The U.S. Strategic Petroleum Reserve (SPR) is a crude oil storage system run by the U.S. Department of Energy (DOE). The reserve consists of 60 active storage caverns spread across four sites in Louisiana and Texas, near the Gulf of Mexico. Beginning in 2016, the SPR began executing U.S. congressionally mandated oil sales. The configuration of the reserve, with a total capacity of greater than 700 MMB, requires raw water to be used instead of saturated brine for oil withdrawals such as for sales. All sales will produce leaching within the caverns used for oil delivery. Thirty-six caverns had a combined total of over 29 MMB of water injected from CY18-CY19 for mandatory sales. Leaching effects were monitored in these caverns to understand how the sales operations may impact the long-term integrity of the caverns. While frequent sonars are the best way to monitor changes in cavern shape, they can be resource intensive for the number of caverns involved in sales and exchanges. An intermediate option is to model the leaching effects and see if any concerning features develop. The leaching effects were modeled here using the Sandia Solution Mining Code (SANSMIC). The results indicate that leaching induced features are not of concern in the majority of the caverns, 32 of 36. Four caverns, BH-107, BH-108, BH-114 and WH-114 have features that may grow with additional leaching and should be monitored as leaching continues in those caverns. Six caverns had post sale sonars which were compared with SANSMIC results. SANSMIC was able to capture the leaching well. A deviation in the SANSMIC and sonar cavern shapes was observed near the cavern floor in caverns with significant floor rise, a process not captured by SANSMIC. These results suggest SANSMIC is a useful tool for monitoring changes in cavern shape due to leaching effects related to sales and exchanges.
In response to the COVID-19 pandemic, the Exascale Computing Project’s (ECP) Interoperable Design of Extreme-scale Application Software (IDEAS) productivity team launched the panel series Strategies for Working Remotely to facilitate informal, cross-organizational dialog in the absence of face-to-face meetings. In a time of pandemic, organizations increasingly need to reach across perceived boundaries to learn from each other, so that we can move beyond stand-alone silos to more connected multidisciplinary and multiorganizational configurations. The present paper argues that the unplanned transition to remote work, overuse of electronic communication, and need to unlearn habits associated with an overreliance on face-to-face, created unique opportunities to learn from the situation and accelerate cross-institutional cooperation and collaboration through online community dialog facilitated by informal panel discussions. Recommendations for facilitating online panel discussions to foster cross-organizational dialog are provided by applying the Simulation Experience Design Method.
China is endeavoring to build nuclear power plants (NPPs) in numerous countries around the globe - an initiative that has the potential to strengthen Chinas political and economic influences on those countries. This study provides an overview of the situation and considers the issues involved in such partnerships with China. In order to assess Chinas ability to follow through with its agreements, this study also presents a technical review of its NPP production capability.
This is the second in a sequence of three Hardware Evaluation milestones that provide insight into the following questions: What are the sources of excess data movement across all levels of the memory hierarchy, going out to the network fabric? What can be done at various levels of the hardware/software hierarchy to reduce excess data movement? How does reduced data movement track application performance? The results of this study can be used to suggest where the DOE supercomputing facilities, working with their hardware vendors, can optimize aspects of the system to reduce excess data movement. Quantitative analysis will also benefit systems software and applications to optimize caching and data layout strategies. Another potential avenue is to answer cost-benefit questions, such as those involving memory capacity versus latency and bandwidth. This milestone focuses on techniques to reduce data movement, quantitatively evaluates the efficacy of the techniques in accomplishing that goal, and measures how performance tracks data movement reduction. We study a small collection of benchmarks and proxy mini-apps that run on pre-exascale GPUs and on the Accelsim GPU simulator. Our approach has two thrusts: to measure advanced data movement reduction directives and techniques on the newest available GPUs, and to evaluate our benchmark set on simulated GPUs configured with architectural refinements to reduce data movement.
