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At least 991 records · Page 55

Explaining and predicting human behavior and social dynamics in simulated virtual worlds: reproducibility, generalizability, and robustness of causal discovery methods

Ground Truth program was designed to evaluate social science modeling approaches using simulation test beds with ground truth intentionally and systematically embedded to understand and model complex Human Domain systems and their dynamics Lazer et al. (Science 369:1060–1062, 2020). Our multidisciplinary team of data scientists, statisticians, experts in Artificial Intelligence (AI) and visual analytics had a unique role on the program to investigate accuracy, reproducibility, generalizability, and robustness of the state-of-the-art (SOTA) causal structure learning approaches applied to fully observed and sampled simulated data across virtual worlds. In addition, we analyzed the feasibility of using machine learning models to predict future social behavior with and without causal knowledge explicitly embedded. In this paper, we first present our causal modeling approach to discover the causal structure of four virtual worlds produced by the simulation teams—Urban Life, Financial Governance, Disaster and Geopolitical Conflict. Our approach adapts the state-of-the-art causal discovery (including ensemble models), machine learning, data analytics, and visualization techniques to allow a human-machine team to reverse-engineer the true causal relations from sampled and fully observed data. We next present our reproducibility analysis of two research methods team’s performance using a range of causal discovery models applied to both sampled and fully observed data, and analyze their effectiveness and limitations. We further investigate the generalizability and robustness to sampling of the SOTA causal discovery approaches on additional simulated datasets with known ground truth. Our results reveal the limitations of existing causal modeling approaches when applied to large-scale, noisy, high-dimensional data with unobserved variables and unknown relationships between them. We show that the SOTA causal models explored in our experiments are not designed to take advantage from vasts amounts of data and have difficulty recovering ground truth when latent confounders are present; they do not generalize well across simulation scenarios and are not robust to sampling; they are vulnerable to data and modeling assumptions, and therefore, the results are hard to reproduce. Finally, when we outline lessons learned and provide recommendations to improve models for causal discovery and prediction of human social behavior from observational data, we highlight the importance of learning data to knowledge representations or transformations to improve causal discovery and describe the benefit of causal feature selection for predictive and prescriptive modeling.

97 MATHEMATICS AND COMPUTING↗

Low-Dimensional Components of Flows With Large Free/Moving-Surface Motion

Flow systems with highly nonlinear free/moving surface motion are common in engineering applications, such as wave impact and fluid-structure interaction (FSI) problems. In order to reveal the dynamics of such flows, as well as provide a reduced-order modeling (ROM) for large-scale applications, we propose a proper orthogonal decomposition (POD) technique that couples the velocity flow field and the level-set function field, as well as a proper normalization for the snapshots data so that the low-dimensional components of the flow can be retrieved with a priori knowledge of equal distribution of the total variance between velocity and level-set function data. Through numerical examples of a sloshing problem and a water entry problem, we show that the low-dimensional components obtained provide an efficient and accurate approximation of the flow field. Moreover, we show that the velocity contour and orbits projected on the space of the reduced basis greatly facilitate understanding of the intrinsic dynamics of the flow systems.

Engineering↗

A Concept for Platform Velocity Estimation Using a Multiphase Center Radar

An important part of a navigation system for a moving platform is the estimation of the rate of travel. This document presents a method for estimating the platform velocity in 3-dimensions using multiple antenna subarrays which could be used to augment navigation in a GPS-degraded environment. An advantage of this technique is that it does not require any knowledge of a positions of any landmarks. Results from radar data collected by the Sandia National Laboratories demonstration radar system are presented to illustrate the promise of this technique.

42 ENGINEERING↗

Fundamental Mechanisms Controlling Dislocation-Obstacle Interactions in Metals and Alloys

This project combined modeling and experimentation across micro-meso-macro length scales to investigate the role of long-range internal stresses associated with obstacles and dislocation populations, in the deformation response of cubic metals. In addition to unique insights into the physical behavior of metals, advances were also made in modeling techniques and tools at the meso and atomistic level, and new characterization methods were developed and disseminated to the scientific community. Twenty eight journal papers, two dissertations and three theses have served as vehicles to share the gained scientific knowledge, and two opensource software packages have been developed, maintained and distributed. Additional publications are in progress.

