Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.
To mitigate adverse effects from molten corium following a reactor pressure vessel failure (RPVF), some new reactor designs employ a core catcher and a sacrificial material (SM), such as ceramic or concrete, to stabilize the molten corium and avoid containment breach. Existing reactors cannot easily be modified to include these SMs but could be modified to allow injectable cooling materials. Current reactor designs are limited to using water to stabilize the corium, but this can create other issues such as reaction of water with the concrete forming hydrogen gas. The novel SM proposed here is a granular carbonate mineral that can be used in existing light water reactor plants. The granular carbonate will decompose when exposed to heat, inducing an endothermic reaction to quickly solidify the corium in place and producing a mineral oxide and carbon dioxide. Corium spreading is a complex process strongly influenced by coupled chemical reactions, including decay heat from the corium, phase change, and reactions between the concrete containment and available water. A recently completed Sandia National Laboratories laboratory directed research and development (LDRD) project focused on two research areas: experiments to demonstrate the feasibility of the novel SM concept, and modeling activities to determine the potential applications of the concept to actual nuclear plants. Small-scale experiments using lead oxide (PbO) as a surrogate for molten corium demonstrate that the reaction of the SM with molten PbO results in a fast solidification of the melt due to the endothermic carbonate decomposition reaction and the formation of open pore structures in the solidified PbO from CO2 released during the decomposition. A simplified carbonate decomposition model was developed to predict thermal decomposition of carbonate mineral in contact with corium. This model was incorporated into MELCOR, a severe accident nuclear reactor code. A full-plant MELCOR simulation suggests that by the introduction of SM to the reactor cavity prior to RPVF ex-vessel accident progression, e.g., core-concrete interaction and core spreading on the containment floor, could be delayed by at least 15 h; this may be enough for additional accident management to be implemented to alleviate the situation.
Network data often contain sensitive relational information. One approach to protecting sensitive information while offering flexibility for network analysis is to share synthesized networks based on the information in originally observed networks. We employ differential privacy (DP) and exponential random graph models (ERGMs) and propose the DP-ERGM method to synthesize network data. We apply DP-ERGM to two real-world networks. We then compare the utility of synthesized networks generated by DP-ERGM, the DyadWise Randomized Response (DWRR) approach, and the Synthesis through Conditional distribution of Edge given nodal Attribute (SCEA) approach. In general, the results suggest that DP-ERGM preserves the original information significantly better than two other approaches in network structural statistics and inference for ERGMs and latent space models. Furthermore, DP-ERGM satisfies node DP through modeling the global network structure with ERGM, a stronger notion of privacy than the edge DP under which DWRR and SCEA operate.
Sjoberg, Carl M.; Killingsworth, Nick; Kolodziej, Christopher; Majumdar, Sreshtha S.; Szybist, James
In total, light-duty vehicles in the United States travel on the order of 3 trillion miles annually, providing tremendous societal and personal benefits. However, the environmental burden is excessive, prompting Co-Optimization of Fuel and Engines (Co-Optima) program efforts to provide the science needed to increase engine efficiency and produce non-fossil fuels with reduced greenhouse gas emissions. Boosted spark-ignition (SI) engines provide high power density by offering high loads and engine speeds, making them light-weight and attractive for light-duty vehicles. Unfortunately, the engine efficiency drops off at lower loads and speeds, where the engine spends most time during typical driving. Multimode SI engines can use a more efficient advanced lean combustion mode at lower loads and speeds, while reverting to boosted SI under high-load conditions. Within Co-Optima, multiple advanced lean combustion modes have been explored; these include stratified-charge SI, pre-chamber lean SI, and advanced compression ignition (ACI) techniques such as spark-assisted compression ignition (SACI). For these combustion modes, focus has been on determining fuel properties that enable higher engine efficiency, clean and stable combustion, and effective exhaust aftertreatment. This report highlights recent efforts funded by the Vehicle Technologies Office at multiple National Laboratories that supported the multimode project in Co-Optima. It also includes a brief summary of biofuel production research funded by the Bioenergy Technologies Office.