he Corrective Action Management Unit (CAMU) at Sandia National Laboratories, New Mexico (SNL/NM) consists of a containment cell and ancillary systems that underwent closure in 2003 in accordance with the Closure Plan in Appendix D of the Class 3 Permit Modification (SNL/NM September 1997). The containment cell was closed with wastes in place. On January 27, 2015, the New Mexico Environment Department issued the Hazardous Waste Facility Operating Permit (Permit) for Sandia National Laboratories (NMED January 2015) to the U.S. Department of Energy/National Nuclear Security Administration (DOE/NNSA) and its Management and Operating (M&O) contractor. The current M&O contractor is National Technology & Engineering Solutions of Sandia, LLC (NTESS). The Permit became effective February 26, 2015. The CAMU is undergoing post-closure care in accordance with the Permit, as revised and updated. This CAMU Report of Post-Closure Care Activities documents all activities and results for calendar year (CY) 2020, as required by the Permit.
The purpose of this CWL Annual Post-Closure Care Report is to document monitoring, inspection, maintenance, and repair activities conducted during CY 2020 as required by PCCP Attachment 1, Section 1.12 (NMED October 2009 and subsequent revisions). This annual report documents post-closure care activities conducted from January through December 2020 and fulfills the PCCP requirement for annual reporting to the NMED.
This report focuses on the two primary goals set forth in Sandia’s TAFI effort, referred to here under the name Kebab. The first goal is to overlay a trajectory onto a large database of historical trajectories, all with very different sampling rates than the original track. We demonstrate a fast method to accomplish this, even for databases that hold over a million tracks. The second goal is to then demonstrate that these matched historical trajectories can be used to make predictions about unknown qualities associated with the original trajectory. As part of this work, we also examine the problem of defining the qualities of a trajectory in a reproducible way.
Superstorm Sandy caused a major disruption to passenger-rail and other commuter systems throughout New York and New Jersey. To address this issue, New Jersey Transit (NJT) established the NJ TRANSITGRID project, an effort designed to power bus, ferry, and limited passenger-rail service during natural or man-made disasters. Given the importance of these transportation systems, NJT partnered with Sandia National Laboratories (Sandia) to assess the cyber-resilience of the information systems that monitor and control the electrical systems within the microgrid. The Sandia “tabletop” assessment is based on the most recent 20% design packages. From this assessment, the Sandia team identified several security areas that were undefined or did not implement industry best practices. Finally, the Sandia team presented possible follow-on assessment activities and recommended investigating multiple hardening technologies. Addressing these findings and adding state-of-the-art detection and mitigation technologies will help ensure the NJ TRANSITGRID is built with more comprehensive cyber-resilience features.
The GMS Station State-of-Health (SOH) monitoring capability provides the system controller the ability to view current SOH values and calculated statistics for stations and channels, view trend plots of SOH values, be notified when station SOH status changes, and acknowledge or quiet notifications while the station issues are being investigated. The SOH monitoring capability includes components to acquire CD 1.1 protocol station data, extract SOH information from the raw data packets, process the raw SOH information for display, store the SOH information, and display the SOH information in an interactive display. All these components use system and processing configuration to provide the system controller mission-relevant information about station health. This document is a guide to setting the processing configuration for GMS SOH monitoring.
The UQ Toolkit (UQTk) is a collection of libraries and tools for the quantification of uncertainty in numerical model predictions. Version 3.1.1 offers intrusive and non-intrusive methods for propagating input uncertainties through computational models, tools for sensitivity analysis, methods for sparse surrogate construction, and Bayesian inference tools for inferring parameters from experimental data. This manual discusses the download and installation process for UQTk, provides pointers to the UQ methods used in the toolkit, and describes some of the examples provided with the toolkit.
The long-term x-ray diffraction (XRD) detector scheme compatible with Z-containment experiments will involve conversion of the diffracted x-rays to optical light, which will be transported away from the Z-Dynamic Materials Properties (DMP) load and detected on a fast-gated camera. In this so-called DIffraction SCintillator Optic (DISCO) scheme , the scintillator is coupled to a long, coherent imaging fiber bundle using a custom lens system with high numerical aperture. In addition, the DISCO diagnostic incorporates time-gating to allow measurement only during the short time window of the x-ray pulse in which XRD occurs, thereby significantly reducing unwanted background generated by the Z-DMP load. Dynamic compression experiments were performed at the Chama target chamber to evaluate the DISCO diagnostic . Specifically, a Zr sample was laser-shocked with the Chaco laser while the Z-Beamlet (ZBL) laser was used to generate x-rays, which enabled time-gated 6.7-keV XRD patterns from the compressed Zr sample to be obtained.
