Through a series of measurements with a high purity germanium detector, we have established that the past presence of neutron emitting material can be detected by the decay of activation products in aluminum containers, tungsten shielding, and concrete floors even several days after last exposure. The time since last exposure can also be estimated by the gamma-ray detection rate. These findings may lead to interesting new CONOPS in the detection of illicit SNM or the verification of the absence (or presence) of SNM containing objects in facilities and/or transit even after the material has been removed.
Angle of incidence response of a photovoltaic module describes its light gathering capability when incident sunlight is at an orientation other than normal to the module's surface. At low incident angles (i.e. close to normal), most modules have similar responses. However, at increasing incident angles, reflective losses dominate response and relative module performance becomes differentiated. Relative performance in this range is important for understanding the potential power output of utility - scale ph otovoltaic systems. In this report, we document the relative angle of incidence response of four utility - grade panels to each other and to four First Solar modules. We found that response was nearly identical between all modules up to an incident angle of ~55°. At higher angles, differences of up to 5% were observed. A module from Yingli was the best performing commercial module while a First Solar test module with a non - production anti - reflective coating was the best overall performer. This page left blank
This proposal is focused on the multidisciplinary, exploratory study of highly selective materials for distinguishing peaceful nuclear facilities from clandestine nuclear weapons development. In particular, we are focused on iodine fission off-gas species. This is a 1-year project; herein is the final FY18 report on the project. The project was divided into four Tasks: speciation, flowsheets, fission gas adsorption materials, and detection devices. We successfully addressed all four tasks and reported on them during this year's quarterly reports. This final report will serve as a summary of the accomplishments.
The goal for this effort is a validated method which can be used to implement an updated physical security regime to optimize the physical security at domestic nuclear power plants (existing and future). It is the intent for the evaluation recommendations to provide the technical basis for an optimized plant security posture, which could consider reduce conservatisms in that posture, and potentially reduce security costs for the nuclear industry while meeting all security requirements.
This paper looks at the performance of residential refrigeration units in off-grid photovoltaic and small wind hybrid (PV/wind) systems with battery storage. Off grid hybrid power systems, dispatched by Navajo Tribal Utility Authority (NTUA), allow Navajo Nation residents in rural areas to have the benefits of electricity. On the Navajo Nation, the rural and rugged nature of the land results in a high capital cost to connecting a house to the grid. In this case, a hybrid PV/wind power generation system may be used at a much lower cost to the customer. In providing affordable power systems to customers, the systems are designed to provide adequate power for use. This requires a constant conservative use of electricity. For systems with refrigerators which are large alternating current (AC) loads, there are performance issues that arise. NTUA reports that new energy star rated refrigerators have performance issues in working with these off grid systems. This paper looks at ways to improve the performance of these systems with the use of a refrigeration unit. This involves looking at conventional refrigerators with its operation. This paper also looks at alternative methods of refrigeration. Also, the power system is looked at to increase the performance in maintaining a proper balance of the system. Lastly, solutions will be recommended to solve the refrigeration issues faced by NTUA.
This document provides analysis and proposed modifications to correct current issues at Building 1090. Electrical modifications will add additional emergency Iighting in Labs 170, 174, 178, 182, 184, 186, and 190, and back-up power for the exhaust systems, fume hood lighting and exhaust system controls during a power outage. Mechanical modifications will address building pressurization between the lab and office areas, and replacement of corroded exhaust ductwork and fume hoods related to boil-off operations of corrosive chemicals. Mechanical modifications include the installation of a dedicated, chemical boil-off exhaust fan and ductwork to support corrosive boil-off operations in Lab 184. It should be noted that the proposed solution increases the overall building exhaust demand, also increasing the supply air needed. Electrical modifications include the installation of an uninterruptible power supply (UPS) to provide power to the exhaust fan, controls, and fume hoods to allow safe exit from Laboratory 186 during a power outage. The existing lighting inverter will also be replaced with a larger model to support additional emergency lighting within the labs. Architectural modifications include exterior doors on the east wall of the IDR room. An additional door in the corridor west of Lab 184 will provide direct access to Lab 186 without entering a common building corridor. Lab casework will be modified as-required to accommodate the new layout.
Renewable energy has grown throughout the years. It is not just something for today. With the United States power electrical grid being 100 plus years old, renewable energy is the future. There are many different types of renewable energy. Solar photovoltaic array units and wind turbines seem to be the most common community scale renewable energy systems. There are new solar and wind farms popping up in more and more places each day. It is said that installing the farms is a fast process as compared to dotting the "i's" and crossing the "t's" (paper work), which is really the most time-consuming part of the entire project. During the internship at Sandia, the Indian Energy interns attended many field visits to various tribal reservations. On these field visits, the interns were able to experience first-hand some amazing renewable energy plans and projects which have now become a reality. With each site visit, the success of tribal projects is seen where hard work and persistence pays off. It brings joy to see these tribes making their dreams a reality. It is heartwarming to hear the stories of why the tribe chose to bring renewable projects to their people. It is also very informative because the tribal hosts encourage as many questions as can be asked. The field visits are what make ideas possible and to dream of what could be pursued. Research is a big part making these goals and dreams a reality. Without the field visits and knowledge shared by the tribal staff and leaders, a relevant research topic would have been difficult to focus on. Returning for a second summer as an intern at Sandia National Laboratories' Indian Energy program, several research topics were considered. Ultimately, this research paper's focus is to incorporate renewable energy specifically to take care of Mother Nature as well as the Turtle Mountain Band of Chippewa Indian people. There have been many deaths on North Dakota Highway 281, which it is the main road of the Turtle Mountain Band of Chippewa reservation. The highway has a high volume of traffic every day, in addition to many people who frequently walk this road. There is no walking or bike path along the road; most people tend to walk the shoulders of the road. This research paper is a way to help protect these pedestrians with an idea of lighting the highway from the west end of Belcourt to one of are housing developments that is 5.34 miles to the west of town. This research paper will look at the various types of street lighting methods and provide recommendations for a suitable and economical project.
