Using molecular dynamics simulations, we investigate the molecular scale origin of crystal face selectivity when one gibbsite particle attaches to another in water. A comparison of the free energy per unit surface area of particle–particle attachment indicates that particle attachment through edge surfaces, where the edge surfaces are either (1 0 0) or (1 1 0) crystal faces, is more energetically favorable compared to attachment between two basal surfaces (i.e., (0 0 1) crystal faces) or between the basal surface of one particle and the edge surface of another. This result suggests that gibbsite crystals with low basal/edge surface area ratio will preferentially attach through edge surfaces, potentially helping the crystals grow laterally. However, for larger gibbsite particles (high basal/edge surface area ratio) the total free energy, not normalized by surface area, of particle attachment through the basal surfaces is lower (more negative) than attachment through the edge surfaces, indicating that larger gibbsite particles will preferentially aggregate through basal surface attachments. The short-range electrostatic interactions including the interparticle hydrogen bonds from surface –OH groups drive particle attachment, and the dominant contribution to the free energy minimum is enthalpic rather than entropic. However, the enthalpy of basal-edge attachment is significantly offset by the entropy leading to a higher free energy (less negative) compared to that of basal-basal attachment. Study of the free energy for a few imperfect attachments of two particles indicates a higher free energy (i.e., less negative, less stable), compared to a perfect attachment
A synthesis process is presented for experimentally simulating modifications in cosmic dust grains using sequential ion implantations or irradiations followed by thermal annealing. Cosmic silicate dust analogues were prepared via implantation of 20–80 keV Fe−, Mg−, and O− ions into commercially available p-type silicon (100) wafers. The as-implanted analogues are amorphous with a Mg/(Fe + Mg) ratio of 0.5 tailored to match theoretical abundances in circumstellar dusts. Before the ion implantations were performed, Monte-Carlo-based ion-solid interaction codes were used to model the dynamic redistribution of the implanted atoms in the silicon substrate. 600 keV helium ion irradiation was performed on one of the samples before thermal annealing. Two samples were thermally annealed at a temperature appropriate for an M-class stellar wind, 1000 K, for 8.3 h in a vacuum chamber with a pressure of 1 × 10−7 torr. The elemental depth profiles were extracted utilizing Rutherford Backscattering Spectrometry (RBS) in the samples before and after thermal annealing. X-ray diffraction (XRD) analysis was employed for the identification of various phases in crystalline minerals in the annealed analogues. Transmission electron microscopy (TEM) analysis was utilized to identify specific crystal structures. RBS analysis shows redistribution of the implanted Fe, Mg, and O after thermal annealing due to incorporation into the crystal structures for each sample type. XRD patterns along with TEM analysis showed nanocrystalline Mg and Fe oxides with possible incorporation of additional silicate minerals.
Studying the mechanical behavior of silicon cell fractures is critical for understanding changes in PV module performance. Traditional methods of detecting cell cracks, e.g., electroluminescence (EL) imaging, utilize electrical changes and defects associated with cell fracture. Therefore, these methods reveal crack locations, but do not operate at the time or length scales required to accurately measure other physical properties of cracks, such as separation width and behavior under dynamic loads.
The adoption of digital technology into Instrumentation and Control (I&C) systems in nuclear facilities fundamentally changes the nature of these systems. Greater interconnectivity of reprogrammable, and functionally interdependent control systems has given rise to the need for computer security consideration in digital I&C Systems. The cyber security of I&C systems presents a growing risk to nuclear facilities and requires the development of educational and research tools to ensure the safety of these facilities. Currently there is a major gap in formal educational offerings on cyber security for these Operational Technology (OT) systems. To provide formal cyber security education resources, DOE’s office of International Nuclear Security (INS) partnered with the University of São Paulo (USP) to develop a training course on the cyber security of nuclear facility I&C systems using the hypothetical Nuclear Power Plant, Asherah.