Modeling and simulation of the legacy HERMES III Magnetically Insulated Transmission Line (MITL) has been performed using EMPHASIS, an unstructured time-domain electromagnetic (UTDEM) particle-in-cell (PIC) simulation software. This design when used lost roughly half of its current before the pulse reached the load. The cause of the current loss in the MITL was found to be the vacuum impedance changes along the MITL. The MITL was then redesigned to maintain constant impedance and simulated in EMPHASIS once again. Following predicting simulation results, the new MITL was then built, installed, and tested, showing minimal current loss and good agreement with simulation and theoretical results, all of which are reported here. Additionally, an analysis of experimental voltage calculation techniques using cathode and anode currents is performed and compared to simulation results.
The Department of Energy maintains an up-to-date documentation of the number of available full drawdowns of each of the caverns owned by the Strategic Petroleum Reserve (SPR). This information is important for assessing the SPRs ability to deliver oil to domestic oil companies expeditiously if national or world events dictate a rapid sale and deployment of the oil reserves. Sandia was directed to develop and implement a process to continuously assess and report the evolution of drawdown capacity, the subject of this report. A cavern has an available drawdown if after that drawdown, the long-term stability of the cavern, the cavern field, or the oil quality are not compromised. Thus, determining the number of available drawdowns requires the consideration of several factors regarding cavern and wellbore integrity and stability, including stress states caused by cavern geometry and operations, salt damage caused by dilatant and tensile stresses, the effect of enhanced creep on wellbore integrity, and the sympathetic stress effect of operations on neighboring caverns. A consensus has now been built regarding the assessment of drawdown capabilities and risks for the SPR caverns (Sobolik et al., 2014; Sobolik 2016). The process involves an initial assessment of the pillar - to - diameter (P/D) ratio for each cavern with respect to neighboring caverns. A large pillar thickness between adjacent caverns should be strong enough to withstand the stresses induced by closure of the caverns due to salt creep. The first evaluation of P/D includes a calculation of the evolution of P/D after a number of full cavern drawdowns. The most common storage industry standard is to keep this value greater than 1.0, which should ensure a pillar thick enough to prevent loss of fluids to the surrounding rock mass. However, many of the SPR caverns currently have a P/D less than 1.0 or will likely have a low P/D after one or two full drawdowns. For these caverns, it is important to examine the structural integrity with more detail using geomechanical models. Finite-element geomechanical models have been used to determine the stress states in the pillars following successive drawdowns. By computing the tensile and dilatant stresses in the salt, areas of potential structural instability can be identified that may represent red flags for additional drawdowns. These analyses have found that many caverns will maintain structural integrity even when grown via drawdowns to dimensions resulting in a P/D of less than 1.0. The analyses have also confirmed that certain caverns should only be completely drawn down one time. As the SPR caverns are utilized and partial drawdowns are performed to remove oil from the caverns (e.g., for occasional oil sales , purchases, or exchanges authorized by the Congress or the President), the changes to the cavern caused by these procedures must be tracked and accounted for so that an ongoing assessment of the caverns drawdown capacity may be continued. A proposed methodology for assessing and tracking the available drawdowns for each cavern was presented in Sobolik et al. (2018). This report is the latest in a series of annual reports, and it includes the baseline available drawdowns for each cavern, and the most recent assessment of the evolution of drawdown expenditure for several caverns .
