wind, or solar generating production facilities in distributed locations that are too remote or widely distributed for cost effective bulk transport. MH hydrogen compression utilizes a reversible heat-driven interaction of a hydride-forming metal alloy with hydrogen gas to form the MH phase and is a promising process for hydrogen energy applications [1,2]. To deliver hydrogen continuously, each stage of the compressor must consist of multiple MH beds with synchronized hydrogenation & dehydrogenation cycles. Multistage pressurization allows achievement of greater compression ratios using reduced temperature swings compared to single stage compressors. The objectives of this project are to investigate and demonstrate on a laboratory scale a two-stage MH hydrogen (H₂) gas compressor with a feed pressure of >50 bar and a delivery pressure ≥ 875 bar of high purity H₂ gas using the scheme shown in Figure 1. Progress to date includes the selection of two candidate metal hydrides for each compressor stage, supplier engagement and synthesis of small samples, and the beginning of in-depth characterization of their thermodynamics, kinetics, and hydrogen capacities for optimal performance with respect to energy requirements and efficiency. Additionally, bed design trade studies are underway and will be finalized in FY18. Subsequently, the prototype two-stage compressor will be fabricated, assembled and experimentally evaluated in FY19.

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Fuel costs and emissions in maritime ports are an opportunity for transportation energy efficiency improvement and emissions reduction efforts. Ocean-going vessels, harbor craft, and cargo handling equipment are still major contributors to air pollution in and around ports. Diesel engine costs continually increase as tighter criteria pollutant regulations come into effect and will continue to do so with expected introduction of carbon emission regulations. Diesel fuel costs will also continue to rise as requirements for cleaner fuels are imposed. Both aspects will increase the cost of diesel-based power generation on the vessel and on shore. Although fuel cells have been used in many successful applications, they have not been technically or commercially validated in the port environment. One opportunity to do so was identified in Honolulu Harbor at the Young Brothers Ltd. wharf. At this facility, barges sail regularly to and from neighbor islands and containerized diesel generators provide power for the reefers while on the dock and on the barge during transport, nearly always at part load. Due to inherent efficiency characteristics of fuel cells and diesel generators, switching to a hydrogen fuel cell power generator was found to have potential emissions and cost savings.

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A report meant to document the chemistries investigated by the author for covalent surface modification of CNTs. Oxidation, cycloaddition, and radical reactions were explored to determine their success at covalently altering the CNT surface. Characterization through infrared spectroscopy, Raman spectroscopy, and thermo gravimetric analysis was performed in order to determine the success of the chemistries employed. This report is not exhaustive and was performed for CNT surface modification exploration as it pertains to the "Next Gen" project.

Under IER-209, critical experiments like those done under IER-208 will be performed. The difference between the two sets of experiments is that, while the IER-208 experiments were done in the 0.800 cm pitch 7uPCX hardware, the IER-209 experiments will be done in the 0.855 cm pitch 7uPCX hardware.

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This report provides a preliminary (three month) analysis for the SolarWorld system installed at the New Mexico Regional Test Center (RTC.) The 8.7kW, four-string system consists of four module types): bifacial, mono-crystalline, mono-crystalline glass-glass and polycrystalline. Overall, the SolarWorld system has performed well to date: most strings closely match their specification-sheet module temperature coefficients and Sandia 's f lash tests show that Pmax values are well within expectations. Although the polycrystalline modules underperformed, the results may be a function of light exposure, as well as mismatch within the string, and not a production flaw. The instantaneous bifacial gains for SolarWorld 's Bisun modules were modest but it should be noted that the RTC racking is not optimized for bifacial modules, nor is albedo optimized at the site. Additional analysis, not only of the SolarWorld installation in New Mexico but of the SolarWorld installations at the Vermont and Florida RTCs will be provide much more information regarding the comparative performance of the four module types.

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Physical asset protection is the principal objective of many security and safeguard measures. One well-known means of asset protection is two-person control. This paper reviews literature regarding two-person control to gain insight into its origin, first demonstrated uses, and its presence in several modern industries. This literature review of two-person control is intended to benefit people and organizations with a desire to understand its origins and how the practice has evolved over time, as well as give some insight into the flexibility of this safeguarding technique. The literature review is focused in four main sections: (1) defining two-person control, (2) early history, (3) two-person control in modern industry, and (4) a theory on how two- person control entered modern industry. ACKNOWLEDGEMENTS The author would like to thank Jarret Lafleur and Scott Paap of Sandia National Laboratories, California's Systems Analysis & Engineering organization for the opportunity to work on this project. Jarret Lafleur provided very constructive and helpful feedback through all stages of the work. Amanda Thompson of the Sandia California Technical Library maintained a great spirit and always had a quick document turnaround that very much helped out this project's completion. Additionally, yet perhaps most importantly, the author would like to thank his wife and daughter, along with the rest of his family, for continued support over the years. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

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For my project I have selected to research and design a high current pulse system, which will be externally triggered from a 5V pulse. The research will be conducted in the region of paralleling the solid state switches for a higher current output, as well as to see if there will be any other advantages in doing so. The end use of the paralleled solid state switches will be used on a Capacitive Discharge Unit (CDU). For the first part of my project, I have set my focus on the design of the circuit, selection of components, and simulation of the circuit.