36 MATERIALS SCIENCE↗

Miniature Coil for Wireless Power and Data Transfer through Aluminum

This paper presents the design and development of miniature coils for wireless power and data transfer through metal. Our coil has a total size of 15 mm × 13 mm × 6 mm. Experimental results demonstrate that we can harvest 440 mW through a 1 mm-thick aluminum plate. Aluminum and stainless-steel barriers of different thicknesses were used to characterize coil performance. Using a pair of the designed coils, we have developed a through-metal communication system to successfully transfer data through a 1 mm-thick aluminum plate. A maximum data rate of 100 bps was achieved using only harvested power. To the best of our knowledge, this is the first report that demonstrates power and data transfer through aluminum using miniature coils.

42 ENGINEERING↗

LWRS Fuels Pathway: Engineering Design and Fuels Pathway - Initial Testing of the Hot Water Corrosion System

The Advanced LWR Nuclear Fuel Development R&D pathway performs strategic research focused on cladding designs leading to improved reactor core economics and safety margins. The research performed is to demonstrate the nuclear fuel technology advancements while satisfying safety and regulatory limits. These goals are met through rigorous testing and analysis. The nuclear fuel technology developed will assist in moving existing nuclear fuel technology to an improved level that would not be practical by industry acting independently. Strategic mission goals are to improve the scientific knowledge basis for understanding and predicting fundamental nuclear fuel and cladding performance in nuclear power plants, and to apply this information in the development of high-performance, high burn-up fuels. These will result in improved safety, cladding, integrity, and nuclear fuel cycle economics. To achieve these goals various methods for non-irradiated characterization testing of advanced cladding systems are needed. One such new test system is the Hot Water Corrosion System (HWCS) designed to develop new data for cladding performance assessment and material behavior under simulated off-normal reactor conditions. The HWCS is capable of exposing prototype rodlets to heated, high velocity water at elevated pressure for long periods of time (days, weeks, months). Water chemistry (dissolved oxygen, conductivity and pH) is continuously monitored. In addition, internal rodlet heaters inserted into cladding tubes are used to evaluate repeated thermal stressing and heat transfer characteristics of the prototype rodlets. In summary, the HWCS provides rapid ex-reactor evaluation of cladding designs in normal (flowing hot water) and off-normal (induced cladding stress), enabling engineering and manufacturing improvements to cladding designs before initiation of the more expensive and time consuming in-reactor irradiation testing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Holistic energy landscape management in 2D/3D heterojunction via molecular engineering for efficient perovskite solar cells

Constructing two-dimensional (2D) perovskite atop of 3D with energy landscape management is still a challenge in perovskite photovoltaics. Here, we report a strategy through designing a series of π-conjugated organic cations to construct stable 2D perovskites and to realize delicate energy level tunability at 2D/3D heterojunctions. As a result, the hole transfer energy barriers can be reduced both at heterojunctions and within 2D structures, and the preferable work function shift reduces charge accumulation at interface. Leveraging these insights and also benefitted from the superior interface contact between conjugated cations and poly(triarylamine) (PTAA) hole transporting layer, a solar cell with power conversion efficiency of 24.6% has been achieved, which is the highest among PTAA-based n-i-p devices to the best of our knowledge. The devices exhibit greatly enhanced stability and reproducibility. This approach is generic to several hole transporting materials, offering opportunities to realize high efficiency without using the unstable Spiro-OMeTAD.

14 SOLAR ENERGY↗

Unique attributes of cyanobacterial metabolism revealed by improved genome-scale metabolic modeling and essential gene analysis

Significance Genome-scale models of metabolism are important tools for metabolic engineering and production strain development. We present an experimentally validated and manually curated model of metabolism in Synechococcus elongatus PCC 7942 that ( i ) leads to discovery of unique metabolic characteristics, such as the importance of a truncated, linear TCA pathway, ( ii ) highlights poorly understood areas of metabolism as exemplified by knowledge gaps in nucleotide salvage, and ( iii ) accurately quantifies light input and self-shading. We now have a metabolic model that can be used as a basis for metabolic design in S. elongatus .