The effects of internal hydrogen on the deformation microstructures of 304L austenitic stainless steel have been characterized using electron backscattered diffraction (EBSD), transmission Kikuchi diffraction (TKD), high-resolution scanning transmission electron microscopy (HRSTEM), and nanoprobe diffraction. Samples, both thermally precharged with hydrogen and without thermal precharging, were subjected to tensile deformation of 5 and 20 pct true strain followed by multiple microscopic interrogations. Internal hydrogen produced widespread stacking faults within the as-forged initially unstrained material. While planar deformation bands developed with tensile strain in both the hydrogen-precharged and non-precharged material, the character of these bands changed with the presence of internal hydrogen. As shown by nanobeam diffraction and HRSTEM observations, in the absence of internal hydrogen, the bands were predominantly composed of twins, whereas for samples deformed in the presence of internal hydrogen, ε-martensite became more pronounced and the density of deformation bands increased. For the 20 pct strain condition, α'-martensite was observed at the intersection of ε-martensite bands in hydrogen-precharged samples, whereas in non-precharged samples α'-martensite was only observed along grain boundaries. We hypothesize that the increased prevalence of α'-martensite is a secondary effect of increased ε-martensite and deformation band density due to internal hydrogen and is not a signature of internal hydrogen itself.
Sandia National Laboratories (SNL) Employee Health Services (EHS) program believes that good health is essential to getting the most out of life, which is why we offer a variety of worksite wellness programs that put employees in control of their own health. These programs are based on current research and strategies that are proven to minimize risk and decrease the impact of illness through early detection and treatment. Services includes Health Assessments, the Virgin Pulse (VP) online wellness platform, and Health Action Plans (HAP) which include one-on-one education, organizational health initiatives, a video library, an events calendar, onsite fitness facilities, and group fitness classes. Participation in these programs help employees and their spouses earn funding for their Health Reimbursement Accounts (HRAs). The EHS Health Action Plan (HAP) initiative targets the key health risks identified through the 8-15-80 model by engaging employees to change their own healthcare story. EHS identified the most prevalent of the health risks amongst our population through Health Risk Assessment (HRA) and used that data to build Health Action Plans (HAPs). The 2020 Health Action Plans addressed improving upon inadequate sleep, lack of energy, stress, weight, physical inactivity, cardiometabolic issues (hypertension, high cholesterol, diabetes), low back pain, allergies, asthma, digestive health, tobacco use, and living well to maintaining low risk for those individuals who do not have a chronic condition to manage. These plans connect employees with our onsite registered dietitians, fitness professionals, health coaches, physical therapists, and physicians as appropriate. In addition to addressing the physical aspects of health, the plans also emphasized pre/post-assessments to encourage building behavioral and emotional skills that promote health and facilitate lifestyle changes over a minimum of three months. Just one risk reduction or behavior change can make an impact on the health of the participant’s Division as well as Sandia’s overall risk levels and ultimately its healthcare costs. Sandia employees achieved an Overall Wellness Score of 69 based on the WellSource Health Assessment (the same as last year). A score of 70-100 is considered “Doing Well”, and a score of 40-69 is in the “Caution” category. Overall in CY 2019, Sandia saw a 34% participation rate in Health Action Plan (HAP) programs (up from 33% in CY 2019) with an 89% completion rate (4% lower than CY 2019). Overall, 5,039 (347 more than CY 2019) individuals participated in 8,329 HAPs, which is 1,005 more than the last calendar year (7,324).
Priest, Chad W.; Greathouse, Jeffery A.; Kinnan, Mark K.; Burton, Patrick D.; Rempe, Susan B.
Here, we performed ab initio molecular dynamics (AIMD) simulations to benchmark bulk liquid structures and to evaluate results from all-atom force field molecular dynamics (FFMD) simulations with the generalized Amber force field (GAFF) for organophosphorus (OP) and organochlorine (OC) compounds. Our work also addresses the current and important topic of force field validation, applied here to a set of nonaqueous organic liquids. Our approach differs from standard treatments, which validate force fields based on thermodynamic data. Utilizing radial distribution functions (RDFs), our results show that GAFF reproduces the AIMD-predicted asymmetric liquid structures moderately well for OP compounds that contain bulky alkyl groups. Among the OCs, RDFs obtained from FFMD overlap well with AIMD results, with some offsets in position and peak structuring. However, re-parameterization of GAFF for some OCs is needed to reproduce fully the liquid structures predicted by AIMD. The offsets between AIMD and FFMD peak positions suggest inconsistencies in the developed force fields, but, in general, GAFF is able to capture short-ranged and long-ranged interactions of OPs and OCs observed in AIMD. Along with the local coordination structure, we also compared enthalpies of vaporization. Overall, calculated bulk properties from FFMD compared reasonably well with experimental values, suggesting that small improvements within the FF should focus on parameters that adjust the bulk liquid structures of these compounds.