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Sandia National Laboratories (SNL) is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s (DOE’s), National Nuclear Security Administration (NNSA). The DOE/NNSA Sandia Field Office administers the contract and oversees contractor operations at SNL, New Mexico. This Annual Site Environmental Report (ASER) summarizes data and the compliance status of sustainability, environmental protection, and monitoring programs at SNL/NM during calendar year 2016. Major environmental programs include air quality, water quality, groundwater protection, terrestrial and ecological surveillance, waste management, pollution prevention, environmental restoration, oil and chemical spill prevention, and implementation of the National Environmental Policy Act. This ASER is prepared in accordance with and required by DOE O 231.1B, Admin Change 1, Environment, Safety, and Health Reporting.

Sandia National Laboratories (SNL) is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s (DOE’s), National Nuclear Security Administration (NNSA) under contract DE-NA0003525. The DOE/NNSA Sandia Field Office administers the contract and oversees contractor operations at the SNL, Tonopah Test Range (SNL/TTR) in Nevada and the SNL, Kaua‘i Test Facility (SNL/KTF) in Hawai‘i. SNL personnel manage and conduct operations at SNL/TTR in support of the DOE/NNSA’s Weapons Ordnance Program and have operated the site since 1957. Navarro Research and Engineering personnel perform most of the environmental programs activities at SNL/TTR. The DOE/NNSA/Nevada Field Office retains responsibility for cleanup and management of SNL/TTR Environmental Restoration sites. SNL personnel operate SNL/KTF as a rocket preparation launching and tracking facility. This Annual Site Environmental Report (ASER) summarizes data and the compliance status of sustainability, environmental protection, and monitoring programs at SNL/TTR and SNL/KTF during calendar year 2016. Major environmental programs include air quality, water quality, groundwater protection, terrestrial and biological surveillance, waste management, pollution prevention, environmental restoration, oil and chemical spill prevention, and implementation of the National Environmental Policy Act. This ASER is prepared in accordance with and as required by DOE O 231.1B, Admin Change 1, Environment, Safety, and Health Reporting.

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Wind turbine blades pose a unique set of inspection challenges that span from very thick and attentive spar cap structures to porous bond lines, varying core material and a multitude of manufacturing defects of interest. The need for viable, accurate nondestructive inspection (NDI) technology becomes more important as the cost per blade, and lost revenue from downtime, grows. NDI methods must not only be able to contend with the challenges associated with inspecting extremely thick composite laminates and subsurface bond lines, but must also address new inspection requirements stemming from the growing understanding of blade structural aging phenomena. Under its Blade Reliability Collaborative program, Sandia Labs quantitatively assessed the performance of a wide range of NDI methods that are candidates for wind blade inspections. Custom wind turbine blade test specimens, containing engineered defects, were used to determine critical aspects of NDI performance including sensitivity, accuracy, repeatability, speed of inspection coverage, and ease of equipment deployment. The detection of fabrication defects helps enhance plant reliability and increase blade life while improved inspection of operating blades can result in efficient blade maintenance, facilitate repairs before critical damage levels are reached and minimize turbine downtime. The Sandia Wind Blade Flaw Detection Experiment was completed to evaluate different NDI methods that have demonstrated promise for interrogating wind blades for manufacturing flaws or in-service damage. These tests provided the Probability of Detection information needed to generate industry-wide performance curves that quantify: 1) how well current inspection techniques are able to reliably find flaws in wind turbine blades (industry baseline) and 2) the degree of improvements possible through integrating more advanced NDI techniques and procedures. _____________ S a n d i a N a t i o n a l L a b o r a t o r i e s i s a m u l t i m i s s i o n l a b o r a t o r y m a n a g e d a n d o p e r a t e d b y N a t i o n a l T e c h n o l o g y a n d E n g i n e e r i n g S o l u t i o n s o f S a n d i a , L L C , a w h o l l y o w n e d s u b s i d i a r y o f H o n e y w e l l I n t e r n a t i o n a l , I n c . , f o r t h e U . S . D e p a r t m e n t o f E n e r g y ' s N a t i o n a l N u c l e a r S e c u r i t y A d m i n i s t r a t i o n u n d e r c o n t r a c t D E - N A 0 0 0 3 5 2 5 .

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Sandia National Laboratories has developed a broad set of capabilities in quantum information science (QIS), including elements of quantum computing, quantum communications, and quantum sensing. The Sandia QIS program is built atop unique DOE investments at the laboratories, including the MESA microelectronics fabrication facility, the Center for Integrated Nanotechnologies (CINT) facilities (joint with LANL), the Ion Beam Laboratory, and ASC High Performance Computing (HPC) facilities. Sandia has invested $75 M of LDRD funding over 12 years to develop unique, differentiating capabilities that leverage these DOE infrastructure investments.

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Monitoring nuclear power plant operation by measuring the antineutrino flux has become an active research field for safeguards and non-proliferation. We describe various efforts to demonstrate the feasibility of reactor monitoring based on the detection of the Coherent Neutrino Nucleus Scattering (CNNS) process with High Purity Germanium (HPGe) technology. CNNS detection for reactor antineutrino energies requires lowering the electronic noise in low-capacitance kg-scale HPGe detectors below 100 eV as well as stringent reduction in other particle backgrounds. Existing state- of-the-art detectors are limited to an electronic noise of 95 eV-FWHM. In this work, we employed an ultra-low capacitance point-contact detector with a commercial integrated circuit preamplifier- on-a-chip in an ultra-low vibration mechanically cooled cryostat to achieve an electronic noise of 39 eV-FWHM at 43 K. We also present the results of a background measurement campaign at the Spallation Neutron Source to select the area with sufficient low background to allow a successful first-time measurement of the CNNS process.