Navajo (Diné) tribal members experience alarming rates of diabetes and food insecurity on the reservation. Increasing involvement with food production through gardening is a crucial step to rebuilding Diné food systems and improving the health of Navajos. The main challenges are drought, lack of available land, limited food production knowledge, and large up-front costs. However, implementing community-based gardens would help alleviate land space issues, leverage community knowledge, and shift financial responsibility to local community level or chapter level. Greenhouses are advantageous because they reduce water consumption and allow for year-round production, but require energy intensive heating, ventilation, and air conditioning (HVAC) systems. Therefore, the purpose of this paper is to compare a propane heating and evaporative cooling HVAC system to a ground source heat pump (GSHP). Using EnergyPlus to simulate annual energy loads, this paper compares the financial feasibility and environmental impact of each system. The operating cost of GSHPs was found to be 57% — 72% less than traditional HVAC systems based on location and fuel prices. Additionally, GSHPs required 72% — 90% less water and emitted 35% — 69% less carbon dioxide annually. Given the large up-front cost of GSHPs, conservative estimates showed payback periods from 5.2 — 10.8 years when using renewable energy grants. A life cycle cost analysis over 20 years showed greenhouses with GSHPs could cost $1,272 — $1,605 per year or 27% — 44% less than traditional HVAC systems. Tax revenue for chapters showed that funding is available to carry out such projects. Food produced using GSHP systems was found to cost $2.26 — $2.30 per daily serving of fruit and vegetables, which is competitive with grocery store prices. More importantly, greenhouses equipped with GSHPs present a compelling case because they cost less to operate and are more environmentally friendly than traditional HVAC systems. Future work should focus on adding a photovoltaic (PV) and battery storage system, which would completely eliminate HVAC water consumption and carbon dioxide emissions.
Walton, Chris C.; Pardini, Tom; Brejnholt, Nicolai F.; Ayers, Jay J.; Mccarville, 1.; Pickworth, Louisa A.; Bradley, David K.; Decker, Todd A.; Hau-Riege, Stefan P.; Hill, Randal M.; Pivovaro, Michael J.; Soufl, Regina; Author, No; Vogel, Julia K.; Bell, Perry M.; Ampleford, David J.; Fein, Jeffrey R.; Ball, Christopher R.; Bourdon, Christopher; Romaine, Suzanne; Ames, Andrew O.; Bruni, Ricardo J.; Kilaru, Kiranmayee; Roberts, Oliver J.; Ramsey, Brian D.
Previously published calculations predict that the "staged z-pinch" (SZP) can achieve 400 MJ of fusion yield on a Z-class machine. The SZP is touted to need no external preheat mechanism and no external pre-magnetization method. Instead, it is claimed that the imploding liner can adequately "shock preheat" the fuel and magnetic field diffusion through the liner can adequately magnetize the fuel. In this paper, we analyze a number of published SZP calculations and demonstrate that the calculations have major errors - the computer code used to do the calculations does not appear to be accurately solving the physical model it is intended to solve. A variety of independent analyses lead to this conclusion. This conclusion is confirmed by detailed one-dimensional magnetohydrodynamic (MHD) calculations conducted on different computer codes using a variety of proposed SZP operating parameters. Although using parameters similar or identical to the published calculations, our MHD calculations do not reach fusion conditions; there is no conceivable modification of the parameters that would lead to high-gain fusion conditions using these other codes. Our analyses and a review of the magnetized target parameter space leads to further conclusion that the SZP should not be considered to be a potential high-gain fusion source.
Despite the increasing number of small scientific balloon missions with payloads in the gram-to- kilogram mass range, little is known about the injury risk they pose to humans on the ground. We investigated the risk of head injury using the head injury criterion (HIC) from impact with a 1.54 kg (3.40 pound) payload. Study parameters were impact speeds of 670, 1341, and 2012 cm s-1 (15, 30, and 45 mph) and protective padding wall thicknesses between zero and 10 cm (3.9 inch). Padding provided meaningful reductions of injury risk outcomes at all speeds. The maximum risk of AIS 3+ injury was approximately 3.6% (HIC 249) for the 670 cm s-1 (15 mph) case with 0.5 cm (0.2 inch) of padding, 34% (HIC 801) for the 1341 cm s-1 (30 mph) case with 3.0 cm (1.2 inch) of padding, and 67% (HIC 1147) for the 2012 cm s-1 (45 mph) case with 7.0 cm (2.8 inch) of padding. Adding 1.0 cm (0.39 inch) of padding to these two latter cases reduced AIS 3+ injury risk to approximately 13% (HIC 498) and 37% (HIC 835), respectively. Public safety can be increased when balloon operators use padded payload enclosures as adjuncts to parachutes.
We recently developed a one-dimensional imager of neutrons on the Z facility. The instrument is designed for Magnetized Liner Inertial Fusion (MagLIF) experiments, which produce D-D neutrons yields of ∼3 × 1012. X-ray imaging indicates that the MagLIF stagnation region is a 10-mm long, ∼100-μm diameter column. The small radial extents and present yields precluded useful radial resolution, so a one-dimensional imager was developed. The imaging component is a 100-mm thick tungsten slit; a rolled-edge slit limits variations in the acceptance angle along the source. CR39 was chosen as a detector due to its negligible sensitivity to the bright x-ray environment in Z. A layer of high density poly-ethylene is used to enhance the sensitivity of CR39. We present data from fielding the instrument on Z, demonstrating reliable imaging and track densities consistent with diagnosed yields. For yields ∼3 × 1012, we obtain resolutions of ∼500 μm.
LiXFePO4 (0 < X < 1) is one of the most well-studied cathode battery materials and is notable for its large miscibility gap. Although its phase-separating behaviors under equilibrium conditions have been well documented, recent research has shown that phase separation is suppressed at elevated rates of lithium insertion and removal. Specifically, LiXFePO4 exhibits a nonequilibrium solid solution behavior at elevated cycling rates. This article reviews recent research on nonequilibrium solid solution in LiXFePO4; these insights have been largely enabled by operando characterization techniques. Such studies have not only unambiguously confirmed the existence of this solid solution, but also show how surface reaction and diffusion kinetics ultimately affect phase separation and other spatially nonuniform lithiation and delithiation behavior.
File fragment classification is an important step in the task of file carving in digital forensics. In file carving, files must be reconstructed based on their content as a result of their fragmented storage on disk or in memory. Existing methods for classification of file fragments typically use hand-engineered features, such as byte histograms or entropy measures. In this paper, we propose an approach using sparse coding that enables automated feature extraction. Sparse coding, or sparse dictionary learning, is an unsupervised learning algorithm, and is capable of extracting features based simply on how well those features can be used to reconstruct the original data. With respect to file fragments, we learn sparse dictionaries for n-grams, continuous sequences of bytes, of different sizes. These dictionaries may then be used to estimate n-gram frequencies for a given file fragment, but for significantly larger n-gram sizes than are typically found in existing methods which suffer from combinatorial explosion. To demonstrate the capability of our sparse coding approach, we used the resulting features to train standard classifiers, such as support vector machines over multiple file types. Experimentally, we achieved significantly better classification results with respect to existing methods, especially when the features were used in supplement to existing hand-engineered features.