This SNL document contains requested radiological survey information, as part of the documentation for the MLU shipment being performed by the LANL MLU team. The survey was performed in TA-5, on October 6th, 2021. This survey was of two WIPP trailers carrying three empty TRUPACTs each.
We demonstrate the ability to fabricate vertically stacked Si quantum dots (QDs) within SiGe nanowires with QD diameters down to 2 nm. These QDs are formed during high-temperature dry oxidation of Si/SiGe heterostructure pillars, during which Ge diffuses along the pillars' sidewalls and encapsulates the Si layers. Continued oxidation results in QDs with sizes dependent on oxidation time. The formation of a Ge-rich shell that encapsulates the Si QDs is observed, a configuration which is confirmed to be thermodynamically favorable with molecular dynamics and density functional theory. The type-II band alignment of the Si dot/SiGe pillar suggests that charge trapping on the Si QDs is possible, and electron energy loss spectra show that a conduction band offset of at least 200 meV is maintained for even the smallest Si QDs. Our approach is compatible with current Si-based manufacturing processes, offering a new avenue for realizing Si QD devices.
Martinez-Tossas, Luis A.; Branlard, Emmanuel; Shaler, Kelsey; Vijayakumar, Ganesh; Ananthan, Shreyas; Sakievich, Philip S.; Jonkman, Jason
We study wind turbine wakes of rotors operating at high thrust coefficients (CT > 24/25) using large-eddy simulations with a rotating actuator disk model. Wind turbine wakes at high thrust coefficients are different from wakes at low thrust coefficients. Wakes behave differently at high thrust, with increased turbulence and faster recovery. Lower induction in the wake is achieved because wakes in high-thrust conditions recover much faster than in normal operating conditions. This enhanced recovery is possible thanks to the turbulence generated in the near wake. We explore the mechanism behind this behavior and propose a simple model to reproduce it. We also propose a Gaussian fit for the wakes under high-thrust conditions and use it use it to initialize an Ainslie type model within the FAST.Farm framework.
The feasibility and component cost of hydrogen rail refueling infrastructure is examined. Example reference stations can inform future studies on components and systems specifically for hydrogen rail refueling facilities. All of the 5 designs considered assumed the bulk storage of liquid hydrogen on-site, from which either gaseous or liquid hydrogen would be dispensed. The first design was estimated to refuel 10 multiple unit trains per day, each train containing 260 kg of gaseous hydrogen at 350 bar on-board. The second base design targeted the refueling of 50 passenger locomotives, each with 400 kg of gaseous hydrogen on-board at 350 bar. Variations from this basic design were made to consider the effect of two different filling times, two different hydrogen compression methods, and two different station design approaches. For each design variation, components were sized, approximate costs were estimated for major components, and physical layouts were created. For both gaseous hydrogen-dispensing base designs, the design of direct-fill using a cryopump design was the lowest cost due to the high cost of the cascade storage system and gas compressor. The last three base designs all assumed that liquid hydrogen was dispensed into tender cars for freight locomotives that required 7,500 kg of liquid hydrogen, and the three different designs assumed that 5, 50, or 200 tender cars were refueled every day. The total component costs are very different for each design, because each design has a very different dispensing capacity. The total component cost for these three designs are driven by the cost of the liquid hydrogen tank; additionally, delivering that much liquid hydrogen to the refueling facility may not be practical. Many of the designs needed the use of multiple evaporators, compressors, and cryopumps operating in parallel to meet required flow rates. In the future, the components identified here can be improved and scaled-up to better fit the needs of heavy-duty refueling facilities. This study provides basic feasibility and first-order design guidance for hydrogen refueling facilities serving emerging rail applications.
Teng, Jeffrey W.; Nergui, Delgermaa; Sepulveda-Ramos, Nelson E.; Tzintzarov, George N.; Mensah, Yaw; Cheon, Clifford D.; Rao, Sunil G.; Ringel, Brett; Gorchichko, Mariia; Li, Kan; Ying, Hanbin; Ildefonso, Adrian; Dodds, Nathaniel A.; Nowlin, Robert N.; Zhang, En X.; Fleetwood, Daniel M.; Cressler, John D.