Helium is frequently used as a working medium for the generation of plasmas and is capable of energetic photon emissions. These energetic photon emissions are often attributed to the formation of helium excimer and subsequent photon emission. When the plasma device is exposed to another gas, such as nitrogen, this energetic photon emission can cause photoionization and further ionization wave penetration into the additional gas. Often ignored are the helium resonance emissions that are assumed to be radiation trapped and therefore not pertinent to photoionization. Here, experimental evidence for the presence of helium atomic emission in a pulsed discharge at ten's of Torr is shown. Simulations of a discharge in similar conditions agree with the experimental measurements. In this context, the role of atomic and molecular helium light emission on photoionization of molecular nitrogen in an ionization wave is studied using a kinetic modeling approach that accounts for radiation dynamics in a developing low-temperature plasma. Three different mixtures of helium at a total pressure of 250 Torr are studied in simulation. Photoionization of the nitrogen molecule by vacuum ultraviolet helium emission is used as the only seed source ahead of the ionization front. It is found that even though radiation trapped, the atomic helium emission lines are the significant source of photoionization of nitrogen. The significant effect of radiation trapped photon emission on ionization wave dynamics demonstrates the need to consider these radiation dynamics in plasma reactors where self-absorbed radiation is ignored.
A small number of associating groups incorporated onto a polymer backbone have dramatic effects on the mobility and viscoelastic response of the macromolecules in melts. These associating groups assemble, driving the formation of clusters, whose lifetime affects the properties of the polymers. Here, we probe the effects of the interaction strength on the structure and dynamics of two topologies, linear and star polymer melts, and further investigate blends of associative and non-associating polymers using molecular dynamics simulations. Polymer chains of approximately one entanglement length are described by a bead-spring model, and the associating groups are incorporated in the form of interacting beads with an interaction strength between them that is varied from 1 to 20 kBT. We find that, for all melts and blends, interaction of a few kBT between the associating groups drives cluster formation, where the size of the clusters increases with increasing interaction strength. These clusters act as physical crosslinkers, which slow the chain mobility. Blends of chains with and without associating groups macroscopically phase separate for interaction strength between the associating groups of a few kBT and above. For weakly interacting associating groups, the static structure function S(q) is well fit by functional form predicted by the random phase approximation where a clear deviation occurs as phase segregation takes place, providing a quantitative assessment of phase segregation.
Wire X-pinches (WXPs) have been studied comprehensively as fast (∼ 1 ns pulse width), small (∼ 1 μm) x-ray sources, created by twisting two or more fine wires into an "X"to produce a localized region of extreme magnetic pressure at the cross-point. Recently, two alternatives to the traditional WXP have arisen: The hybrid X-pinch (HXP), composed of two conical electrodes bridged by a thin wire or capillary, and the laser-cut foil X-pinch (LCXP), cut from a thin foil using a laser. We present a comparison of copper wire, hybrid, and laser-cut foil X-pinches on a single experimental platform: UC San Diego's ∼ 200 kA, 150 ns rise time GenASIS driver. All configurations produced 1-2 ns pulse width, ≤ 5 μm soft x-ray (Cu L-shell, ∼ 1 keV) sources (resolutions diagnostically limited) with comparable fluxes. WXP results varied with linear mass and wire count, but consistently showed separate pinch and electron-beam-driven sources. LCXPs produced the brightest (∼ 1 MW), smallest (≤ 5 μm) Cu K-shell sources, and spectroscopic data showed both H-like Cu K α lines indicative of source temperatures ≥ 2 keV, and cold K α (∼ 8050 eV) characteristic of electron beam generated sources, which were not separately resolved on other diagnostics (within 1-2 ns and ≤ 200 μm). HXPs produced minimal K-shell emission and reliably single, bright, and small L-shell sources after modifications to shape the early current pulse through them. Benefits and drawbacks for each configuration are discussed to provide potential X-pinch users with the information required to choose the configuration best suited to their needs.