The apparent ion temperature and neutron-reaction history are important characteristics of a fusion plasma. Extracting these quantities from a measured neutron-time-of-flight signal requires accurate knowledge of the instrument response function (IRF). This work describes a novel method for obtaining the IRF directly for single DT neutron interactions by utilizing n-alpha coincidence. The t(d,α)n nuclear reaction was produced at Sandia National Laboratories' Ion Beam Laboratory using a 300 keV Cockcroft-Walton generator to accelerate a 2.5 μA beam of 175 keV D+ ions into a stationary ErT2 target. The average neutron IRF was calculated by taking a time-corrected average of individual neutron events within an EJ-228 plastic scintillator. The scintillator was coupled to two independent photo-multiplier tubes operated in the current mode: a Hamamatsu 5946 mod-5 and a Photek PMT240. The experimental setup and results will be discussed.
In engineering practice, models are typically kept as simple as possible for ease of setup and use, computational efficiency, maintenance, and overall reduced complexity to achieve robustness. In solid mechanics, a simple and efficient constitutive model may be favored over one that is more predictive, but is difficult to parameterize, is computationally expensive, or is simply not available within a simulation tool. In order to quantify the modeling error due to the choice of a relatively simple and less predictive constitutive model, we adopt the use of a posteriori model-form error-estimation techniques. Based on local error indicators in the energy norm, an algorithm is developed for reducing the modeling error by spatially adapting the material parameters in the simpler constitutive model. The resulting material parameters are not material properties per se, but depend on the given boundary-value problem. As a first step to the more general nonlinear case, we focus here on linear elasticity in which the “complex” constitutive model is general anisotropic elasticity and the chosen simpler model is isotropic elasticity. The algorithm for adaptive error reduction is demonstrated using two examples: (1) A transversely-isotropic plate with hole subjected to tension, and (2) a transversely-isotropic tube with two side holes subjected to torsion.
Triplet sets of replaceable graphite rod collector probes (CPs), each with collection surfaces on opposing faces and oriented normal to the magnetic field, were inserted at the outboard mid-plane of DIII-D to study divertor tungsten (W) transport in the Scrape-Off Layer (SOL). Each CP collects particles along field lines with different parallel sampling lengths (determined by the rod diameters and SOL transport) giving radial profiles from the main wall inward to R-Rsep ∼ 6 cm. The CPs were deployed in a first-of-a-kind experiment using two toroidal rings of distinguishable isotopically enriched, W-coated divertor tiles installed at 2 poloidal locations in the divertor. Post-mortem Rutherford backscatter spectrometry of the surface of the CPs provided areal density profiles of elemental W coverage. Higher W content was measured on the probe side facing along the field lines toward the inner target indicating higher concentration of W in the plasma upstream of the CP, even though the W-coated rings were in the outer target region of the divertor. Inductively coupled plasma mass spectroscopy validates the isotopic tracer technique through analysis of CPs exposed during L-mode discharges with the outer strike point on the isotopically enriched W coated-tile ring. The contribution from each divertor ring of W to the deposition profiles found on the mid-plane collector probes was able to be de-convoluted using a stable isotope mixing model. The results provided quantitative information on the W source and transport from specific poloidal locations within the lower divertor region.
Uniaxial mechanical testing conducted at room temperature (RT) and 77 K on hydrogen (H)-exposed nickel was coupled with targeted microscopy to evaluate the influence of deformation temperature, and therefore mobile H-deformation interactions, on intergranular cracking in nickel. Results from interrupted tensile tests conducted at cryogenic temperatures (77 K), where mobile H-deformation interactions are effectively precluded, and RT, where mobile H-deformation interactions are active, indicate that mobile H-deformation interactions are not an intrinsic requirement for H-induced intergranular fracture. Moreover, an evaluation of the true strain for intergranular microcrack initiation for testing conducted at RT and 77 K suggests that H which is segregated to grain boundaries prior to the onset of straining dominates the H-induced fracture process for the prescribed H concentration of 4000 appm. Finally, recent experiments suggesting that H-induced fracture is predominately driven by mobile H-deformation interactions, as well as the increased susceptibility of coherent twin boundaries to H-induced crack initiation, are re-examined in light of these new results.
Neural-inspired spike-based computing machines often claim to achieve considerable advantages in terms of energy and time efficiency by using spikes for computation and communication. However, fundamental questions about spike-based computation remain unanswered. For instance, how much advantage do spike-based approaches have over conventionalmethods, and underwhat circumstances does spike-based computing provide a comparative advantage? Simply implementing existing algorithms using spikes as the medium of computation and communication is not guaranteed to yield an advantage. Here, we demonstrate that spike-based communication and computation within algorithms can increase throughput, and they can decrease energy cost in some cases. We present several spiking algorithms, including sorting a set of numbers in ascending/descending order, as well as finding the maximum or minimum ormedian of a set of numbers.We also provide an example application: a spiking median-filtering approach for image processing providing a low-energy, parallel implementation. The algorithms and analyses presented here demonstrate that spiking algorithms can provide performance advantages and offer efficient computation of fundamental operations useful in more complex algorithms.
Nanoporous adsorbents are a diverse category of solid-state materials that hold considerable promise for vehicular hydrogen storage. Although impressive storage capacities have been demonstrated for several materials, particularly at cryogenic temperatures, materials meeting all of the targets established by the U.S. Department of Energy have yet to be identified. In this Perspective, we provide an overview of the major known and proposed strategies for hydrogen adsorbents, with the aim of guiding ongoing research as well as future new storage concepts. The discussion of each strategy includes current relevant literature, strengths and weaknesses, and outstanding challenges that preclude implementation. We consider in particular metal-organic frameworks (MOFs), including surface area/volume tailoring, open metal sites, and the binding of multiple H2 molecules to a single metal site. Two related classes of porous framework materials, covalent organic frameworks (COFs) and porous aromatic frameworks (PAFs), are also discussed, as are graphene and graphene oxide and doped porous carbons. We additionally introduce criteria for evaluating the merits of a particular materials design strategy. Computation has become an important tool in the discovery of new storage materials, and a brief introduction to the benefits and limitations of computational predictions of H2 physisorption is therefore presented. Finally, considerations for the synthesis and characterization of hydrogen storage adsorbents are discussed.