This document contains release information for the Sierra product. These changes are for the 4.44 Sierra release.

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This Phase I Environmental Baseline Survey (EBS) provides the findings of a survey and assessment for termination of an existing easement granted to the Department of Energy (DOE) for the installation of 5 new hydrogeologic groundwater monitoring wells located on KAFB, New Mexico. The purpose of this EBS is to: Document the nature, magnitude, and extent of any environmental contamination of the property. Identify potential environmental contamination liabilities associated with the property. Develop sufficient information to assess the health and safety risks. Ensure adequate protection for human health and the environment related to a specific property. Determine possible effects of contamination on property valuation, and serve as the basis for notice of environmental condition for applicable federal or local real property disclosure requirements.

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This report offers historical and descriptive data for the Tonopah Test Range facility.

This document is a summary report of the health risk appraisal for Sandia employees during CY16.

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Effective May 1, 2017, led by a new executive leadership team, Sandia began operating within a new organizational structure. National Technology and Engineering Solutions of Sandia (Sandia’s) Quality Assurance Program (QAP) was established to assign responsibilities and authorities, define workflow policies and requirements, and provide for the performance and assessment of work.

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This presentation describes the SF-BREEZE feasibility study and how gas dispersion analysis can be used to examine maritime hazardous zone regulations applied to hydrogen.

This report presents the questions and responses to a nationwide survey taken June 2016 to track preferences of US residents concerning the environment, energy, and radioactive waste management. A focus of the 2016 survey is public perceptions on different options for managing spent nuclear fuel, including on-site storage, interim storage, deep boreholes, general purpose geologic repositories, and geologic repositories for only defense-related waste. Highlights of the survey results include the following: (1) public attention to the 2011 accident and subsequent cleanup at the Fukushima nuclear facility continues to influence the perceived balance of risk and benefit for nuclear energy; (2) the incident at the Waste Isolation Pilot Plant in 2014 could influence future public support for nuclear waste management; (3) public knowledge about US nuclear waste management policies has remined higher than seen prior to the Fukushima nuclear accident and submittal of the Yucca Mountain application; (6) support for a mined disposal facility is higher than for deep borehole disposal, building one more interim storage facilities, or continued on-site storage of spent nuclear fuel; (7) support for a repository that comingles commercial and defense related waste is higher than for a repository for only defense related waste; (8) the public’s level of trust accorded to the National Academies, university scientists, and local emergency responders is the highest and the level trust accorded to advocacy organizations, public utilities, and local/national press is the lowest; and (9) the public is willing to serve on citizens panels but, in general, will only modestly engage in issues related to radioactive waste management.

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This document summarizes the current state of Sandia 911 modeling capabilities and then addresses key aspects of Next Generation 911 (NG911) architectures for expansion of existing models. Analysis of three NG911 implementations was used to inform heuristics ,associated key data requirements, and assumptions needed to capture NG911 architectures in the existing models. Modeling of NG911 necessitates careful consideration of its complexity and the diversity of implementations. Draft heuristics for constructing NG911 models are pres ented based on the analysis along with a summary of current challenges and ways to improve future NG911 modeling efforts. We found that NG911 relies on E nhanced 911 (E911) assets such as 911 selective routers to route calls originating from traditional tel ephony service which are a majority of 911 calls. We also found that the diversity and transitional nature of NG911 implementations necessitates significant and frequent data collection to ensure that adequate model s are available for crisis action support.

Annual report for storm water discharges associated with industrial activities.

A Lagrangian particle method (called LPM) based on the flow map is presented for tracer transport on the sphere. The particles carry tracer values and are located at the centers and vertices of triangular Lagrangian panels. Remeshing is applied to control particle disorder and two schemes are compared, one using direct tracer interpolation and another using inverse flow map interpolation with sampling of the initial tracer density. Test cases include a moving-vortices flow and reversing-deformational flow with both zero and nonzero divergence, as well as smooth and discontinuous tracers. We examine the accuracy of the computed tracer density and tracer integral, and preservation of nonlinear correlation in a pair of tracers. We compare results obtained using LPM and the Lin–Rood finite-volume scheme. An adaptive particle/panel refinement scheme is demonstrated.

inverse prediction is important in a variety of scientific and engineering applications, such as to predict properties/characteristics of an object by using multiple measurements obtained from it. Inverse prediction can be accomplished by inverting parameterized forward models that relate the measurements (responses) to the properties/characteristics of interest. Sometimes forward models are computational/science based; but often, forward models are empirically based response surface models, obtained by using the results of controlled experimentation. For empirical models, it is important that the experiments provide a sound basis to develop accurate forward models in terms of the properties/characteristics (factors). While nature dictates the causal relationships between factors and responses, experimenters can control the complexity, accuracy, and precision of forward models constructed via selection of factors, factor levels, and the set of trials that are performed. Recognition of the uncertainty in the estimated forward models leads to an errors-in-variables approach for inverse prediction. The forward models (estimated by experiments or science based) can also be used to analyze how well candidate responses complement one another for inverse prediction over the range of the factor space of interest. One may find that some responses are complementary, redundant, or noninformative. Simple analysis and examples illustrate how an informative and discriminating subset of responses could be selected among candidates in cases where the number of responses that can be acquired during inverse prediction is limited by difficulty, expense, and/or availability of material.

