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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 667 records · Page 37

Improved Hybrid Modeling of Spent Fuel Storage Facilities

This work developed a new computational method for improving the ability to calculate the neutron flux in deep-penetration radiation shielding problems that contain areas with strong streaming. The “gold standard” method for radiation transport is Monte Carlo (MC) as it samples the physics exactly and requires few approximations. Historically, however, MC was not useful for shielding problems because of the computational challenge of following particles through dense shields. Instead, deterministic methods, which are superior in term of computational effort for these problems types but are not as accurate, were used. Hybrid methods, which use deterministic solutions to improve MC calculations through a process called variance reduction, can make it tractable from a computational time and resource use perspective to use MC for deep-penetration shielding. Perhaps the most widespread and accessible of these methods are the Consistent Adjoint Driven Importance Sampling (CADIS) and Forward-Weighted CADIS (FW-CADIS) methods. For problems containing strong anisotropies, such as power plants with pipes through walls, spent fuel cask arrays, active interrogation, and locations with small air gaps or plates embedded in water or concrete, hybrid methods are still insufficiently accurate. In this work, a new method for generating variance reduction parameters for strongly anisotropic, deep penetration radiation shielding studies was developed. This method generates an alternate form of the adjoint scalar flux quantity, Φ Ω , which is used by both CADIS and FW-CADIS to generate variance reduction parameters for local and global response functions, respectively. The new method, called CADIS-Ω, was implemented in the Denovo/ADVANTG software. Results indicate that the flux generated by CADIS-Ω incorporates localized angular anisotropies in the flux more effectively than standard methods. CADIS-Ω outperformed CADIS in several test problems. This initial work indicates that CADIS- may be highly useful for shielding problems with strong angular anisotropies. This is a benefit to the public by increasing accuracy for lower computational effort for many problems that have energy, security, and economic importance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Quantitatively accurate calculations for spin-state ordering in transition-metal complexes typically demand a robust multiconfigurational treatment. The poor scaling of such methods with increasing size makes them impractical for large, strongly correlated systems. Density matrix embedding theory (DMET) is a fragmentation approach that can be used to specifically address this challenge. The single-determinantal bath framework of DMET is applicable in many situations, but it has been shown to perform poorly for molecules characterized by strong correlation when a multiconfigurational self-consistent field solver is used. To ameliorate this problem, the localized active space self-consistent field (LASSCF) method was recently described. Here in this work, LASSCF is applied to predict spin-state energetics in mono- and di-iron systems, and we show that the model offers an accuracy equivalent to that of CASSCF but at a substantially lower computational cost. Performance as a function of basis set and active space is also examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Visual Analytics Framework for the Detection of Anomalous Call Stack Trees in High Performance Computing Applications

Anomalous runtime behavior detection is one of the most important tasks for performance diagnosis in High Performance Computing (HPC). Most of the existing methods find anomalous executions based on the properties of individual functions, such as execution time. However, it is insufficient to identify abnormal behavior without taking into account the context of the executions, such as the invocations of children functions and the communications with other HPC nodes. We improve upon the existing anomaly detection approaches by utilizing the call stack structures of the executions, which record rich temporal and contextual information. With our call stack tree (CSTree) representation of the executions, we formulate the anomaly detection problem as finding anomalous tree structures in a call stack forest. The CSTrees are converted to vector representations using our proposed stack2vec embedding. Structural and temporal visualizations of CSTrees are provided to support users in the identification and verification of the anomalies during an active anomaly detection process. Furthermore, three case studies of real-world HPC applications demonstrate the capabilities of our approach.

97 MATHEMATICS AND COMPUTING↗

Super Resolving Unrolled Neural Networks for Remote Sensing

In remote sensing systems, the capabilities of the system are constrained by the complex interactions between size, weight, and power (SWAP) of potential designs. In electro-optical (EO) systems, examples of these critical parameters include the system’s sensitivity and resolution. Those parameters can be increased by ever larger optical apertures and focal planes but at the cost of more SWAP. Multi-image super resolution (MISR) techniques allow resolution to be enhanced via computation rather than more sophisticated optical hardware. These algorithms combine multiple images together into a single, higher resolution image, trading temporal resolution and computation for spatial resolution. Fielded MISR techniques, such as Drizzle, can require several hundred images to create a single super resolved image, implying reduced temporal resolution, increased data acquisition load, and limiting mission applications. Iterative techniques, such as model-based image reconstruction and compressive sensing, have been shown to create super resolved images using fewer images than Drizzle. They do this by posing an optimization problem that balances accuracy between a highly accurate physical model and an image model. In the case of super resolution, the physical model is defined by the relation between low resolution input images and the desired high resolution output image. The image model encodes some assumptions about the super resolved image. These assumptions are meant to suppress reconstruction artifacts that arise due to deterministic physical model error, stochastic measurement noise, and potential undersampling. In practice, the performance of iterative methods are limited by imaging models compatible with optimization. Deep learning-based methods can effectively learn image models of arbitrary complexity, but lack the theoretical explainability and robustness of iterative techniques. Consensus equilibrium (CE) generalizes the iterative techniques beyond optimization, enabling blackbox algorithms such as traditional and neural image denoisers to be used as the image model. CE-based approaches retain much of the explainability and robustness of iterative techniques while allowing the expressiveness of machine learning image models to be used. Additionally, by unrolling iterations of CE with an embedded image denoiser, the image denoiser can be further trained and specialized to the specific application with potentially higher quality reconstructions. Under this project, we demonstrated the feasibility of training an unrolled neural network based upon CE. While we didn’t train one, we showed that the CE process is differentiable and its gradient can be tractably computed. We also explored the usage of a variants of CE akin to generative neural works. Most importantly, we applied the CE framework to a number of problems including non-blind deconvolution, upsampling, single-image super resolution, MISR, event-based sensing, and saturated deconvolution. Our MISR prototype creates high quality reconstructions with an order of magnitude fewer images than previous approaches and, critically, produces these reconstructions fast enough for practical usage.