Despite their ubiquity in nanoscale electronic devices, the physics of tunnel barriers has not been developed to the extent necessary for the engineering of devices in the few-electron regime. This problem is of urgent interest, as this is the specific regime into which current extreme-scale electronics fall. Here, we propose theoretically and validate experimentally a compact model for multielectrode tunnel barriers, suitable for design-rules-based engineering of tunnel junctions in quantum devices. We perform transport spectroscopy at approximately T=4 K, extracting effective barrier heights and widths for a wide range of biases, using an efficient Landauer-Büttiker tunneling model to perform the analysis. We find that the barrier height shows several regimes of voltage dependence, either linear or approximately exponential. Effects on threshold, such as metal-insulator transition and lateral confinement, are included because they influence parameters that determine barrier height and width (e.g., the Fermi energy and local electric fields). We compare these results to semiclassical solutions of Poisson's equation and find them to agree qualitatively. Finally, this characterization technique is applied to an efficient lateral tunnel barrier design that does not require an electrode directly above the barrier region in order to estimate barrier heights and widths.
A new Wolter x-ray imager has been developed for the Z machine to study the emission of warm (>15 keV) x-ray sources. A Wolter optic has been adapted from observational astronomy and medical imaging, which uses curved x-ray mirrors to form a 2D image of a source with 5 × 5 × 5 mm3 field-of-view and measured 60-300-μm resolution on-axis. The mirrors consist of a multilayer that create a narrow bandpass around the Mo Kα lines at 17.5 keV. We provide an overview of the instrument design and measured imaging performance. In addition, we present the first data from the instrument of a Mo wire array z-pinch on the Z machine, demonstrating improvements in spatial resolution and a 350-4100× increase in the signal over previous pinhole imaging techniques.
NNSA Order 56XB (Chapter 13.2) requires the Primary Standards Laboratory (PSL) to perform technical surveys on the integrated contractors participating in the NNSA Standards and Calibration Program. In addition to Chapter 13.2, the surveys check for compliance with ISO/IEC 17025 and the PSLM. The PSL Technical Survey is a joint activity of the NNSA and the PSL. The PSL is responsible for the technical portion of the survey and the NNSA is responsible for the quality portion. The Technical Survey report is issued by the NNSA.
The National Nuclear Security Agency (NNSA) created a Minority Serving Institution Partnership Plan (MSIPP) to 1) align investments in a university capacity and workforce development with the NNSA mission to develop the needed skills and talent for NNSA's enduring technical workforce at the laboratories and production plants and 2) to enhance research and education at underrepresented colleges and universities. Out of this effort, MSIPP launched a new program in early FY17 focused on Tribal Colleges and Universities (I'CUs). The following report summarizes the project focus and status update during this reporting period.
This report describes a seedling project in which we developed experimental paradigms for studying patterns of analyst attention to streaming data. The project identified key structure features that can be used to generate appropriate stimuli for nearly any mission domain.
The Grid of the Future was a one-day workshop to discuss a resilient grid for the 21st and 22nd century. The workshop gathered experts from various fields to explore concepts for the electric power grid of the future with an emphasis on improving resilience. The event was co-sponsored by Sandia National Laboratories, the Albuquerque IEEE Section, the University of New Mexico, New Mexico State University, and the Santa Fe Institute. The presenters identified radical changes to the grid that are expected to occur over the next 25-50 years and the role of resilience. The workshop was held at the University of New Mexico on Wednesday, August 22nd, 2018. This report summarizes presentations and discussions from the workshop.
As part of the DOE's multi-laboratory effort to provide analysis and tools to support reconstruction and modernization of the Puerto Rico electric grid, Sandia National Laboratory was tasked with making recommendations for how to use energy storage to support the transmission system. Puerto Rico's electric grid is outdated and still recovering from the 2017 hurricane season, and targeted improvements are needed to restore reliability and to provide resilience for future extreme events. This report examined the most critical near-term issues with the transmission system: frequency regulation and response, and analyzed the impacts of incorporating energy storage systems of varying sizes with the goal of immediately minimizing load shedding while laying the foundation for future renewable energy integration. The analysis concluded that 240 MW/60 MWh of energy storage would stabilize system frequency sufficiently to avoid loss of load for rapid load changes or generation outages up to and including loss of the largest generation unit on the island.
This document serves to guide a researcher through the process of predicting atmospheric conditions in a region of interest utilizing the Weather Research and Forecasting (WRF) model. This documentation is specific to WRF and WRF Preprocessing System (WPS) version 3.8.1. WRF is an atmospheric prediction system designed for meteorological research and numerical atmospheric prediction. In WRF, simulations may be generated utilizing real data or idealized atmospheric conditions. Output from WRF serves as input into the Time-Domain Atmospheric Acoustic Propagation Suite (TDAAPS) which performs staggered-grid finite difference modeling of the acoustic velocity pressure system to produce Green's functions through these atmospheric models.
This report is an assessment of the computational fluid dynamics (CFD) code Fire Dynamics Simulator (FDS), version 6.5.3, using the Model Evaluation Protocol (MEP) for Liquefied Natural Gas (LNG). The MEP consists of model validation and a scientific assessment that encompasses model information and model verification activities. Model validation entails comparison against various field and wind-tunnel trials for LNG and other dense gases with and without obstructions. The results indicate that FDS is generally over-predictive for most of the field scale dense gas releases and cases involving obstructions without requiring a safety factor of 2, however, since there are uncertainties in extrapolating to accident scales a safety factor of 2 (1/2 LFL criteria) may be appropriate. The results of this scientific assessment and prior verification efforts demonstrate the soundness of the numerical techniques and robustness of FDS. The validation results indicate that FDS is suitable for modeling dense gas dispersion with and without obstructions.
Progress towards next-generation internal combustion engine technologies is dramatically hindered by the complexity of both simulating and measuring key processes, such as thermal stratification and soot formation, in an operating prototype. In general, spectroscopic methods for in-operando probing become limitingly complex at the high pressures and temperature encountered in such systems, and numerical methods for simulating device performance become computationally expensive due to the turbulent flow field, detailed chemistry, and range of important length-scales involved. This report presents parallel experimental and theoretical advances to conquer these limitations. We report the development of high pressure and high temperature ultrafast coherent anti-Stokes Raman spectroscopy measurements, up to a pressure and temperature regime relevant to engine conditions. This report also presents theoretical results using a stochastic one-dimensional turbulence (ODT) model providing insight into the local thermochemical state and its consequences by resolving the full range of reaction-diffusion scales in a stochastic model.