Maximum pit sizes were predicted for dilute and concentrated NaCl and MgCl2 solutions as well as sea-salt brine solutions corresponding to 40% relative humidity (RH) (MgCl2-rich) and 76% RH (NaCl-rich) at 25 °C. A quantitative method was developed to capture the effects of various cathode evolution phenomena including precipitation and dehydration reactions. Additionally, the sensitivity of the model to input parameters was explored. Despite one's intuition, the highest chloride concentration (roughly 10.3 M Cl−) did not produce the largest predicted pit size as the ohmic drop was more severe in concentrated MgCl2 solutions. Therefore, the largest predicted pits were calculated for saturated NaCl (roughly 5 M Cl−). Next, it was determined that pit size predictions are most sensitive to model input parameters for concentrated brines. However, when the effects of cathodic reactions on brine chemistry are considered, the sensitivity to input parameters is decreased. Although there was not one main input parameter that influenced pit size predictions, two main categories were identified. Under similar chloride concentrations (similar RH), the water layer thickness (WL), and pit stability product, (i·x)sf, are the most influential factors. When varying chloride concentrations (RH), changes in WL, the brine specific cathodic kinetics on the external surface (captured in the equivalent current density (ieq)), and conductivity (κo) are the most influential parameters. Finally, it was noted that dehydration reactions coupled with precipitation in the cathode will have the largest effect on predicted pit size, and cause the most significant inhibition of corrosion damage.
Addamane, Sadhvikas J.; Laurain, Alexandre; Baker, Caleb W.; Rotter, Thomas J.; Watt, John; Reno, John L.; Balakrishnan, Ganesh; Moloney, Jerome V.
Semiconductor saturable absorber mirrors (SESAMs) enable passive modelocking of several ultrafast solid-state lasers. Conventionally, SESAMs in the 1-µm wavelength range have employed InGaAs quantum wells (QWs) as absorbers. Here we demonstrate a SESAM based on InAs/GaAs submonolayer quantum dots (SML QDs) capable of generating femtosecond pulses by passively modelocking a vertical-external-cavity surface-emitting laser (VECSEL). Structural measurements are carried out to verify the quality and composition of the QDs. Modelocking experiments with a VECSEL and the QD SESAM in a ring cavity configuration yield pulses as short as 185 fs at 1025 nm. Compared to a traditional QW absorber, SML QD SESAMs exhibit ~ 25% faster recovery times. This also translates to slower power degradation rates or higher damage thresholds in SML QD SESAMs.
Ryder, Landen D.; Ryder, Kaitlyn L.; Sternberg, Andrew L.; Kozub, John A.; Zhang, En X.; Linten, Dimitri; Croes, Kristof; Weller, Robert A.; Schrimpf, Ronald D.; Weiss, Sharon M.; Reed, Robert A.
Pulsed-laser induced single event current measurements on two geometries of waveguide-integrated germanium photodiodes were conducted over a range of operating voltages to examine the impact of photodiode geometry on the transient response. Vertical PIN photodiodes exhibit transients with a duration that is relatively independent of the operating voltage while the transient duration in lateral PIN photodiodes depends on operating voltage. Furthermore, the experimental measurements facilitate identification of device dimensions that impact the transient response. In this work, these results can be used to identify potential radiation mitigation strategies for photodiodes operating in a radiation environment. Understanding the implications of design choices is critical for designing integrated photonic systems that balance system performance with tolerance for radiation degradation.
Ryder, Kaitlyn L.; Ryder, Landen D.; Sternberg, Andrew L.; Kozub, John A.; Zhang, En X.; Lalumondiere, Stephen D.; Khachatrian, Ani; Buchner, Steven P.; Mcmorrow, Dale P.; Hales, Joel M.; Zhao, Yuanfu; Wang, Liang; Wang, Chuanmin; Weller, Robert A.; Schrimpf, Ronald D.; Weiss, Sharon M.; Reed, Robert A.
Heavy ion, focused x-ray, and pulsed laser single event transient experiments are performed on a silicon epitaxial diode. Collected charge, transient rise times, and transient fall times are calculated and compared between the different sources. It is observed that these transient shape characteristics depend on the source (ion, x-ray, or laser), even when similar amounts of charge are generated. Finally, the observed differences are examined and explained in terms of basic charge collection mechanisms.