For decades, it has been observed that the commonly used Borgnakke-Larsen method for energy redistribution in Direct Simulation Monte Carlo codes fails to satisfy the principle of detailed balance when coupled to a wide variety of temperature dependent relaxation models, while seemingly satisfying detailed balance when coupled to others. Many attempts have been made to remedy the issue, yet much ambiguity remains, and no consensus appears in the literature regarding the root cause of the intermittent compatibility of the Borgnakke-Larsen method with temperature dependent relaxation models. This paper alleviates that ambiguity by presenting a rigorous theoretical derivation of the Borgnakke-Larsen method's requirement for satisfying detailed balance. Specifically, it is shown that the Borgnakke-Larsen method maintains detailed balance if and only if the probability of internal-energy exchange during a collision depends only on collision invariants (e.g., total energy). The consequences of this result are explored in the context of several published definitions of relaxation temperature, including translational, total, and cell-averaged temperatures. Of particular note, it is shown that cell-averaged temperatures, which have been widely discussed in the literature as a way to ensure equilibrium is reached, also fail in a similar, although less dramatic, fashion when the aforementioned relationship is not enforced. The developed theory can be used when implementing existing or new relaxation models and will ensure that detailed balance is satisfied.
Keefe, Kevin; Alhajaji, Hassam; Brubaker, Erik B.; Druetzler, Andrew; Learned, John; Maggi, Paul; Manfredi, Juan J.; Nishimura, Kurtis; Souza, Bejamin P.; Steele, John T.; Sweany, Melinda; Takahashi, Eric
The optically segmented single volume scatter camera (OS-SVSC) aims to image neutron sources for nuclear nonproliferation applications using the kinematic reconstruction of elastic double-scatter events. We report on the design, construction, and calibration of one module of a new prototype. The module includes 16 EJ-204 organic plastic scintillating bars individually wrapped in Teflon tape, each measuring 0.5 {\mathrm {cm}}\times 0.5 {\mathrm {cm}}\times 20 {\mathrm {cm}}. The scintillator array is coupled to two custom silicon photomultiplier (SiPM) boards consisting of a 2\times 8 array of SensL J-Series-60035 SiPMs, which are read out by a custom 16 channel DRS4 based digitizer board. The electrical crosstalk between SiPMs within the electronics chain is measured as 0.76\% \,\pm \,0.11\% among all 16 channels. We report the detector response of one module including interaction position, time, and energy, using two different optical coupling materials: EJ-560 silicone rubber optical coupling pads and EJ-550 optical coupling grease. We present results in terms of the overall mean and standard deviation of the z -position reconstruction and interaction time resolutions for all 16 bars in the module. We observed the 1\sigma z -position resolution for gamma interactions in the 0.3-0.4 MeVee range to be 2.24 cm ± 1.10 cm and 1.45 cm ± 0.19 cm for silicone optical coupling pad and optical grease, respectively. The observed 1\sigma interaction time resolution is 265 ps ± 29 ps and 235 ps ± 10 ps for silicone optical coupling pad and optical grease, respectively.
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.
Advances in machine learning algorithms and increased computational efficiencies give engineers new capabilities and tools to apply to engineering design. Machine learning models can approximate complex functions and, therefore, can be useful for various tasks in the engineering design workflow. This paper investigates using reinforcement learning (RL), a subset of machine learning that teaches an agent to complete a task through accumulating experiences in an interactive environment, to automate the designing of 2D discretized topologies. RL agents use past experiences to learn sequential sets of actions to best achieve some objective. In the proposed environment, an RL agent can make sequential decisions to design a topology by removing elements to best satisfy compliance minimization objectives. After each action, the agent receives feedback by evaluating how well the current topology satisfies the design objectives. After training, the agent was tasked with designing optimal topologies under various load cases. The agent's proposed designs had similar or better compliance minimization performance to those produced by traditional gradient-based topology optimization methods. These results show that a deep RL agent can learn generalized design strategies to satisfy multi-objective design tasks and, therefore, shows promise as a tool for arbitrarily complex design problems across many domains.
Worldwide growth in electric vehicle use is prompting new installations of private and public electric vehicle supply equipment (EVSE). EVSE devices support the electrification of the transportation industry but also represent a linchpin for power systems and transportation infras-tructures. Cybersecurity researchers have recently identified several vulnerabilities that exist in EVSE devices, communications to electric vehicles (EVs), and upstream services, such as EVSE vendor cloud services, third party systems, and grid operators. The potential impact of attacks on these systems stretches from localized, relatively minor effects to long-term national disruptions. Fortunately, there is a strong and expanding collection of information technology (IT) and operational technology (OT) cybersecurity best practices that may be applied to the EVSE environment to secure this equipment. In this paper, we survey publicly disclosed EVSE vulnerabilities, the impact of EV charger cyberattacks, and proposed security protections for EV charging technologies.