A finite element numerical analysis model has been constructed that consists of a realistic mesh capturing the geometries of Big Hill (BH) Strategic Petroleum Reserve (SPR) site using the multi-mechanism deformation (M-D) salt constitutive model and including data taken daily of the wellhead pressure and level of the oil-brine interface. The salt creep rate is not uniform in the salt dome, and creep test data for BH salt is limited. Therefore, a model calibration is necessary to simulate the geomechanical behavior of the salt dome. Cavern volumetric closures of SPR caverns calculated from sonar survey reports are used for the field baseline measurement. The structure factor, A2, and transient strain limit factor, Ko, in the M-D constitutive model are used for model calibration. An A2 value obtained experimentally from the BH salt and Ko value of WIPP salt are used as the baseline values. To adjust the magnitude of A2 and Ko, multiplication factors A2F and KOF are defined, respectively. The A2F and KOF values of the salt dome and salt drawdown layer of elements surrounding each SPR cavern have been determined through a number of back fitting analyses. The trendlines of the predictions and sonar data match up well for BH 101, 103, 104, 106, 110, 111, and 113. The prediction curves are close to the sonar data for BH 102 and 114. However, the prediction curves for BH 105, 107, 108, 109, and 112 are not close to the sonar data. An inconsistency was found in the sonar data, i.e. the sonar measurements of cavern volumes increase with time, during some periods for BH 101, 104, 106, 107, and 112. A follow-up report in 2019 will provide a resolution for these issues.
The goal of the DOE OE Energy Storage System Safety Roadmap 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 (C/S) and communication/coordination. The objective focused on C/S is "To apply research and development to support efforts that refocused 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."
Acid phthalate crystals such as KAP crystals are a method of choice to record x-ray spectra in the soft x-ray regime (E ∼ 1 keV) using the large (001) 2d = 26.63 Å spacing. Reflection from many other planes is possible, and knowledge of the 2d spacing, reflectivity, and resolution for these reflections is necessary to evaluate whether they hinder or help the measurements. Burkhalter et al. [J. Appl. Phys., 52, 4379 (1981)] showed that the (013) reflection has efficiency comparable to the 2nd order reflection (002), and it can overlap the main first order reflection when the crystal bending axis (b-axis) is contained in the dispersion plane, thus contaminating the main (001) measurement in a convex crystal geometry. We present a novel spectrograph concept that makes these asymmetric reflections helpful by setting the crystal b-axis perpendicular to the dispersion plane. In such a case, asymmetric reflections do not overlap with the main (001) reflection and each reflection can be used as an independent spectrograph. Here we demonstrate an achieved spectral range of 0.8-13 keV with a prototype setup. The detector measurements were reproduced with a 3D ray-tracing code.
This Part 2 study examined the microstructural characteristics of braze joints made between two KOVarTM base materials using the filler metals, Ag-xAl, having x = 0, 2, 5, and 10 wt.% Al additions. Brazing processes had temperatures of 965°C (1769°F) and 995°C and brazing times of 5 and 20 min. All brazing was performed under high vacuum.
Acetaldehyde is an important intermediate and a toxic emission in the combustion of fuels, especially for biofuels. To better understand its combustion characteristics, a detailed chemical kinetic model describing the oxidation of acetaldehyde has been developed and comprehensively validated against various types of literature data including laminar flame speeds, oxidation and pyrolysis in shock tubes, chemical structure of premixed flames, and low-temperature oxidation in jet-stirred reactors. To extend the validation range, the chemical structure of a counterflow flame fueled by acetaldehyde at 600 Torr has been measured using vacuum ultra-violet photoionization molecular-beam mass spectrometry. In addition, ignition delay times at 10 atm and 700-1100 K were measured in a rapid compression machine, and a negative temperature coefficient (NTC) behavior was observed. The present kinetic model well reproduces the results of various acetaldehyde combustion experiments covering wide ranges of temperatures (300–2300 K) and pressures (0.02–10 atm), and explains well the observed NTC behavior based on the competition between multiple oxidation pathways for the methyl radicals and their self-recombination forming ethane, a relatively stable species at temperatures below 1000 K.
This report describes research into three health physics parameters used by Launch Safety (LS) for which the appropriate value, distribution, or applicability came into question during preparation of the Mars 2020 LS analysis. These parameters and associated issues include the Dose and Dose Rate Effectiveness Factor (DDREF) and its use in health effects calculations, a methodology for translating projected contamination per unit area into dose to aquatic and terrestrial biota, and plutonium transfer factors for use in ingestion pathway consequence analyses.
Regulatory drivers and market demands for lower pollutant emissions, lower carbon dioxide emissions, and lower fuel consumption motivate the development of cleaner and more fuel-efficient engine operating strategies. Most current production engines use a combination of both in-cylinder and exhaust emissions control strategies to achieve these goals. The emissions and efficiency performance of in-cylinder strategies depend strongly on flow and mixing processes associated with fuel injection and heat losses.
HT-PEMFCs offer advantages over LT-PEMFCs because of their higher operating temperatures. These advantages include higher catalytic activity, higher tolerance to impurities, and easier thermal management. LANL, in collaboration with SNL, has developed phosphate-quaternary ammonium ionpair coordinated proton exchange membranes for use in HT-PEMFCs. Fuel cells made with the ion-pair membranes have the potential to be operated at temperatures above 200 °C, however there is a tendency for the phosphoric acid to evaporate from the electrodes at temperatures above 180 °C. Thus, there is a need to develop an ionomer that can conduct protons at high temperatures and which can be processed into MEAs. Such a polymer also needs to be extremely durable in order to function at low pH, low RH, high temperature conditions.
Adoption of plug-in electric vehicles (PEVs) has expanded over the last few years, yet introduction of PEV smart charging has been stalled due to barriers in communication, controls, and an unclear method for determining the value PEVs will bring to the grid. This project will consider the grid impact of a variety of future scenarios, including adoption of different vehicle types, proliferation of extreme fast charging (xFC), expanded adoption of distributed energy resources (DER), and multiple smart charge management approaches. This project will determine how PEV charging at scale should be managed to avoid negative grid impacts, allow for critical strategies and technologies to be developed, and increase the value for PEV owners, building managers, charge network operators, grid services aggregators, and utilities.
Cybersecurity is essential for interoperable power systems and transportation infrastructure in the US. As the US transitions to transportation electrification, cyber attacks on vehicle charging could impact nearly all US critical infrastructure. This is a growing area of concern as more charging stations communicate to a range of entities (grid operators, vehicles, OEM vendors, etc.), as shown in Figure I.1.1.1. The research challenges are extensive and complicated because there are many end users, stakeholders, and software and equipment vendors. Poorly implemented electric vehicle supply equipment (EVSE) cybersecurity is a major risk to electric vehicle (EV) adoption because the political, social, and financial impact of cyberattacks—or public perception of such—ripples across the industry and has lasting and devastating effects. Unfortunately, there is no comprehensive EVSE cybersecurity approach and limited best practices have been adopted by the EV/EVSE industry. For this reason, there is an incomplete industry understanding of the attack surface, interconnected assets, and unsecured interfaces. Thus, comprehensive cybersecurity recommendations founded on sound research are necessary to secure EV charging infrastructure. This project is providing the automotive industry with a strong technical basis for securing this infrastructure by developing threat models, prioritizing technology gaps, and developing effective countermeasures. Specifically, the team is creating a cybersecurity threat model and performing a technical risk assessment of EVSE assets, so that automotive, charging, and utility stakeholders can better protect customers, vehicles, and power systems in the face of new cyber threats.