09 BIOMASS FUELS↗

Combining Tensor Decompositions and Graph Analytics to Provide Cyber Situational Awareness at HPC Scale

This paper describes MADHAT (Multidimensional Anomaly Detection fusing HPC, Analytics, and Tensors), an integrated workflow that demonstrates the applicability of HPC resources to the problem of maintaining cyber situational awareness. MADHAT combines two high-performance packages: ENSIGN for large-scale sparse tensor decompositions and HAGGLE for graph analytics. Tensor decompositions isolate coherent patterns of network behavior in ways that common clustering methods based on distance metrics cannot. Parallelized graph analysis then uses directed queries on a representation that combines the elements of identified patterns with other available information (such as additional log fields, domain knowledge, network topology, whitelists and blacklists, prior feedback, and published alerts) to confirm or reject a threat hypothesis, collect context, and raise alerts. MADHAT was developed using the collaborative HPC Architecture for Cyber Situational Awareness (HACSAW) research environment and evaluated on structured network sensor logs collected from Defense Research and Engineering Network (DREN) sites using HPC resources at the U.S. Army Engineer Research and Development Center DoD Supercomputing Resource Center (ERDC DSRC). To date, MADHAT has analyzed logs with over 650 million entries.

Cyber security, Tensor decomposition, graph analyt↗

Physical Sciences Vistas (Issue 3 2020)

In this issue, highlights of our outstanding R&D supporting the Laboratory’s nuclear security mission include the following. 1. The essential nuclear materials science contributions of MST’s Materials Properties Team to a range of Lab missions, operations, and initiatives. 2. Work in the Sigma Complex supporting NNSA’s Advanced Manufacturing Development milestones by members of Sigma Division and colleagues across the Laboratory and other NNSA sites. 3. Greg Dale’s role in the Lab’s molybdenum program and today as a technical lead on the Scorpius project. 4. Measurements that reveal the role thermal interfaces play in dynamic compression experiments. 5. The first-ever synthesis of an actinide framework, which offers opportunities for understanding these structures as potential radioactive waste forms and provides new models of actinide species transport in the environment. This issue also showcases, as part of our commitment to simultaneous excellence in mission operations and community relations, the successful high-hazard repair of the LANSCE accelerator, which resulted in a large team Laboratory Distinguished Performance Award, and a virtual Summer Physics Camp for Young Women that brought together participants from around the world, even as COVID kept them socially distant in their homes.

36 MATERIALS SCIENCE↗

Abradable Sealing Materials for Emerging IGCC-Based Turbine Systems (Final Report)

Reducing the gap between rotating and stationary parts in gas turbine engines, and mitigating gas leakage via these paths, can significantly increase the performance and attendant efficiency. One approach to reducing such gaps is to deploy abradable coatings on the stationary shroud components as seals, to reduce the blade-tip clearances under operational conditions. Abradable coatings must be able to withstand high temperature oxidation, thermal cycling, and erosion, while providing optimal controlled abrasion and associated shape retention. Existing abradable seals utilized in power generation turbines have generally been optimized for use with natural gas-fired systems; however, preliminary testing of syngas and high-hydrogen-content (HHC) fired turbines has shown that the stability of hot-section materials (and presumably abradable sealing materials) may be substantially altered due to characteristic changes in the combustion by-products (partial pressures of water vapor, etc.) as well as characteristic impurities and particulate matter entrained in the fuel. The primary focus of this research program has been to develop a mechanistic understanding of how the altered combustion environments modify the thermo-mechanical stability and performance of the sealing materials, including the requisite abradable sealing behavior. A key component of the research program carried out has been an exploration of mechanisms underpinning observed degradation processes, and an assessment of connections to the combustion environments and characteristic non-combustible constituents. The ultimate goal of the project has been to advance the goals of the Advanced Turbine Program by developing materials design protocols leading to turbine hot-section components with improved resistance to service lifetime degradation under advanced fuels exposures. This research program has evaluated the performance and degradation of ceramic abradable seals used in the high-temperature turbine sections of gas turbine engines. The focus has been two-fold: (1) to understand performance of such materials in relation to the turbines operating on coal-derived syngas and high hydrogen content (HHC) fuels, ultimately seeking an improved understanding of factors that control performance and durability of abradable seal materials for these combustion environments (and play into materials design protocols); and (2) to evaluate the potential of alternative materials as abradable seals for the higher temperatures expected with IGCC and HHC fueled turbine systems. In particular, we carried out an initial assessment of multi-layered systems of existing abradable seal materials (YSZ) and other ceramics. The research program also investigated several classes of abradable coatings under simulated exposures to syngas-based combustion environments, evaluating the relevant wear behavior, hardness, stability under cyclic oxidation, and general thermo-mechanical behavior. The research also attempted to develop alternatives to carrying out full-scale combustion-based abradability test rig exposures to evaluate materials system performance. The research has been focused on correlating the measured thermo-mechanical behavior, and controlled abrasive wear, with the intrinsic properties of the multilayer coatings and processing-controlled microstructural features that have shown attractive machinability characteristics based on weak interfacial bonding between the constituent phases at elevate temperatures (while maintaining thermochemical stability). This program has resulted in an improved mechanistic understanding of factors governing performance of high temperature abradable seals, and degradation mechanisms unique to IGCC-based power generation turbine systems and the realization of coal-derived syngas and HHC-based combustion environments – ultimately with the goal of developing a knowledge base upon which the design of coatings that retain optimal sealing characteristics and are more resistant to the observed wear/attack mechanisms, important aspects of advancing the goals of the DOE Advanced Turbine Program.