Implicit–Explicit (IMEX) schemes are widely used for time integration methods for approximating solutions to a large class of problems. In this work, we develop accurate a posteriori error estimates of a quantity-of-interest for approximations obtained from multi-stage IMEX schemes. This is done by first defining a finite element method that is nodally equivalent to an IMEX scheme, then using typical methods for adjoint-based error estimation. The use of a nodally equivalent finite element method allows a decomposition of the error into multiple components, each describing the effect of a different portion of the method on the total error in a quantity-of-interest.

We describe a new method of 3-D image reconstruction of neutron sources that emit correlated gammas (e.g., Cf-252, Am-Be). This category includes a vast majority of neutron sources important in nuclear threat search, safeguards and non-proliferation. Rather than requiring multiple views of the source this technique relies on the source's intrinsic property of coincidence gamma and neutron emission. As a result, only a single-view measurement of the source is required to perform the 3-D reconstruction. In principle, any scatter camera sensitive to gammas and neutrons with adequate timing and interaction location resolution can perform this reconstruction. Using a neutron double scatter technique, we can calculate a conical surface of possible source locations. By including the time to a correlated gamma we further constrain the source location in three-dimensions by solving for the source-to-detector distance along the surface of the cone. As a proof of concept we applied these reconstruction techniques on measurements taken with the Mobile Imager of Neutrons for Emergency Responders (MINER). Two Cf-252 sources measured at 50 and 60 cm from the center of the detector were resolved in their varying depth with average radial distance relative resolution of 26%. To demonstrate the technique's potential with an optimized system we simulated the measurement in MCNPX-PoliMi assuming timing resolution of 200 ps (from 2 ns in the current system) and source interaction location resolution of 5 mm (from 3 cm). These simulated improvements in scatter camera performance resulted in radial distance relative resolution decreasing to an average of 11%.

Atomic microsystems have the potential of providing extremely accurate measurements of timing and acceleration. However, atomic microsystems require active maintenance of ultrahigh vacuum in order to have reasonable operating lifetimes and are particularly sensitive to magnetic fields that are used to trap electrons in traditional sputter ion pumps. This paper presents an approach to trapping electrons without the use of magnetic fields, using radio frequency (RF) fields established between two perforated electrodes. The challenges associated with this magnet-less approach, as well as the miniaturization of the structure, are addressed. These include, for example, the transfer of large voltage (100-200 V) RF power to capacitive loads presented by the structure. The electron trapping module (ETM) described here uses eight electrode elements to confine and measure electrons injected by an electron beam, within an active trap volume of 0.7 cm3. The operating RF frequency is 143.6 MHz, which is the measured series resonant frequency between the two RF electrodes. It was found experimentally that the steady state electrode potentials on electrodes near the trap became more negative after applying a range of RF power levels (up to 0.15 W through the ETM), indicating electron densities of ≈3 × 105cm-3 near the walls of the trap. The observed results align well with predicted electron densities from analytical and numerical models. The peak electron density within the trap is estimated as ∼1000 times the electron density in the electron beam as it exits the electron gun. This successful demonstration of the RF electron trapping concept addresses critical challenges in the development of miniaturized magnet-less ion pumps.

This paper describes the design strategy and testing results of a control system to improve damping of inter-area oscillations in the western North American Power System (wNAPS) in order to maintain dynamic stability of the grid. Extensive simulation studies and actual test results on the wNAPS demonstrate significant improvements in damping of inter-area oscillations of most concern without reducing damping of peripheral oscillations. The design strategy of the control system features three novel attributes: (1) The feedback law for the control system is constructed using real-time measurements acquired from Phasor Measurement Units (PMUs) located throughout the power grid. (2) Control actuation is delivered by the modulation of real power flow through a High Voltage Direct Current (HVDC) transmission line. (3) A supervisory system, integrated into the control system is in charge of determining damping effectiveness, maintaining failsafe operation, and ensuring that no harm is done to the grid.

This paper reports a series of measurements that characterize the directional dependence of the scintillation response of crystalline melt-grown and solution-grown trans-stilbene to incident DT and DD neutrons. These measurements give the amplitude and pulse shape dependence on the proton recoil direction over one hemisphere of the crystal, confirming and extending previous results in the literature for melt-grown stilbene and providing the first measurements for solution-grown stilbene. In similar measurements of liquid and plastic detectors, no directional dependence was observed, confirming the hypothesis that the anisotropy in stilbene and other organic crystal scintillators is a result of internal effects due to the molecular or crystal structure and not an external effect on the measurement system.

The corrosion susceptibility of a laser powder bed fusion (LPBF) additively manufactured alloy, UNS S17400 (17-4 PH), was explored compared to conventional wrought material. Microstructural characteristics were characterized and related to corrosion behavior in quiescent, aqueous 0.6 M NaCl solutions. Electrochemical measurements demonstrated that the LPBF 17-4 PH alloy exhibited a reduced passivity range and active corrosion compared to its conventional wrought counterpart. A microelectrochemical cell was used to further understand the effects of the local scale and attributed the reduced corrosion resistance of the LPBF material to pores with diameters ≥50 μm.