Epitaxial lithium niobate (LNO) thin films are an attractive material for devices across a broad range of fields, including optics, acoustics, and electronics. These applications demand high-quality thin films without in-plane growth domains to reduce the optical/acoustical losses and optimize efficiency. Twin-free single-domain-like growth has been achieved previously, but it requires specific growth conditions that might be hard to replicate. In this work, a versatile nanocomposite-seeded approach is demonstrated as an effective approach to grow single-domain epitaxial lithium niobate thin films. Films are grown through a pulsed laser deposition method and growth conditions are optimized to achieve high-quality epitaxial film. A comprehensive microstructure characterization is performed and optical properties are measured. A piezoelectric acoustic resonator device is developed to demonstrate the future potential of the nanocomposite-seeded approach for high-quality LNO growth for radio frequency (RF) applications.
Industrial accidents, such as the Fukushima and Chernobyl disasters, release harmful chemicals into the environment, covering large geographical areas. Natural flora may serve as biological sensors for detecting metal contamination, such as cesium. Spectral detection of plant stresses typically employs a few select wavelengths and often cannot distinguish between different stress phenotypes. In this study, we apply hyperspectral reflectance imaging in the visible and near-infrared along with multivariate curve resolution (MCR) analysis to identify unique spectral signatures of three stresses in Arabidopsis thaliana: salt, copper, and cesium. While all stress conditions result in common stress physiology, hyperspectral reflectance imaging and MCR analysis produced unique spectral signatures that enabled classification of each stress. As the level of potassium was previously shown to affect cesium stress in plants, the response of A. thaliana to cesium stress under variable levels of potassium was also investigated. Increased levels of potassium reduced the spectral response of A. thaliana to cesium and prevented changes to chloroplast cellular organization. While metal stress mechanisms may vary under different environmental conditions, this study demonstrates that hyperspectral reflectance imaging with MCR analysis can distinguish metal stress phenotypes, providing the potential to detect metal contamination across large geographical areas.
In this position paper we will address challenges and opportunities relating to the design and codesign of application specific circuits. Given our background as computational scientists, our perspective is from the viewpoint of a highly motivated application developer as opposed to career computer architects
In this work, we present modal-based methods for model calibration in structural dynamics, and address several key challenges in the solution of gradient-based optimization problems with eigenvalues and eigenvectors, including the solution of singular Helmholtz problems encountered in sensitivity calculations, non-differentiable objective functions caused by mode swapping during optimization, and cases with repeated eigenvalues. Unlike previous literature that relied on direct solution of the eigenvector adjoint equations, we present a parallel iterative domain decomposition strategy (Adjoint Computation via Modal Superposition with Truncation Augmentation) for the solution of the singular Helmholtz problems. For problems with repeated eigenvalues we present a novel Mode Separation via Projection algorithm, and in order to address mode swapping between inverse iterations we present a novel Injective mode ordering metric. We present the implementation of these methods in a massively parallel finite element framework with the ability to use measured modal data to extract unknown structural model parameters from large complex problems. A series of increasingly complex numerical examples are presented that demonstrate the implementation and performance of the methods in a massively parallel finite element framework [7,5], using gradient-based optimization techniques in the Rapid Optimization Library (ROL) [21].
Grain boundaries in metallic materials can exist in a wide range of stable and metastable structures. In addition, the properties of a grain boundary may be altered through solute segregation. In this work, we present a formulation that combines the spectrum of embrittling potencies associated with solute segregation with site-occupancy statistics. As a prototype problem, we illustrate the relation between segregation and embrittlement in the case of S segregation to grain boundaries in Ni. To obtain a population of site segregation energies, we perform molecular statics calculations on 378 different symmetric-tilt grain boundaries and their free surface equivalents, using an embedded-atom method interatomic potential developed specifically for studying embrittlement. Our results show that it is important to consider both the energies associated with embrittlement and the probability of occupancy to describe the general embrittling nature of a grain boundary. When analyzed in isolation, certain grain boundaries show large embrittling potencies; however, that effect is diminished when the probability of S segregation to that grain boundary is considered within a polycrystal. We propose a new quantity, the embrittling estimator, which not only categorizes grain boundaries as embrittling or strengthening, but also considers site occupancy probabilities, so that the embrittlement behavior of grain boundaries within a network of grain boundaries can be compared. Finally, we examine the relationship between embrittlement behavior and innate grain boundary properties, such as the free volume, and find statistical evidence that the complex nature of embrittlement cannot be explained by linear correlations with excess volumes or energies. Ultimately, this combined approach provides a theoretical tool to assist grain boundary engineering of metastable alloys.