36 MATERIALS SCIENCE↗

Mechanical design of the highly porous cuttlebone: A bioceramic hard buoyancy tank for cuttlefish

Cuttlefish, a unique group of marine mollusks, produces an internal biomineralized shell, known as cuttlebone, which is an ultra-lightweight cellular structure (porosity, ~93 vol%) used as the animal’s hard buoyancy tank. Although cuttlebone is primarily composed of a brittle mineral, aragonite, the structure is highly damage tolerant and can withstand water pressure of about 20 atmospheres (atm) for the species Sepia officinalis . Currently, our knowledge on the structural origins for cuttlebone’s remarkable mechanical performance is limited. Combining quantitative three-dimensional (3D) structural characterization, four-dimensional (4D) mechanical analysis, digital image correlation, and parametric simulations, here we reveal that the characteristic chambered “wall–septa” microstructure of cuttlebone, drastically distinct from other natural or engineering cellular solids, allows for simultaneous high specific stiffness (8.4 MN∙m/kg) and energy absorption (4.4 kJ/kg) upon loading. We demonstrate that the vertical walls in the chambered cuttlebone microstructure have evolved an optimal waviness gradient, which leads to compression-dominant deformation and asymmetric wall fracture, accomplishing both high stiffness and high energy absorption. Moreover, the distribution of walls is found to reduce stress concentrations within the horizontal septa, facilitating a larger chamber crushing stress and a more significant densification. Overall, the design strategies revealed here can provide important lessons for the development of low-density, stiff, and damage-tolerant cellular ceramics.

42 ENGINEERING↗

A critical review on additive manufacturing of refractory alloys from a data analytics perspective- beyond nickel-based superalloys

Refractory alloys (RAs) are promising materials due to their exceptional physicochemical properties, but most research remains at the laboratory scale. For broader adoption, advancements in manufacturing are essential. Because their high stability makes conventional methods like machining and casting difficult, additive manufacturing (AM) is emerging as an effective approach for fabricating refractory alloy components. However, AM's repeated non-equilibrium thermal cycles introduce undesired features (e.g. defects, anisotropic microstructures, and residual stresses), which are magnified due to RAs’ unique properties. This paper comprehensively reviews the state-of-the-art methods of AM for refractory alloys. It explores data analytics techniques to establish design rules based on multi-fidelity experimental and computational methods. Furthermore, it investigates integrated, collaborative efforts to harmonise standalone databases, information, knowledge, and predictive models at multi-physics, multi-stage, and multi-scale. Unlike the existing literature that focuses primarily on material systems or process fundamentals, this work provides an integrated perspective on AM of refractory alloys from a data analytics standpoint, highlighting the roles of integrated computational materials engineering (ICME), verification, validation, and uncertainty quantification (VV&UQ), and digital twin-driven qualification in overcoming data scarcity and accelerating rapid qualification.