This project is part of a multi-lab consortium that leverages U.S. research expertise and facilities at national labs and universities to significantly advance electric drive power density and reliability, while simultaneously reducing cost. The final objective of the consortium is to develop a 100 kW traction drive system that achieves 33 kW/L, has an operational life of 300,000 miles, and a cost of less than $\$6$/kW. One element of the system is a 100 kW inverter with a power density of 100 kW/L and a cost of $\$2.7$/kW. New materials such as widebandgap semiconductors, soft magnetic materials, and ceramic dielectrics, integrated using multi-objective cooptimization design techniques, will be utilized to achieve these program goals. This project focuses on a subset of the power electronics work within the consortium, specifically the design, fabrication, and evaluation of vertical GaN power devices suitable for automotive applications.
Faster combustion improves the efficiency of a diesel engine, and in medium-duty diesel engines, interactions between the fuel sprays and the piston bowl walls play a key role in determining heat-release rates. Stepped-lip pistons can promote the formation of vortices that are correlated with faster, more efficient heat-release, but this behavior is primarily observed for late injection timings at which the engine is not operating at its peak efficiency. The objectives of this part of the project are to explain the physical mechanisms responsible for this phenomenon, to identify measures that may enhance vortex formation, and to quantify the extent to which these measures may improve the engine's thermal efficiency.
A copolymer of maleic anhydride and styrene is functionalized with Diels–Alder (DA) capable pendant groups to enable the study of this material with different crosslink densities. This constituent is synthesized using commercially available starting materials and relatively simple and uncomplicated chemistries which open the possibility for its use in large-scale applications. The 10%, 25%, 50%, and 100% DA nominal crosslinking based on available pendant furan groups on the polymeric component is investigated. The reaction kinetics are monitored using infrared spectroscopy and rheology. Based on the rheological results, carbon nanotube (CNT) incorporation into the DA matrix is explored in order to determine its effects on the complex modulus of the material. This work is meant as a proof of concept for this DA material with the possibility of its incorporation into other commonly used bulk materials and/or adhesives to allow for an easily reversible product formulation.
This report summarizes the work performed under the Sandia LDRD project "Eyes on the Ground: Visual Verification for On-Site Inspection." The goal of the project was to develop methods and tools to assist an IAEA inspector in assessing visual and other information encountered during an inspection. Effective IAEA inspections are key to verifying states' compliance with nuclear non-proliferation treaties. In the course of this work we developed a taxonomy of candidate inspector assistance tasks, selected key tasks to focus on, identified hardware and software solution approaches, and made progress in implementing them. In particular, we demonstrated the use of multiple types of 3-d scanning technology applied to simulated inspection environments, and implemented a preliminary prototype of a novel inspector assistance tool. This report summarizes the project's major accomplishments, and gathers the abstracts and references for the publication and reports that were prepared as part of this work. We then describe work in progress that is not yet ready for publication. Approved for public release; further dissemination unlimited.
This work uses market analysis and simulation to explore the potential of public charging infrastructure to spur US battery electric vehicle (BEV) sales, increase national electrified mileage, and lower greenhouse gas (GHG) emissions. By employing both scenario and parametric analysis for policy driven injection of public charging stations we find the following: (1) For large deployments of public chargers, DC fast chargers are more effective than level 2 chargers at increasing BEV sales, increasing electrified mileage, and lowering GHG emissions, even if only one DC fast charging station can be built for every ten level 2 charging stations. (2) A national initiative to build DC fast charging infrastructure will see diminishing returns on investment at approximately 30,000 stations. (3) Some infrastructure deployment costs can be defrayed by passing them back to electric vehicle consumers, but once those costs to the consumer reach the equivalent of approximately 12¢/kWh for all miles driven, almost all gains to BEV sales and GHG emissions reductions from infrastructure construction are lost.
An analysis of microgrids to increase resilience was conducted for the island of Puerto Rico. Critical infrastructure throughout the island was mapped to the key services provided by those sectors to help inform primary and secondary service sources during a major disruption to the electrical grid. Additionally, a resilience metric of burden was developed to quantify community resilience, and a related baseline resilience figure was calculated for the area. To improve resilience, Sandia performed an analysis of where clusters of critical infrastructure are located and used these suggested resilience node locations to create a portfolio of 159 microgrid options throughout Puerto Rico. The team then calculated the impact of these microgrids on the region's ability to provide critical services during an outage, and compared this impact to high-level estimates of cost for each microgrid to generate a set of efficient microgrid portfolios costing in the range of 218-917M dollars. This analysis is a refinement of the analysis delivered on June 01, 2018.
Started in 2016, the PV Lifetime Project is measuring PV module and system degradation profiles over time with the aim of distinguishing different module types and technology. Outdoor energy monitoring in different climates is supplemented with regular testing under repeatable test conditions indoors. The focus is on the PV module, as well as other hardware components (junction boxes, bypass diodes, and module-level electronics) attached to it. Hardware is installed at Sandia National Laboratories in New Mexico, at the National Renewable Energy Laboratory in Colorado, and at the University of Central Florida. The systems are continuously monitored for DC current and voltage, as well as periodic I-V curves at the string level. In the future, once degradation trends have been identified with more certainty, results will be made available to the public online. This data is expected to enable an increase in the accuracy and precision of degradation profiles used in yield assessments that support investments made in new PV plants. Current practice is to assume that degradation is constant over the life of the system. Forthcoming results in the next few years will help to determine whether this assumption is still appropriate.