Mode shapes (MSs) have been extensively used to identify structural damage. This paper presents a new non-model-based method that uses principal, mean and Gaussian curvature MSs (CMSs) to identify damage in plates; the method is applicable and robust to MSs associated with low and high elastic modes on dense and coarse measurement grids. A multi-scale discrete differential-geometry scheme is proposed to calculate principal, mean and Gaussian CMSs associated with a MS of a plate, which can alleviate adverse effects of measurement noise on calculating the CMSs. Principal, mean and Gaussian CMSs of a damaged plate and those of an undamaged one are used to yield four curvature damage indices (CDIs), including Maximum-CDIs, Minimum-CDIs, Mean-CDIs and Gaussian-CDIs. Damage can be identified near regions with consistently higher values of the CDIs. It is shown that a MS of an undamaged plate can be well approximated using a polynomial with a properly determined order that fits a MS of a damaged one, provided that the undamaged plate has a smooth geometry and is made of material that has no stiffness and mass discontinuities. New fitting and convergence indices are proposed to quantify the level of approximation of a MS from a polynomial fit to that of a damaged plate and to determine the proper order of the polynomial fit, respectively. A MS of an aluminum plate with damage in the form of a machined thickness reduction area was measured to experimentally investigate the effectiveness of the proposed CDIs in damage identification; the damage on the plate was successfully identified.

We seek to optimize Ionic liquids (ILs) for application to redox flow batteries. As part of this effort, we have developed a computational method for suggesting ILs with high conductivity and low viscosity. Since ILs consist of cation-anion pairs, we consider a method for treating ILs as pairs using product descriptors for QSPRs, a concept borrowed from the prediction of protein-protein interactions in bioinformatics. We demonstrate the method by predicting electrical conductivity, viscosity, and melting point on a dataset taken from the ILThermo database on June 18th, 2014. The dataset consists of 4,329 measurements taken from 165 ILs made up of 72 cations and 34 anions. We benchmark our QSPRs on the known values in the dataset then extend our predictions to screen all 2,448 possible cation-anion pairs in the dataset.

Kinetic models have been developed to understand the manufacturing of polymeric foams, which evolve from low viscosity Newtonian liquids, to bubbly liquids, finally producing solid foam. Closed-form kinetics are formulated and parameterized for PMDI-10, a fast curing polyurethane, including polymerization and foaming. PMDI-10 is chemically blown, where water and isocyanate react to form carbon dioxide. The isocyanate reacts with polyol in a competing reaction, producing polymer. Our approach is unique, although it builds on our previous work and the polymerization literature. This kinetic model follows a simplified mathematical formalism that decouples foaming and curing, including an evolving glass transition temperature to represent vitrification. This approach is based on IR, DSC, and volume evolution data, where we observed that the isocyanate is always in excess and does not affect the kinetics. The kinetics are suitable for implementation into a computational fluid dynamics framework, which will be explored in subsequent articles. © 2017 American Institute of Chemical Engineers AIChE J, 63: 2945–2957, 2017.

This study uses the open-source wave energy converter simulator (WEC-Sim) code to model the Columbia Power Technologies SeaRay 1:7 scale WEC. WEC-Sim is intended to run quickly on standard desktop equipment and provide a very gentle learning curve for WEC modeling. This paper focuses on the linear implementation of WEC-Sim as that requires the least simulation time and is often the starting point for basic system design. WEC-Sim results are compared against the SeaRay experimental data. Two studies were conducted: A comparison of WEC-Sim predications versus experimental data across 285 trials of varying sea states to determine the overall average power and energy production; and a determination of WEC-Sim's accuracy in predicting the experimental ranges of position, speed, torque, and power. The study of average power production across many sea states shows that the WEC-Sim predicts the average power of the aft float well, within 15%, but the error in the fore float is larger at 34%. The error in total predicted power is 24%. The detailed analysis of range of motion shows WEC-Sim predicted 95th percentile outliers (which dominate the design considerations) in position, speed, and torque by +15%, +14%, and +17%, respectively, for the fore float and - 1%, - 9%, and -6%, respectively, for the aft float.

Neutron sensing is critical in civilian and military applications. Conventional neutron sensors are limited by size, weight, cost, portability and helium supply. Here the microfabrication of gadolinium (Gd) conversion material-based heterojunction diodes for detecting thermal neutrons using electrical signals produced by internal conversion electrons (ICEs) is described. Films with negligible stress were produced at the tensile-compressive crossover point, enabling Gd coatings of any desired thickness by controlling the radiofrequency sputtering power and using the zero-point near p(Ar) of 50 mTorr at 100 W. Post-deposition Gd oxidation-induced spallation was eliminated by growing a residual stress-free 50 nm neodymium-doped aluminum cap layer atop Gd. The resultant coatings were stable for at least 6 years, demonstrating excellent stability and product shelf-life. Depositing Gd directly on the diode surface eliminated the air gap, leading to a 200-fold increase in electron capture efficiency and facilitating monolithic microfabrication. The conversion electron spectrum was dominated by ICEs with energies of 72, 132 and 174 keV. Results are reported for neutron reflection and moderation by polyethylene for enhanced sensitivity, and γ- and X-ray elimination for improved specificity. The optimal Gd thickness was 10.4 μm for a 300 μm-thick partially depleted diode of 300 mm 2 active surface area. Fast detection (within 10 min) at a neutron source-to-diode distance of 11.7 cm was achieved with this configuration. All ICE energies along with γ-ray and K α,β X-rays were modeled to emphasize correlations between experiment and theory. Semi-conductor thermal neutron detectors offer advantages for field-sensing of radioactive neutron sources.