Here, integrated silicon microwave pin diodes are exposed to 10-keV X-rays up to a dose of 2 Mrad(SiO2) and 14-MeV fast neutrons up to a fluence of 2.2×1013 cm-2. Changes in both DC leakage current and small-signal circuit components are examined. Degradation in performance due to total-ionizing dose is shown to be suppressed by non-quasi-static effects during RF operation. Tolerance to displacement damage from fast neutrons is also observed, which is explained using TCAD simulations. Overall, the characterized pin diodes are tolerant to cumulative radiation at levels consistent with space applications such as geosynchronous weather satellites.
We report a terahertz quantum-cascade vertical-external-cavity surface-emitting laser (QC-VECSEL) emitting around 1.9 THz with up to 10% continuous fractional frequency tuning of a single laser mode. The device shows lasing operation in pulsed mode up to 102K in a high-quality beam, with the maximum output power of 37mW and slope efficiency of 295mW/A at 77 K. Challenges for up-scaling the operating wavelength in QC metasurface VECSELs are identified.
We develop and analyze an optimization-based method for the coupling of a static peridynamic (PD) model and a static classical elasticity model. The approach formulates the coupling as a control problem in which the states are the solutions of the PD and classical equations, the objective is to minimize their mismatch on an overlap of the PD and classical domains, and the controls are virtual volume constraints and boundary conditions applied at the local-nonlocal interface. Our numerical tests performed on three-dimensional geometries illustrate the consistency and accuracy of our method, its numerical convergence, and its applicability to realistic engineering geometries. We demonstrate the coupling strategy as a means to reduce computational expense by confining the nonlocal model to a subdomain of interest, and as a means to transmit local (e.g., traction) boundary conditions applied at a surface to a nonlocal model in the bulk of the domain.
When subjected to certain harmonic oscillations, the gas bubble in a partially liquid-filled, closed, vertical cylinder will break up. Under certain conditions, some of the gas will migrate to the bottom due to Bjerknes forces. At sufficiently large amplitudes, the bubble will break up into gas bubbles at the top and bottom ends of the cylinder. High-speed imaging captured the dynamics of bubble breakup and gas migration. Several parameters were investigated: oscillation frequency, oscillation acceleration, gas volume fraction, and liquid viscosity.
Dimario, Michael; Mastin, Gary; Hodges, Ann; Lombardo, Nick; Hahn, Heidi; Professor, Nm T.
Early Systems Research and Development (ESR&D) is one of the most crucial phases in the product development process. It both blends and blurs the lines between science and engineering, and requires a risk-based, disciplined, and graded approach to effectively manage scope, cost, and complexity of the final product. Many leaders, program managers, and scientists are unwilling to involve systems engineering because of the perception that systems engineering is heavily process oriented, adds unnecessary costs, and should be applied only to mature technologies. The value of systems engineering as applied to ESR&D is unclear to these key individuals. The unfortunate result is that system engineering is not applied to ESR&D. This results in R&D efforts that may have solved the wrong problem, selected the wrong architecture, require technical rework, have difficulty transitioning later maturity levels, and result in higher R&D costs and extended development timelines. This work discusses the difficulty of introducing systems engineering to the research and early development process and their inclination perspectives of researchers, engineers, and managers. The article shall offer potential means to manage the cultural transformation of early adoption of right-sized systems engineering in ESR&D and reverse the attitudinal positions.