Response to elongational flow is fundamental to soft matter and directly impacts new developments in a broad range of technologies form polymer processing and microfluidics to controlled flow in biosystems. Of particular significance are the effects of elongational flow on self-assembled systems where the interactions between the fundamental building blocks control their adaptation. Here we probe the effects of associating groups on the structure and dynamics of linear polymer melts in uniaxial elongation using molecular dynamics simulations. We study model polymers with randomly incorporated backbone associations with interaction strengths varying from 1kBT to 10kBT. These associating groups drive the formation of clusters in equilibrium with an average size that increases with interaction strength. Flow drives these clusters to continuously break and reform as chains stretch. These flow-driven cluster dynamics drive a qualitative transition in polymer elongation dynamics from homogeneous to nanoscale localized yield and cavitation as the association strength increases.
This user’s guide documents capabilities in Sierra/SolidMechanics which remain “in-development” and thus are not tested and hardened to the standards of capabilities listed in Sierra/SM 5.8 User’s Guide. Capabilities documented herein are available in Sierra/SM for experimental use only until their official release. These capabilities include, but are not limited to, novel discretization approaches such as the conforming reproducing kernel (CRK) method, numerical fracture and failure modeling aids such as the extended finite element method (XFEM) and J-integral, explicit time step control techniques, dynamic mesh rebalancing, as well as a variety of new material models and finite element formulations.
We present a combination of machine-learned models that predicts the surface elastic properties of general free surfaces in face-centered cubic (FCC) metals. These models are built by combining a semi-analytical method based on atomistic simulations to calculate surface properties with the artificial neural network (ANN) method or the boosted regression tree (BRT) method. The latter is also used to link bulk properties and surface orientation to surface properties. The surface elastic properties are represented by their invariants considering plane elasticity within a polar method. The resulting models are shown to accurately predict the surface elastic properties of seven pure FCC metals (Cu, Ni, Ag, Au, Al, Pd, Pt). The BRT model reveals the correlations between bulk and corresponding surface properties in terms of invariants, which can be used to guide the design of complex nano-sized particles, wires and films. Finally, by expressing the surface excess energy density as a function of surface elastic invariants, fast predictions of surface energy as a function of in-plane deformations can be made from these model constructs.
Aims: High-resolution information on soils’ vulnerability to climate-induced soil organic carbon (SOC) loss can enable environmental scientists, land managers, and policy makers to develop targeted mitigation strategies. This study aims to estimate baseline and decadal changes in continental US surface SOC stocks under future emission scenarios. Location: Continental United States. Time period: 2014–2100. Methods: We used recent SOC field observations (n = 6,213 sites), environmental factors (n = 32), and an ensemble machine learning (ML) approach to estimate baseline SOC stocks in surface soils across the continental United States at 100-m spatial resolution, and decadal changes under the projected climate scenarios of Coupled Model Intercomparison Project Phase Six (CMIP6) earth system models (ESMs). Results: Baseline SOC projections from ML approaches captured more than 50% of variability in SOC observations, whereas ESMs represented only 6–16% of observed SOC variability. ML estimates showed a mean total loss of 1.8 Pg C from US surface soils under the high-emission scenario by 2100, whereas ESMs showed no significant change in SOC stocks with wide variation among ESMs. Both ML and ESM predictions agree on the direction of SOC change (net emissions or sequestration) across 46–51% of continental US land area. These differences are attributable to the high-resolution site-specific data used in the ML models compared to the relatively coarse grid represented in CMIP6 ESMs. Main conclusions: Our high-resolution estimates of baseline SOC stocks, identification of key environmental controllers, and projection of SOC changes from US land cover types under future climate scenarios suggest the need for high-resolution simulations of SOC in ESMs to represent the heterogeneity of SOC. We found that the SOC change is sensitive to key soil related factors (e.g. soil drainage and soil order) that have not been historically considered as input parameters in ESMs, because currently more than 95% variability in the SOC of CMIP6 ESMs is controlled by net primary productivity, temperature, and precipitation. Using additional environmental factors to estimate the baseline SOC stocks and predict the future trajectory of SOC change can provide more accurate results.