Conventional signal processing to estimate radar Doppler frequency often assumes uniform pulse/sample spacing. This is for the convenience of t he processing. More recent performance enhancements in processor capability allow optimally processing nonuniform pulse/sample spacing, thereby overcoming some of the baggage that attends uniform sampling, such as Doppler ambiguity and SNR losses due to sidelobe control measures.

A theoretical comparison is made of the “well to waves” (WTW) greenhouse gas (GHG) and criteria pollutant emissions from the SF-BREEZE high-speed hydrogen PEM fuel cell ferry and the VALLEJO ferry powered by traditional diesel engine technology but constrained to Tier 4 emissions standards. The emissions were calculated for a common maritime mission, the current ferry route between Vallejo CA and San Francisco CA. Calculations are made of the energy required for the SF-BREEZE and VALLEJO to perform the mission route profile. The SF-BREEZE requires 10.1% more fuel energy than the VALLEJO, primarily due to the SF-BREEZE being heavier. Estimates are made for the SF-BREEZE GHG emissions associated with five LH2 fuel production pathways including renewable and non-renewable (fossil-fuel based) methods. Estimates are also made for GHG emissions associated with fossil-diesel production and delivery as well as those for biodiesel, which can be considered a renewable “drop-in” fuel replacement for conventional diesel fuel. We find that the GHG emissions for the SF-BREEZE using non-renewable LH2 are significantly higher than for the Tier 4 diesel-fueled VALLEJO on a per passenger basis. However, using renewable LH2, the GHG emissions for the SF-BREEZE ferry are reduced 75.8% compared to the diesel-fueled VALLEJO operating at Tier 4 emissions standards. We also compare the criteria pollutant emissions (NOx, HC, PM10) for the SF-BREEZE to that of the VALLEJO held to Tier 4 emissions standards fueled by diesel fuel or biodiesel. Hydrogen PEM fuel cell technology dramatically reduces NOx and HC emissions below the most advanced Tier 4 criteria pollutant emissions requirements regardless of whether the LH2 is made by NG reforming or via water electrolysis using 70% renewable energy. Renewable LH2 made with greater than 84% renewable process energy is needed to also drop the SF-BREEZE PM10 emissions below that of Tier 4 for high-speed fuel cell ferry transportation. Overall, the results show that operating a hydrogen fuel cell ferry on nearly 100% renewable hydrogen provides the dramatic reduction in GHG and criteria pollutant emissions commensurate with the problems of global climate change and maritime air pollution worldwide.

A solenoid valve system and the ability to remotely control devices were added to the transparent nozzle experimental setup. The remote control of the devices allow a user to completely control the experiment via a computer interface. The user can collect data (low speed data acquisition of pressure and temperature and high speed data acquisition of voltage), set injection pressure of the system, and control timing of triggering solenoids, data collection, cameras and injection. The solenoid valve system was shown to work properly and allow for the simulation of engine expansion by cutting off the intake flow of pressure and opening the exhaust flow to a vent. The solenoid valve setup was also shown to help with the problems of splash back and air bubbles forming inside the sack and nozzle tip.

Coincident loop transient induction wireline logging is examined as the borehole analog of the well-known land and airborne time-domain electromagnetic (EM) method. The concept of whole-space late-time apparent resistivity is modified from the half-space version commonly used in land and airborne geophysics and applied to the coincident loop voltages produced from various formation, borehole, and invasion models. Given typical tool diameters, off-time measurements with such an instrument must be made on the order of nanoseconds to microseconds - much more rapidly than for surface methods. Departure curves of the apparent resistivity for thin beds, calculated using an algorithm developed to model the transient response of a loop in a multilayered earth, indicate that the depth of investigation scales with the bed thickness.Modeled resistivity logs are comparable in accuracy and resolution with standard frequency-domain focused induction logs. However, if measurement times are longer than a few microseconds, the thicknesses of conductors can be overestimated, whereas resistors are underestimated. Thin-bed resolution characteristics are explained by visualizing snapshots of the EM fields in the formation, where a conductor traps the electric field while two current maxima are produced in the shoulder beds surrounding a resistor. Radial profiling is studied using a concentric cylinder earth model. Results found that true formation resistivity can be determined in the presence of either oil- or water-based mud, although in the latter case, measurements must be taken several orders of magnitude later in time. The ability to determine true formation resistivity is governed by the degree that the EM field heals after being distorted by borehole fluid and invasion, a process visualized and particularly evident in the case of conductive water-based mud.

Abstract not provided.

This paper describes our work over the past few years to use tools from quantum chemistry to describe electronic structure of nanoelectronic devices. These devices, dubbed "artificial atoms", comprise a few electrons, con ned by semiconductor heterostructures, impurities, and patterned electrodes, and are of intense interest due to potential applications in quantum information processing, quantum sensing, and extreme-scale classical logic. We detail two approaches we have employed: nite-element and Gaussian basis sets, exploring the interesting complications that arise when techniques that were intended to apply to atomic systems are instead used for artificial, solid-state devices.