There are differences in how cyber-attack, sabotage, or discrete component failure mechanisms manifest within power plants and what these events would look like within the control room from an operator's perspective. This research focuses on understanding how a cyber event would affect the operation of the plant, how an operator would perceive the event, and if the operator's actions based on those perceptions will allow him/her to maintain plant safety. This research is funded as part of Sandia's Laboratory Directed Research and Development (LDRD) program to develop scenarios with cyber induced failure of plant systems coupled with a generic pressurized water reactor plant training simulator. The cyber scenario s w ere developed separately and injected into the simulator operational state to simulate an attack. These scenarios will determine if Nuclear Power Plant (NPP) operators can 1) recognize that the control room indicators were presenting incorrect or erroneous information and 2) take appropriate actions to keep the plant safe. This will also provide the opportunity to assess the operator cognitive workload during such events and identify where improvements might be made. This paper will review results of a pilot study run with NPP operators to investigate performance under various cyber scenarios. The discussion will provide an overview of the approach, scenario selection, metrics captured, resulting insights into operator actions and plant response to multiple scenarios of the NPP system.
Rate coefficients are key quantities in gas phase kinetics and can be determined theoretically via master equation (ME) calculations. Rate coefficients characterize how fast a certain chemical species reacts away due to collisions into a specific product. Some of these collisions are simply transferring energy between the colliding partners, in which case the initial chemical species can undergo a unimolecular reaction: dissociation or isomerization. Other collisions are reactive, and the colliding partners either exchange atoms, these are direct reactions, or form complexes that can themselves react further or get stabilized by deactivating collisions with a bath gas. The input of MEs are molecular parameters: geometries, energies, and frequencies determined from ab initio calculations. While the calculation of these rate coefficients using ab initio data is becoming routine in many cases, the determination of the uncertainties of the rate coefficients are often ignored, sometimes crudely assessed by varying independently just a few of the numerous parameters, and only occasionally studied in detail. In this study, molecular frequencies, barrier heights, well depths, and imaginary frequencies (needed to calculate quantum mechanical tunneling) were automatically perturbed in an uncorrelated fashion. Our Python tool, MEUQ, takes user requests to change all or specified well, barrier, or bimolecular product parameters for a reaction. We propagate the uncertainty in these input parameters and perform global sensitivity analysis in the rate coefficients for the ethyl + O2 system using state-of-the-art uncertainty quantification (UQ) techniques via Python interface to UQ Toolkit (www.sandia.gov/uqtoolkit). A total of 10,000 sets of rate coefficients were collected after perturbing 240 molecular parameters. With our methodology, sensitive mechanistic steps can be revealed to a modeler in a straightforward manner for identification of significant and negligible influences in bimolecular reactions.
Here, we report on reliability testing of vertical GaN (v-GaN) devices under continuous switching conditions of 500, 750, and 1000 V. Using a modified double-pulse test circuit, we evaluate 1200 V-rated v-GaN PiN diodes fabricated by Avogy. Forward current–voltage characteristics do not change over the stress period. Under the reverse bias, the devices exhibit an initial rise in leakage current, followed by a slower rate of increase with further stress. The leakage recovers after a day's relaxation which suggests that trapping of carriers in deep states is responsible. Overall, we found the devices to be robust over the range of conditions tested.
The description and notes describe and scope the activities performed under this PHS. All hazards have been identified. Questions are answered correctly and, as necessary, rationale or clarification is provided. All hazards in the HA have been analyzed, including the identification of controls for each hazard. l have performed the above reviews and concur that those items are complete and accurate.
Concurrency and Computation. Practice and Experience
Bernholdt, David E.; Boehm, Swen; Bosilca, George; Venkata, Manjunath G.; Grant, Ryan; Naughton, Thomas; Pritchard, Howard P.; Schulz, Martin; Vallee, Geoffroy R.
The Exascale Computing Project (ECP) is currently the primary effort in the United States focused on developing “exascale” levels of computing capabilities, including hardware, software, and applications. In order to obtain a more thorough understanding of how the software projects under the ECP are using, and planning to use the Message Passing Interface (MPI), and help guide the work of our own project within the ECP, we created a survey. Of the 97 ECP projects active at the time the survey was distributed, we received 77 responses, 56 of which reported that their projects were using MPI. Furthermore, this paper reports the results of that survey for the benefit of the broader community of MPI developers.
The US Department of Energy Nuclear Energy Research Initiative (NERI) funded the Burnup Credit Critical Experiment (BUCCX) at Sandia National Laboratories. The BUCCX was designed to investigate the effect of fission product materials on critical systems. The BUCCX assembly was a water-moderated and -reflected array of Zircaloy-clad triangular-pitched U(4.31%)02 fuel elements. Some of the fuel elements could be opened to allow placement of experiment materials between the fuel pellets in the element. The ten BUCCX critical experiments reported here test the effect of the fission product rhodium on the assembly. The calculated reactivity worth of the rhodium in the experiments ranged from 0% for cases with no rhodium to a maximum of 3.5% of keff.
Control systems for critical infrastructure are becoming increasingly interconnected while cyber threats against critical infrastructure are becoming more sophisticated and difficult to defend against. Historically, cyber security has emphasized building defenses to prevent loss of confidentiality, integrity, and availability in digital information and systems, but in recent years cyber attacks have demonstrated that no system is impenetrable and that control system operation may be detrimentally impacted. Cyber resilience has emerged as a complementary priority that seeks to ensure that digital systems can maintain essential performance levels, even while capabilities are degraded by a cyber attack. This paper examines how cyber security and cyber resilience may be measured and quantified in a control system environment. Load Frequency Control is used as an illustrative example to demonstrate how cyber attacks may be represented within mathematical models of control systems, to demonstrate how these events may be quantitatively measured in terms of cyber security or cyber resilience, and the differences and similarities between the two mindsets. These results demonstrate how various metrics are applied, the extent of their usability, and how it is important to analyze cyber-physical systems in a comprehensive manner that accounts for all the various parts of the system.
The purpose of this project was to devise, implement, and demonstrate a method that can use Sandia's existing analysis codes (e.g., Sierra, Alegra, the CTH hydro code) with minimal modification to generate objective function gradients for optimization-based design in transient, non-linear, coupled-physics applications. The approach uses a Moving Least Squares representation of the geometry to substantially reduce the number of geometric degrees of freedom. A Multiple-Program Multiple-Data computing model is then used to compute objective gradients via finite differencing. Details of the formulation and implementation are provided, and example applications are presented that show effectiveness and scalability of the approach.
The course content consisted of 32 modules that included topics necessary to understand how to conduct PPS design and evaluation. An important aspect of ITC-27's training methodology was to ensure that each topic was presented via lecture (hear), and also included demonstrations (see) and hands-on field activities (do), whenever applicable. A final exercise provided participants with the opportunity to apply the design and evaluation knowledge gained during the course. Guest lecturers—both domestic and international—supplemented information from related agency perspectives. A new topic—Unmanned Aerial Systems (UAS)—offered participants a high-level awareness of the types, uses, and capabilities of these systems and how they might be used in both an adversarial and protective capacity.