Traditional systems engineering demonstrates the importance of customer needs in scoping and defining design requirements; yet, in practice, other human stakeholders are often absent from early lifecycle phases. Human factors are often omitted in practice when evaluating and down-selecting design options due to constraints such as time, money, access to user populations, or difficulty in proving system robustness through the inclusion of human behaviors. Advances in systems engineering increasingly include non-technical influences into the design, deployment, operations, and maintenance of interacting components to achieve common performance objectives. Furthermore, such advances highlight the need to better account for the various roles of human actors to achieve desired performance outcomes in complex systems. Many of these efforts seek to infuse lessons and concepts from human factors (enhanced decision-making through Crew Resource Management), systems safety (Rasmussen's “drift toward danger”) and organization science (Giddens' recurrent human acts leading to emergent behaviors) into systems engineering to better understand how socio-technical interactions impact emergent system performance. Safety and security are examples of complex system performance outcomes that are directly impacted by varying roles of human actors. Using security performance of high consequence facilities as a representative use case, this article will outline the System Context Lenses to understand how to include various roles of human actors into systems engineering design. Several exemplar applications of this organizing lenses will be summarized and used to highlight more generalized insights for the broader systems engineering community.
Deep neural networks (DNNs) have achieved state-of-the-art performance across a variety of traditional machine learning tasks, e.g., speech recognition, image classification, and segmentation. The ability of DNNs to efficiently approximate high-dimensional functions has also motivated their use in scientific applications, e.g., to solve partial differential equations and to generate surrogate models. In this paper, we consider the supervised training of DNNs, which arises in many of the above applications. We focus on the central problem of optimizing the weights of the given DNN such that it accurately approximates the relation between observed input and target data. Devising effective solvers for this optimization problem is notoriously challenging due to the large number of weights, nonconvexity, data sparsity, and nontrivial choice of hyperparameters. To solve the optimization problem more efficiently, we propose the use of variable projection (VarPro), a method originally designed for separable nonlinear least-squares problems. Our main contribution is the Gauss--Newton VarPro method (GNvpro) that extends the reach of the VarPro idea to nonquadratic objective functions, most notably cross-entropy loss functions arising in classification. These extensions make GNvpro applicable to all training problems that involve a DNN whose last layer is an affine mapping, which is common in many state-of-the-art architectures. In our four numerical experiments from surrogate modeling, segmentation, and classification, GNvpro solves the optimization problem more efficiently than commonly used stochastic gradient descent (SGD) schemes. Finally, GNvpro finds solutions that generalize well, and in all but one example better than well-tuned SGD methods, to unseen data points.
The U.S. Army Research Office (ARO), in partnership with IARPA, are investigating innovative, efficient, and scalable computer architectures that are capable of executing next-generation large scale data-analytic applications. These applications are increasingly sparse, unstructured, non-local, and heterogeneous. Under the Advanced Graphic Intelligence Logical computing Environment (AGILE) program, Performer teams will be asked to design computer architectures to meet the future needs of the DoD and the Intelligence Community (IC). This design effort will require flexible, scalable, and detailed simulation to assess the performance, efficiency, and validity of their designs. To support AGILE, Sandia National Labs will be providing the AGILE-enhanced Structural Simulation Toolkit (A-SST). This toolkit is a computer architecture simulation framework designed to support fast, parallel, and multi-scale simulation of novel architectures. This document describes the A-SST framework, some of its library of simulation models, and how it may be used by AGILE Performers.
Reeves, Michael J.; Tian, Dave J.; Bianchi, Antonio; Berkay Celik ZBerkay C.
Container escapes enable the adversary to execute code on the host from inside an isolated container. Notably, these high severity escape vulnerabilities originate from three sources: (1) container profile misconfigurations, (2) Linux kernel bugs, and (3) container runtime vulnerabilities. While the first two cases have been studied in the literature, no works have investigated the impact of container runtime vulnerabilities. In this paper, to fill this gap, we study 59 CVEs for 11 different container runtimes. As a result of our study, we found that five of the 11 runtimes had nine publicly available PoC container escape exploits covering 13 CVEs. Our further analysis revealed all nine exploits are the result of a host component leaked into the container. Here, we apply a user namespace container defense to prevent the adversary from leveraging leaked host components and demonstrate that the defense stops seven of the nine container escape exploits.