Abstract not provided.

The silicon metal-oxide-semiconductor (MOS) material system is technologically important for the implementation of electron spin-based quantum information technologies. Researchers predict the need for an integrated platform in order to implement useful computation, and decades of advancements in silicon microelectronics fabrication lends itself to this challenge. However, fundamental concerns have been raised about the MOS interface (e.g. trap noise, variations in electron g-factor and practical implementation of multi-QDs). Furthermore, two-axis control of silicon qubits has, to date, required the integration of non-ideal components (e.g. microwave strip-lines, micro-magnets, triple quantum dots, or introduction of donor atoms). In this paper, we introduce a spin-orbit (SO) driven singlet- triplet (ST) qubit in silicon, demonstrating all-electrical two-axis control that requires no additional integrated elements and exhibits charge noise properties equivalent to other more model, but less commercially mature, semiconductor systems. We demonstrate the ability to tune an intrinsic spin-orbit interface effect, which is consistent with Rashba and Dresselhaus contributions that are remarkably strong for a low spin-orbit material such as silicon. The qubit maintains the advantages of using isotopically enriched silicon for producing a quiet magnetic environment, measuring spin dephasing times of 1.6 μs using 99.95% ²⁸Si epitaxy for the qubit, comparable to results from other isotopically enhanced silicon ST qubit systems. This work, therefore, demonstrates that the interface inherently provides properties for two-axis control, and the technologically important MOS interface does not add additional detrimental qubit noise. isotopically enhanced silicon ST qubit systems

We introduce a silicon metal-oxide-semiconductor quantum dot structure that achieves dot-reservoir tunnel coupling control without a dedicated barrier gate. The elementary structure consists of two accumulation gates separated spatially by a gap, one gate accumulating a reservoir and the other a quantum dot. Control of the tunnel rate between the dot and the reservoir across the gap is demonstrated in the single electron regime by varying the reservoir accumulation gate voltage while compensating with the dot accumulation gate voltage. The method is then applied to a quantum dot connected in series to source and drain reservoirs, enabling transport down to the single electron regime. Finally, tuning of the valley splitting with the dot accumulation gate voltage is observed. This split accumulation gate structure creates silicon quantum dots of similar characteristics to other realizations but with less electrodes, in a single gate stack subtractive fabrication process that is fully compatible with silicon foundry manufacturing.

The ability to tune the steric envelope through redox events post-synthetically or in tandem with other chemical processes is a powerful tool that could assist in enabling new catalytic methodologies and understanding potential pitfalls in ligand design. The α-diimine ligand, dmp-BIAN, exhibits the peculiar and previously unreported feature of varying steric profiles depending on oxidation state when paired with a main group element. A study of the factors that give rise to this behaviour as well as its impact on the incorporation of other ligands is performed.

Metal hydride films have been observed to crack during production and use, prompting mechanical property studies of scandium deuteride films. The following focuses on elastic modulus, fracture, and size effects observed in the system for future film mechanical behavior modeling efforts. Scandium deuteride films were produced through the deuterium charging of electron beam evaporated scandium films using X-ray diffraction, scanning Auger microscopy, and electron backscatter diffraction to monitor changes in the films before and after charging. Scanning electron microscopy, nanoindentation, and focused ion beam machined micropillar compression tests were used for mechanical characterization of the scandium deuteride films. The micropillars showed a size effect for flow stress, indicating that film thickness is a relevant tuning parameter for film performance, and that fracture was controlled by the presence of grain boundaries. Elastic modulus was determined by both micropillar compression and nanoindentation to be approximately 150 GPa, Fracture studies of bulk film channel cracking as well as compression induced cracks in some of the pillars yielded a fracture toughness around 1.0 MPa-m1/2. Preliminary Weibull distributions of fracture in the micropillars are provided. Despite this relatively low value of fracture toughness, scandium deuteride micropillars can undergo a large degree of plasticity in small volumes and can harden to some degree, demonstrating the ductile and brittle nature of this material

We evaluate the acoustic coda phase delay method for estimating changes in atmospheric phenomena in realistic environments. Previous studies verifying the method took place in an environment with negligible wind. The equation for effective sound speed, which the method is based upon, shows that the influence of wind is equal to the square of temperature. Under normal conditions, wind is significant and therefore cannot be ignored. Results from this study con rm the previous statement. The acoustic coda phase delay method breaks down in non-ideal environments, namely those where wind speed and direction varies across small distances. We suggest that future studies make use of gradiometry to better understand the effect of wind on the acoustic coda and subsequent phase delays.