Here we examine approximate geometrically self-similar solutions to a parabolic free boundary value problem applied to alluvial fan surface morphology and growth. Alluvial fans are fan- or cone-shaped sedimentary deposits caused by the rapid deposition of sediment from a canyon discharging onto a flatter plain. Longitudinal, topographic profiles of fans can be readily described by a seemingly time independent dimensionless profile (DeChant et al., 1999). However, because an alluvial fan can be expected to grow over time, it is clear that this “steady” profile is certainly time dependent and can be described using a space-time self-similar solution. In an experimental and theory-based study, Guerit et al. (2014) developed a self-similar (or as they describe it a self-affine) linear solution based upon an approximate first order small parameter expansion solution for a 1-d homogeneous nonlinear diffusion equation. Direct substitution of this result into a linear diffusion equation suggests that this first order expression may not fully satisfy the associated governing equation. In contrast, we develop a more complete solution based upon a modeled approximation for the axi-symmetric formulation such that the associated temporal behavior is consistent with a 1/3 time power-law as described by Reitz and Jerolmack (2014). The resulting expression is an exact solution to a linear heat equation. We emphasize that a small parameter is not inherent to the resulting profile result and is not included in our model development. Though developed using rather different approaches, the formal solution developed here is in good agreement with the simple polynomial described by DeChant et al. (1999) suggesting that this self-similar solution is a suitable time dependent representation of alluvial fan longitudinal profile form and improves on earlier work.
Nanocrystalline (NC) metals suffer from an intrinsic thermal instability; their crystalline grains undergo rapid coarsening during processing treatments or under service conditions. Grain boundary (GB) solute segregation has been proposed to mitigate grain growth and thermally stabilize the grain structures of NC metals. However, the role of GB character in solute segregation and thermal stability of NC metals remains poorly understood. Herein, we employ high resolution microscopy techniques, atomistic simulations, and theoretical analysis to investigate and characterize the impact of GB character on segregation behavior and thermal stability in a model NC Pt-Au alloy. High resolution electron microscopy along with X-ray energy dispersive spectroscopy and automated crystallographic orientation mapping is used to obtain spatially correlated Pt crystal orientation, GB misorientation, and Au solute concentration data. Atomistic simulations of polycrystalline Pt-Au systems are used to reveal the plethora of GB segregation profiles as a function of GB misorientation and the corresponding impact on grain growth processes. With the aid of theoretical models of interface segregation, the experimental data for GB concentration profiles are used to extract GB segregation energies, which are then used to elucidate the impact of GB character on solute drag effects. Our results highlight the paramount role of GB character in solute segregation behavior. In broad terms, our approach provides future avenues to employ GB segregation as a microstructure design strategy to develop NC metallic alloys with tailored microstructures. This journal is
Powell, Amy; Acquesta, Erin C.S.; Davis, Warren L.; Nichol, Jefferey J.; Tezaur, Irina; Peterson, Kara; Rempe, Susan; Huerta, Jose G.
We propose a novel synthesis of observational and simulated data (climatological and biological) to enhance understanding of the real-world interplay between climate (here, the water cycle) and the epidemiology of water cycle-driven infectious disease. Aligning with Focal Area 2, predictive modeling using AI techniques, we will develop systems of hierarchical models to discover latent features of the water cycle. Our approach will leverage state-of-the-art in Artificial Intelligence (AI) to measure the degree to which climate change-driven shifts in water cycle can be predicted by supplementing sparse and irregular climate data with water cycle-driven infectious disease resources.