This report provides detailed documentation of the algorithms that were developed and implemented in the Plato software over the course of the Optimization-based Design for Manufacturing LDRD project.
This Content Migration Plan provides a framework and methodology for managing and executing the migration of content to the NEFC Program’s on-premises SharePoint 2016 instance, as well as guidelines regarding how to ensure that Knowledge Management Program content, both during and after the migration, is tagged properly. Analysis continues to develop a migration plan for a SharePoint Online instance in a Cloud environment.
This document summarizes the findings of a review of published literature regarding the potential impacts of electromagnetic pulse (EMP) and geomagnetic disturbance (GMD) phenomena on oil and gas pipeline systems. The impacts of telluric currents on pipelines and their associated cathodic protection systems has been well studied. The existing literature describes implications for corrosion protection system design and monitoring to mitigate these impacts. Effects of an EMP on pipelines is not a thoroughly explored subject. Most directly related articles only present theoretical models and approaches rather than specific analyses and in-field testing. Literature on SCADA components and EMP is similarly sparse and the existing articles show a variety of impacts to control system components that range from upset and damage to no effect. The limited research and the range of observed impacts for the research that has been published suggests the need for additional work on GMD and EMP and natural gas SCADA components.
In preparation for testing a lithium-helium heat exchanger at Sandia, unexpected rapid failure of the mild steel lithium preheater due to liquid metal embrittlement occurred when lithium at ~400 °C flowed into the preheater then at ~200 °C. This happened before the helium system was pressurized or heating with electron beams began. The paper presents an analysis of the preheater plus a discussion of some implications for fusion.
This report provides a design study to produce 100% carbon-free electricity for Sandia NM and Kirtland Air Force Base (KAFB) using concentrating solar power (CSP). Annual electricity requirements for both Sandia and KAFB are presented, along with specific load centers that consume a significant and continuous amount of energy. CSP plant designs of 50 MW and 100 MW are then discussed to meet the needs of Sandia NM and the combined electrical needs of both Sandia NM and KAFB. Probabilistic modeling is performed to evaluate inherent uncertainties in performance and cost parameters on total construction costs and the levelized cost of electricity. Total overnight construction costs are expected to range between ~$300M - $400M for the 50 MW CSP plant and between ~$500M - $800M for the 100 MW plant. Annual operations and maintenance (O&M) costs are estimated together with potential offsets in electrical costs and CO2 emissions. Other considerations such as interconnections, land use and permitting, funding options, and potential agreements and partnerships with Public Service Company of New Mexico (PNM), Western Area Power Administration (WAPA), and other entities are also discussed.
We successfully demonstrated the utility of surface science techniques - namely scanning probe microscopy and thermal desorption spectroscopy - on three different material systems: incipient soot formed during fossil fuel combustion, surface oxides passivating polycrystalline nickel hydrogen uptake, and aluminum hydride cluster formation underpinning solid-state hydrogen fuel storage. For all three material systems, surface science techniques haven proven to probe intricate nanoscale phenomena that are critical to macroscale material behavior. This LDRD has gained insight into early-stage pollution formation, the impacts of common contaminants on tritium flow regulation, and the limitations of solid-state hydrogen fuel storage. Our results support the diversification of national energy technologies.
LIM1TR (Lithium-Ion Modeling with 1-D Thermal Runaway) is an open-source code that uses the finite volume method to simulate heat transfer and chemical kinetics on a quasi 1-D domain. The target application of this software is to simulate thermal runaway in systems of lithium-ion batteries. The source code for LIM1TR can be found at https://github.com/ajkur/lim1tr. This user guide details the steps required to create and run simulations with LIM1TR starting with setting up the Python environment, generating an input file, and running a simulation. Additional details are provided on the output of LIM1TR as well as extending the code with custom reaction models. This user guide concludes with simple example analyses of common battery thermal runaway scenarios. The corresponding input files and processing scripts can be found in the “Examples” folder in the on-line repository, with select input files included in the appendix of this document.