Keto-hydroperoxides are reactive partially oxidized intermediates that play a central role in chain-branching reactions during the low-temperature oxidation of hydrocarbons. In this Perspective, we outline how these short lived species can be detected, identified, and quantified using integrated experimental and theoretical approaches. The procedures are based on direct molecular-beam sampling from reactive environments, followed by mass spectrometry with single-photon ionization, identification of fragmentation patterns, and theoretical calculations of ionization thresholds, fragment appearance energies, and photoionization cross sections. Using the oxidation of neo-pentane and tetrahydrofuran as examples, the individual steps of the experimental approaches are described in depth together with a detailed description of the theoretical efforts. For neo-pentane, the experimental data are consistent with the calculated ionization and fragment appearance energies of the keto-hydroperoxide, thus adding confidence to the analysis routines and the employed levels of theory. For tetrahydrofuran, multiple keto-hydroperoxide isomers are possible due to the presence of nonequivalent O₂ addition sites. Despite this additional complexity, the experimental data allow for the identification of two to four keto-hydroperoxides. Mole fraction profiles of the keto-hydroperoxides, which are quantified using calculated photoionization cross sections, are provided together with estimated uncertainties as function of the temperature of the reactive mixture and can serve as validation targets for chemically detailed mechanisms.

This work uses market analysis and simulation to explore the potential impact of workplace and similarly convenient away-from-home charging infrastructure (AFHCI) in reducing US light duty vehicle (LDV) petroleum use and greenhouse gas emissions. The ParaChoice model simulates the evolution of LDV sales, fuel use, and emissions through 2050, considering consumer responses to different options of electric range extension made available through AFHCI, fraction of the population with access, and delay in infrastructure implementation. Results indicate that providing a greater fraction of the population access to level 1 AFHCI for a full workday may provide more benefit than providing level 2 charging to a lesser fraction. This result holds even considering the fraction of the population without at-home charging. Moreover, delays in infrastructure implementation have no substantial drawbacks for long term petroleum use reduction and EV adoption, though delays will impact short term gains.

Stochastic economic dispatch models address uncertainties in forecasts of renewable generation output by considering a finite number of realizations drawn from a stochastic process model, typically via Monte Carlo sampling. Accurate evaluations of expectations or higher order moments for quantities of interest, e.g., generating cost, can require a prohibitively large number of samples. We propose an alternative to Monte Carlo sampling based on polynomial chaos expansions. These representations enable efficient and accurate propagation of uncertainties in model parameters, using sparse quadrature methods. We also use Karhunen-Loève expansions for efficient representation of uncertain renewable energy generation that follows geographical and temporal correlations derived from historical data at each wind farm. Considering expected production cost, we demonstrate that the proposed approach can yield several orders of magnitude reduction in computational cost for solving stochastic economic dispatch relative to Monte Carlo sampling, for a given target error threshold.

Crude oil storage caverns at the United States Strategic Petroleum Reserve are depressurized for well workovers . The depressurization changes the forces within the salt around the cavern resulting in increased cavern closure rate, changes in neighboring cavern behaviors, and possible surface subsidence. These effects are all associated with changes within the salt around the cavern. Conclusions about the effects at the Strategic Petroleum Reserve include: the majority of cavern volume is lost at the start of a workover; two behaviors, one an increase in pressurization rate and one a tracking of the workover cavern pressure, are seen in neighboring caverns; surface subsidence must take into account recent workovers for accurate site-wide evaluation. Impacts on cavern integrity and well integrity were not assessed at this time, modeling for integrity will be informed by the results of this study.

Population and sample databases were created with FAA Airworthiness Directives (AD) from 2000 to 2017 to identify failure points in the aircraft industry. Three linear models were created using these databases to find trends that could inform decision makers about the general nature of fleet recalls. The first relates the percent of the fleet affected to the subsystem listed in the AD, the second relates the severity of damage to the aircraft with respect to the subsystem of the aircraft, and the third relates the age of the aircraft to the time of the AD. These models concluded that younger aircraft experience more severe recalls, for all aircraft the severity of damage decreased as more of the fleet was affected by an AD, and active systems experience more severe ADs than passive systems. These trends show that there are significant relationships that exist that can be used in other areas of design.

The goal of the DOE OE ESS Safety Roadmap1 is to foster confidence in the safety and reliability of energy storage systems. There are three interrelated objectives to support the realization of that goal: research, codes and standards and communication/coordination. The objective focused on codes and standards is To apply research and development to support efforts that are focused on ensuring that codes and standards are available to enable the safe implementation of energy storage systems in a comprehensive, non-discriminatory and science-based manner. The following activities are intended to support that objective and realization of the goal: a. Review and assess codes and standards which affect the design, installation, and operation of ESS systems. b. Identify gaps in knowledge that require research and analysis that can serve as a basis for criteria in those codes and standards. c. Identify areas in codes and standards that are potentially in need of revision or enhancement and can benefit from activities conducted under research and development. d. Develop input for new or revisions to existing codes and standards through individual stakeholders, facilitated task forces, or through laboratory staff supporting these efforts. The purpose of this document is to support the above activities by providing information on current and upcoming efforts being conducted by U.S. standards developing organizations (SDOs) and other entities that are focused on energy storage system safety.

This Safety Assessment (SA) documents the hazard analysis conducted for the Scaled Wind Farm Technology (SWiFT) Facility. The Sandia National Laboratories (SNL) Authorization Basis process requires Safety Assessment documents for all moderate-hazard industrial facilities. Together with the Primary Hazard Screening (PHS) Document [SNL11A00204), the SA documents the SWiFT safety basis, which is defined as the safety analysis and hazard controls that provide reasonable assurance that a DOE facility can be operated in a manner that adequately protects the workers, collocated/onsite workers, the public, and the environment. The SA specifically addresses the potential impact of hazards on the worker, collocated worker, and public.