To meet stringent emissions regulations on soot emissions, it is critical to further advance the fundamental understanding of in-cylinder soot formation and oxidation processes. Among several optical techniques for soot quantification, diffuse back-illumination extinction imaging (DBI-EI) has recently gained traction mainly due to its ability to compensate for beam steering, which if not addressed, can cause unacceptably high measurement uncertainty. Until now, DBI-EI has only been used to measure the amount of soot along the line of sight, and in this work, we extend the capabilities of a DBI-EI setup to also measure in-cylinder soot temperature. This proof of concept of diffuse back-illumination temperature imaging (DBI-TI) as a soot thermometry technique is presented by implementing DBI-TI in a single cylinder, heavy-duty, optical diesel engine to provide 2-D line-of-sight integrated soot temperature maps. The potential of DBI-TI to be an accurate thermometry technique for use in optical engines is analyzed. The achievable accuracy is due in part to simultaneous measurement of the soot extinction, which circumvents the uncertainty in dispersion coefficients that depend on the optical properties of soot and the wavelength of light utilized. Analysis shows that DBI-TI provides temperature estimates that are closer to the mass-averaged soot temperature when compared to other thermometry techniques that are more sensitive to soot temperature closer to the detector. Furthermore, uncertainty analysis and Monte Carlo (MC) simulations provide estimates of the temperature measurement errors associated with this technique. The MC simulations reveal that for the light intensities and optical densities encountered in these experiments, the accuracy of the DBI-TI technique is comparable or even better than other established optical thermometry techniques. Thus, DBI-TI promises to be an easily implementable extension to the existing DBI-EI technique, thereby extending its ability to provide comprehensive line-of-sight integrated information on soot.
Metals subjected to irradiation environments undergo microstructural evolution and concomitant degradation, yet the nanoscale mechanisms for such evolution remain elusive. Here, we combine in situ heavy ion irradiation, atomic resolution microscopy, and atomistic simulation to elucidate how radiation damage and interfacial defects interplay to control grain boundary (GB) motion. While classical notions of boundary evolution under irradiation rest on simple ideas of curvature-driven motion, the reality is far more complex. Focusing on an ion-irradiated Pt Σ3 GB, we show how this boundary evolves by the motion of 120° facet junctions separating nanoscale {112} facets. Our analysis considers the short- and mid-range ion interactions, which roughen the facets and induce local motion, and longer-range interactions associated with interfacial disconnections, which accommodate the intergranular misorientation. We suggest how climb of these disconnections could drive coordinated facet junction motion. These findings emphasize that both local and longer-range, collective interactions are important to understanding irradiation-induced interfacial evolution.
Medium scale (30 cm diameter) methanol pool fires were simulated using the latest fire modeling suite implemented in Sierra/Fuego, a low Mach number multiphysics reacting flow code. The sensitivity of model outputs to various model parameters was studied with the objective of providing model validation. This work also assesses model performance relative to other recently published large eddy simulations (LES) of the same validation case. Two pool surface boundary conditions were simulated. The first was a prescribed fuel mass flux and the second used an algorithm to predict mass flux based on a mass and energy balance at the fuel surface. Gray gas radiation model parameters (absorption coefficients and gas radiation sources) were varied to assess radiant heat losses to the surroundings and pool surface. The radiation model was calibrated by comparing the simulated radiant fraction of the plume to experimental data. The effects of mesh resolution were also quantified starting with a grid resolution representative of engineering type fire calculations and then uniformly refining that mesh in the plume region. Simulation data were compared to experimental data collected at the University of Waterloo and the National Institute of Standards and Technology (NIST). Validation data included plume temperature, radial and axial velocities, velocity temperature turbulent correlations, velocity velocity turbulent correlations, radiant and convective heat fluxes to the pool surface, and plume radiant fraction. Additional analyses were performed in the pool boundary layer to assess simulated flame anchoring and the effect on convective heat fluxes. This work assesses the capability of the latest Fuego physics and chemistry model suite and provides additional insight into pool fire modeling for nonluminous, nonsooting flames.
Mishra, Umakant; Kim, You J.; Laffly, Dominique; Kim, Se E.; Nilsen, Lennart; Chi, Junhwa; Nam, Sungjin; Lee, Yong B.; Jeong, Sujeong; Yoo Kyung Lee, Yoo K.; Jung, Ji Y.