Performance assessment (PA) of geologic radioactive waste repositories requires three-dimensional simulation of highly nonlinear, thermo-hydro-mechanical-chemical (THMC), multiphase flow and transport processes across many kilometers and over tens to hundreds of thousands of years. Integrating the effects of a near-field geomechanical process (i.e. buffer swelling) into coupled THC simulations through reduced-order modeling, rather than through fully coupled geomechanics, can reduce the dimensionality of the problem and improve computational efficiency. In this study, PFLOTRAN simulations model a single waste package in a shale host rock repository, where re-saturation of a bentonite buffer causes the buffer to swell and exert stress on a highly fractured disturbed rock zone (DRZ). Three types of stress-dependent permeability functions (exponential, modified cubic, and Two-part Hooke's law models) are implemented to describe mechanical characteristics of the system. Our modeling study suggests that compressing fractures reduces DRZ permeability, which could influence the rate of radionuclide transport and exchange with corrosive species in host rock groundwater that could accelerate waste package degradation. Less permeable shale host rock delays buffer swelling, consequently retarding DRZ permeability reduction as well as chemical transport within the barrier system.
Thermoset polymers (e.g. epoxies, vulcanizable rubbers, polyurethanes, etc.) are crosslinked materials with excellent thermal, chemical, and mechanical stability; these properties make thermoset materials attractive for use in harsh applications and environments. Unfortunately, material robustness means that these materials persist in the environment with very slow degradation over long periods of time. Balancing the benefits of material performance with sustainability is a challenge in need of novel solutions. Here, we aimed to address this challenge by incorporating boronic acid-amine complexes into epoxy thermoset chemistries, facilitating degradation of the material under pH neutral to alkaline conditions; in this scenario, water acts as an initiator to remove boron species, creating a porous structure with an enhanced surface area that makes the material more amenable to environmental degradation. Furthermore, the expulsion of the boron leaves the residual pores rich in amines which can be exploited for CO2 absorption or other functionalization. We demonstrated the formation of novel boron species from neat mixing of amine compounds with boric acid, including one complex that appears highly stable under nitrogen atmosphere up to 600 °C. While degradation of the materials under static, alkaline conditions (our “trigger”) was inconclusive at the time of this writing, dynamic conditions appeared more promising. Additionally, we showed that increasing boronic acid content created materials more resistant to thermal degradation, thus improving performance under typical high temperature use conditions.
Understanding the capture of charge carriers by colour centres in semiconductors is important for the development of novel forms of sensing and quantum information processing, but experiments typically involve ensemble measurements, often impacted by defect proximity. Here we show that confocal fluorescence microscopy and magnetic resonance can be used to induce and probe charge transport between individual nitrogen-vacancy centres in diamond at room temperature. In our experiments, a ‘source’ nitrogen vacancy undergoes optically driven cycles of ionization and recombination to produce a stream of photogenerated carriers, one of which is subsequently captured by a ‘target’ nitrogen vacancy several micrometres away. We use a spin-to-charge conversion scheme to encode the spin state of the source colour centre into the charge state of the target, which allows us to set an upper bound to carrier injection from other background defects. We attribute our observations to the action of unscreened Coulomb potentials producing giant carrier capture cross-sections, orders of magnitude greater than those measured in ensembles.
A mass property calculator has been developed to compute the moment of inertia properties of an assemblage of parts that make up a system. The calculator can take input from spreadsheets or Creo mass property files or it can be interfaced with Phoenix Integration Model Center. The input must include the centroidal moments of inertia of each part with respect to its local coordinates, the location of the centroid of each part in the system coordinates and the Euler angles needed to rotate from the part coordinates to the system coordinates. The output includes the system total mass, centroid and mass moment of inertia properties. The input/output capabilities allow the calculator to interface with external optimizers. In addition to describing the calculator, this document serves as its user's manual. The up-to-date version of the calculator can be found in the Git repository https://cee-gitlab.sandia.gov/cj?ete/mass-properties-calculator.