Detection of low intensity light down to a few photons requires photodetectors with high gain. In this paper, a new photodetector is reported based on C60-sensitized aligned carbon nanotube (CNT) transistors with an extremely high responsivity of 108 A W-1 (gain > 108) in the ultraviolet and visible range, and 720 A W-1 (gain = 940) in the infrared range. In contrast to most sensitized phototransistors that operate on the photogating effect, the new photodetector operates on the modulation of the electrons scattering in the CNTs, leading to negative photoconductivity. Comparison with similar photodetectors using random CNT networks shows the benefit of using aligned CNTs. Finally, at room temperature, the aligned CNT photodetectors are demonstrated to detect a few tens of photons per CNT.
Presented in this document are the theoretical aspects of capabilities contained in the Sierra / SM code. This manuscript serves as an ideal starting point for understanding the theoretical foundations of the code. For a comprehensive study of these capabilities, the reader is encouraged to explore the many references to scientific articles and textbooks contained in this manual. It is important to point out that some capabilities are still in development and may not be presented in this document. Further updates to this manuscript will be made as these capabilities come closer to production level.
This report summarizes the 2018 fiscal year (FY18) field, laboratory, and modeling work funded by the US Department of Energy Office of Nuclear Energy (DOE-NE) Spent Fuel and Waste Science & Technology (SFWST) campaign as part of the Sandia National Laboratories Salt Research and Development (R&D) and Salt International work packages. This report satisfies level-two milestone M2SF-18SNO10303031and comprises three related but stand-alone sections. The first section summarizes the programmatic progress made to date in the DOE-NE salt program and its goals going forward. The second section presents brine composition modeling and laboratory activities related to salt evaporation experiments, which will be used to interpret data collected during the heater test. The third section presents theoretical and numerical modeling work done to investigate the effects brine composition have on dihedral angle and the permeability of salt.
We study the problem of estimating a function of many parameters acquired by sensors that are distributed in space, e.g., the spatial gradient of a field. We restrict ourselves to a setting where the distributed sensors are probed with experimentally practical resources, namely, field modes in separable displaced thermal states, and focus on the optimal design of the optical receiver that measures the phase-shifted returning field modes. Within this setting, we demonstrate that a locally optimal measurement strategy, i.e., one that achieves the standard quantum limit for all phase-shift values, is a Gaussian measurement, and moreover, one that is separable. We also demonstrate the utility of adaptive phase measurements for making estimation performance robust in cases where one has little prior information on the unknown parameters. In this setting we identify a regime where it is beneficial to use structured optical receivers that entangle the received modes before measurement.
Magnetic property enhancement of alnico, a rare-earth free permanent magnet, is highly dependent on both the initial microstructure and the evolution of the spinodal decomposition (SD) inside each grain during the heat treatment process. The size, shape and distribution of the magnetic FeCo-rich (α1) phase embedded in continuous non-magnetic AlNi-rich (α2) phase as well as a minor Cu-enriched phase residing in between are shown to be crucial in controlling coercivity. Phase and magnetic domain morphology in a commercial alnico 9 alloy was studied using a combination of structural characterization techniques, including scanning electron microscopy, electron backscatter diffraction, aberration-corrected scanning transmission electron microscopy and Lorentz microscopy. Our results showed that casting created structural nonuniformity and defects, such as porosity, TiS2 precipitates and grain misorientation, are heterogeneously distributed, with the center section having the best crystallographic orientation and minimal defects. The optimal spinodal is a “mosaic structure”, composed of rod-shape α1 phase with {110} or {100} planar faceting and diameter of ~30–45nm. There is also a Cu-enriched phase residing at the corners of two < 110 > facets of the α1 phase. Furthermore, it was observed that grain boundary phase reverse magnetization direction at lower external magnetic field compared to the SD region inside the grain. Improving grain orientation uniformity, reducing detrimental grain boundary phase volume fraction, and the branching of the α1 rods, as well as their diameter, are promising routes to improve energy product of alnico.
Attaining high performance with MPI applications requires efficient message matching to minimize message processing overheads and the latency these overheads introduce into application communication. In this paper, we use a validated simulation-based approach to examine the relationship between MPI message matching performance and application time-to-solution. Specifically, we examine how the performance of several important HPC workloads is affected by the time required for matching. Our analysis yields several important contributions: (i) the performance of current workloads is unlikely to be significantly affected by MPI matching unless match queue operations get much slower or match queues get much longer; (ii) match queue designs that provide sublinear performance as a function of queue length are unlikely to yield much benefit unless match queue lengths increase dramatically; and (iii) we provide guidance on how long the mean time per match attempt may be without significantly affecting application performance. The results and analysis in this paper provide valuable guidance on the design and development of MPI message match queues.
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption-desorption is often proposed to occur in concert with proton transfer on hydroxyl-covered mineral surfaces, but to date this cooperative effect has been inferred indirectly. This work applies density functional theory-based molecular dynamics simulations of explicit liquid water/mineral interfaces to calculate metal ion desorption free energies. Monodentate adsorption of Na+, Mg2+, and Cu2+ on partially deprotonated silica surfaces are considered. Na+ is predicted to be unbound, while Cu2+ exhibits binding free energies to surface SiO- groups that are larger than those of Mg2+. The predicted trends agree with competitive adsorption measurements on fumed silica surfaces. As desorption proceeds, Cu2+ dissociates one of the H2O molecules in its first solvation shell, turning into Cu2+(OH-)(H2O)3, while Mg remains Mg2+(H2O)6. The protonation state of the SiO- group at the initial binding site does not vary monotonically with cation desorption.
Neuromorphic computing has many promises in the future of computing due to its energy efficient and scalable implementation. Here we extend a neural algorithm that is able to solve the diffusion equation PDE by implementing random walks on neuromorphic hardware. Additionally, we introduce four random walk applications that use this spiking neural algorithm. The four applications currently implemented are: generating a random walk to replicate an image, finding a path between two nodes, finding triangles in a graph, and partitioning a graph into two sections. We then made these four applications available to be implemented on software using a graphical user interface (GUI).
Parameter estimation for mechanical models of plastic deformation utilized in nuclear weapons systems is a laborious process for both experimentalists and constitutive modelers and is critical to producing meaningful numerical predictions. In this work we derive an adjoint-based optimization approach for a stabilized, large-deformation J2 plasticity model that is considerably more computationally efficient but no less accurate than current state of the art methods. Unlike most approaches to model calibration, we drive the inversion procedure with full-field deformation data that can be experimentally measured through established digital image or volume correlation techniques. We present numerical results for two and three dimensional model problems and comment on various directions of future research.