Additive manufacturing↗

High-Pressure Oxy-Syngas Ignition Delay Times With CO2 Dilution: Shock Tube Measurements and Comparison of the Performance of Kinetic Mechanisms

In this study, syngas combustion was investigated behind reflected shock waves in CO 2 bath gas to measure ignition delay times (IDT) and to probe the effects of CO 2 dilution. New syngas data were taken between pressures of 34.58–45.50 atm and temperatures of 1113–1275 K. This study provides experimental data for syngas combustion in CO 2 diluted environments: ignition studies in a shock tube (59 data points in 10 datasets). In total, these mixtures covered a range of temperatures T, pressures P, equivalence ratios φ , H 2 /CO ratio θ , and CO 2 diluent concentrations. Multiple syngas combustion mechanisms exist in the literature for modeling IDTs and their performance can be assessed against data collected here. In total, twelve mechanisms were tested and presented in this work. All mechanisms need improvements at higher pressures for accurately predicting the measured IDTs. At lower pressures, some of the models agreed relatively well with the data. Some mechanisms predicted IDTs which were two orders of magnitudes different from the measurements. This suggests that there is behavior that has not been fully understood on the kinetic models and is inaccurate in predicting CO 2 diluted environments for syngas combustion. To the best of our knowledge, current data are the first syngas IDTs measurements close to 50 atm under highly CO 2 diluted (85% per vol.) conditions.

Engineering↗

SYSTEMATIC MULTI-INDEX VALIDATIONS OF SIDI ENGINE FLOW FIELD LES COMPUTATIONS USING CRANK ANGLE-RESOLVED PIV MEASUREMENTS

In-cylinder flow fields make significant impacts on the fuel atomization, fuel mixture formation, and combustion process in spark ignition direct injection (SIDI) engines. In recent years, model-based simulation approaches are preferred in regard to investigating the transient in-cylinder flow field characteristics. Most commonly, the simulation models are validated using single representative flow field at a typical crank angle measured by particle image velocimetry (PIV). However, it provides only limited knowledge about the flow field which is highly three-dimensional and of transient nature. In this study, crank angle-resolved Ply measurements are conducted on three distinct planes inside the cylinder to capture the transient process of flow field characteristics which vary with the crank angle. These three planes consist of one tumble plane through the spark plug tip, one tumble plane along two intake ports, and one swirl plane at 30 mm below the cylinder head. Large eddy simulation (LES) is employed for the numerical computations using the CONVERGE codes. On the basis of large datasets for both temporal and spatial domains, a multi-index systematic validation approach is conducted. Crank angle-resolved calculations of global indices and local indices are implemented using the flow fields velocity data obtained from both PIV and LES on select planes. Global indices reveal the trends in similarities of different crank angle degrees and locations, while local indices give the detail comparison results. In summary, with the systematic multi-index validation approach, the crucial crank angle degrees and locations for model verification will be detected. Furthermore, the corresponding critical flow features are analyzed. Practical guideline of flow field validation is proposed.

Crank angle-resolved PIV↗

IER-517: Molybdenum Optimized Benchmark System Demonstrating Integral Correlations (MOBY DICK)

Nuclear criticality experiments are essential to the validation of nuclear data used in simulation software. The quality of nuclear data becomes paramount as simulation software becomes more relied upon for criticality safety studies and designs of nuclear systems. To improve the quality of nuclear data, experimenters can design critical experiments that are sensitive to isotope reaction pairs in materials of interest. The efforts conducted by the Organisation for Economic Co-operation and Development - Nuclear Energy Agency (OECD-NEA) Working Party on Nuclear Criticality Safety (WPNCS) Subgroup 8: Preservation of Expert Knowledge and Judgement Applied to Criticality Benchmarks (SG8) to categorize benchmarks according to their usefulness for nuclear data validation have been of great importance. Based on the OECD studies benchmark experiments included in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook are concisely used by nuclear data evaluators, criticality safety engineers and others to validate nuclear data and simulation results. A lack of benchmarks sensitive to molybdenum in the (ICSBEP), particularly in the intermediate range, was noted by Los Alamos National Laboratory (LANL), the French Institut de Radioprotection et de Sûreté Nucléaire (IRSN), and Y-12 National Security Site prompting them to submit a joint integral experiment request to the Nuclear Criticality Safety Program (NCSP) in 2019. The request included both HEU and Plutonium systems in order to validate differential nuclear data focusing on the intermediate energy range but also includes thermal and fast configurations. This document represents the preliminary design work for a series of molybdenum integral experiments known as Molybdenum Optimized Benchmark System Demonstrating Integral Correlations (MOBY DICK).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