Glacier forelands provide an excellent opportunity to investigate vegetation succession and soil development along the chronosequence; however, there are few studies on soil biogeochemical changes from environmental factors, aside from time. This study aimed to investigate soil development and biogeochemical changes in the glacier foreland of Midtre Lovénbreen, Svalbard, by considering various factors, including time. Eighteen vegetation and soil variables were measured at 38 different sampling sites of varying soil age, depth, and glacio-fluvial activity. Soil organic matter (SOM) was quantitatively measured, and the compositional changes in SOM were determined following size-density fractionation. In the topsoil, the soil organic carbon (SOC) and total nitrogen (N) content was found to increase along the soil chronosequence and were highly correlated with vegetation-associated variables. These findings suggest that plant-derived material was the main driver of the light fraction of SOM accumulation in the topsoil. The heavy fractions of SOM were composed of microbially transformed organic compounds, eventually contributing to SOM stabilization within short 90-yr deglaciation under harsh climatic conditions. In addition to time, the soil vertical profiles showed that other environmental parameters, also affected the soil biogeochemical properties. The high total phosphorous (P) content and electrical conductivity in the topsoil were attributed to unweathered subglacial materials and a considerable amount of inorganic ions from subglacial meltwater. The high P and magnesium content in the subsoil were attributed to parent materials, while the high sodium and potassium content in the surface soil were a result of sea-salt deposition. Glacio-fluvial runoff hampered ecosystem development by inhibiting vegetation development and SOM accumulation. This study emphasizes the importance of considering various soil-forming factors, including parent/subglacial materials, aeolian deposition, and glacio-fluvial runoff, as well as soil age, to obtain a comprehensive understanding of the ecosystem development in glacier forelands.
Electrochemical characteristics and semiconducting behavior of additively manufactured electron beam melted (EBM) and wrought (WR) Ti–6Al–4V (Ti-G5) are compared in Ringer’s physiological solution. X-ray diffraction (XRD) and field emission scanning electron microscopy (FE-SEM) confirmed the α + β structure of the tested materials, with two different microstructure types of “bimodal” and “basket-weave” for WR and EBM, respectively. Potentiodynamic polarization (PDP) revealed that the corrosion current density for EBM (icorr = 0.27 ± 0.06 μA cm−2) is less than the WR (icorr = 0.70 ± 0.05 μA cm−2). Moreover, potentiostatic polarization (PS) that was employed to form the passive layers at three different potentials of 300, 500, and 700 mVAg/AgCl, showed that the passive films on the EBM sample are thinner. This finding was confirmed by electrochemical impedance spectroscopy (EIS). Furthermore, through Mott–Schottky (M–S) analysis, donor densities on WR passive films were found to be ~ 1.5 times larger than EBM. Although PS and EIS confirmed that the passive layer on EBM is thinner, it provides higher corrosion resistance than WR. The passive layer on both samples were found to have n-type characteristics with a duplex structure. Graphical abstract: [Figure not available: see fulltext.]
Stochastic modelling approaches are presented to capture random effects at multiple time and length scales. Random processes that occur at the microscale produce nondeterministic effects at the macroscale. Here we present three stochastic modeling approaches that describe random processes at microscopic length scales and map these processes to the macroscopic length scale. The first stochastic modeling approach is based upon a particle based numerical technique to solve a Stochastic Differential Equation (SDE) using an arbitrary diffusion process to capture random processes at the microstructural level. The second approach prescribes a Probability Density Function (PDF) for the drift and diffusion of the random variable derived using the forward and backward Kolmogorov equations. This method requires mean and drift evolution PDF transport equations. The third approach is the coupling of multiple random variables which are dependent on each other. The relationship of the PDFs and a coupling function, known as a copula, produces a Joint Probability Density Function (JPDF). These stochastic modeling approaches are implemented into a Multiple Component (MC) shock physics computational code and used to model statistical fracture and reactive flow applications.
Reactive Co/Al multilayers are uniformly structured materials that may be ignited to produce rapid and localized heating. Prior studies varying the bilayer thickness (i.e., sum of two individual layers of Co and Al) have revealed different types of flame morphologies, including: (a) steady/planar, (b) wavy/periodic, and (c) transverse bands, originating in the flame front. These instabilities resemble the “spin waves” first observed in the early studies of solid combustion (i.e., Ti cylinder in a N2 atmosphere), and are likewise thought to be due to the balance of heat released by reaction and heat conduction forward into the unreacted multilayer. However, the multilayer geometry and three-dimensional (3D) edge effects are relatively unexplored. In this work, a new diffusion-limited reaction model for Co/Al multilayers was implemented in large, novel 3D finite element analysis (FEA) simulations, in order to study the origins of these spinlike flames. This reaction model builds upon previous work by introducing three new phase-dependent property models for: (1) the diffusion coefficient, (2) anisotropic thermal conductivity tensor, and (3) bulk heat capacity, as well as one additional model for the bilayer-dependent heat of reaction. These novel 3D simulations are the first to predict both steady and unsteady flames in Co/Al multilayers. Moreover, two unsteady modes of flame propagation are identified, which depend on the enhanced conduction losses with slower flames, as well as flame propagation around notched edges. Future work will consider the generality of the current modeling approach and also seek to define a more generalized set of stability criteria for additional multilayer systems.