47 OTHER INSTRUMENTATION↗

Microscale-Resolution Thermal Mapping Using a Flexible Platform of Patterned Quantum Sensors

Here, temperature sensors with micro- and nanoscale spatial resolution have long been explored for their potential to investigate the details of physical systems at an unprecedented scale. In particular, the rapid miniaturization of transistor technology, with its associated steep boost in power density, calls for sensors that accurately monitor heating distributions. Here, we report on a simple and scalable fabrication approach, based on directed self-assembly and transfer-printing techniques, to constructing arrays of nanodiamonds containing temperature-sensitive fluorescent spin defects. The nano-particles are embedded within a low-thermal-conductivity matrix that allows for repeated use on a wide range of systems with minimal spurious effects. Additionally, we demonstrate access to a wide spectrum of array parameters ranging from sparser single-particle arrays, with the potential for quantum computing applications, to denser devices with 98 ± 0.8% yield and stronger photoluminescence signals, ideal for temperature measurements. With these, we experimentally reconstruct the temperature map of an operating coplanar waveguide to confirm the accuracy of these platforms.

47 OTHER INSTRUMENTATION↗

Active learning of a crystal plasticity flow rule from discrete dislocation dynamics simulations

Continuum-scale material deformation models, such as crystal plasticity (CP), can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e. mesoscale) models. The procedure to generate and extract the relevant information is however typically complex and ad hoc, involving decision and intervention by domain experts, leading to long development times. In this study, we develop a principled approach for calibration of continuum-scale models using lower scale information by representing a CP flow rule as a Gaussian process model. This representation allows for efficient parameter space exploration, guided by the uncertainty embedded in the model through a process known as Bayesian optimization (BO). We demonstrate a semi-autonomous BO loop which instantiates discrete dislocation dynamics simulations whose initial conditions are automatically chosen to optimize the uncertainty of a model CP flow rule. Our self-guided computational pipeline efficiently generated a dataset and corresponding model whose error, uncertainty, and physical feature sensitivities were validated with comparison to an independent dataset four times larger, demonstrating a valuable and efficient active learning implementation readily transferable to similar material systems.

36 MATERIALS SCIENCE↗

A closer look at corrosion of steel reinforcement bars in concrete using 3D neutron and X-ray computed tomography

Corrosion of reinforcing bars constitutes the largest threat to the durability of concrete structures. Thus, several studies have investigated the nature of the corrosion products, most using post-mortem analyses. However, corrosion products evolve when in contact with oxygen, hindering result interpretation. This work presents instead a state-of-the-art, non-destructive 3D method for the assessment of corrosion of embedded reinforcements. Multimodal neutron and X-ray tomography was used to observe, non-destructively, the characteristics of the corrosion products in two concrete samples, with the aim of investigating possible benefits of the use of this technique for reinforced concrete structures. One sample was naturally corroded, extracted from an 81-year-old bridge, the other was corroded via the galvanostatic method, resulting in corrosion-induced cracks. Quantitative and qualitative data was acquired, including the iron-to-rust volumetric ratio in macroscopic interfacial voids and the thickness of the corrosion layer at the steel concrete interface. The iron-to-rust volumetric ratio corresponded to large, soluble, corrosion products, forming in environments with low availability of oxygen for both samples.

36 MATERIALS SCIENCE↗

Equipping Neural Network Surrogates with Uncertainty for Propagation in Physical Systems

Coarse-grained or filtered models typically rely on closure models to account for unresolved scales. For instance, large eddy simulation for modeling turbulent fluid flows explicitly resolves the largest scales, but requires modeling closure terms to account for the sub-filter scales. With the vast amount of data available from high-fidelity simulations, there are unique opportunities to leverage data-driven modeling techniques to formulate expressive and flexible closure models. Despite their flexibility, data-driven models struggle in domain shift settings, i.e. when deployed in configurations not captured in the training dataset. In particular, the efficacy of neural network surrogates is difficult to assess a priori due to the deterministic, point-estimate nature of predictions. In high-consequence applications, such models require reliable uncertainty estimates in the data-informed and out-of-distribution regimes. To quantify uncertainties in both regimes, we employ Bayesian neural networks which are able to capture both epistemic and aleatoric uncertainties. We will discuss challenges associated with the training and evaluation of these networks. Furthermore, we will discuss uncertainty embedding strategies to enable efficient sampling and propagation of uncertainty through high-fidelity simulations.

Bayesian neural networks↗

Development and Validation of Resistance-Capacitance Model (RCM) for Phase Change Material (PCM) Embedded in 3D Periodic Structures

The low thermal conductivity of Phase Change Materials (PCM) can be improved with extended surfaces such as additively manufactured 3D periodic lattice structures. Three different aluminum alloy-based lattices (base sizes 10, 20, and 40 mm) with average porosity of 0.95 filled with paraffin wax, with a nominal phase change temperature of 55°C, were experimentally investigated. In this work, a computationally efficient 2D Resistance Capacitance-based model (RCM) was developed for predicting the thermal characteristics of these geometries. Non-uniform porosity in the PCM-metal domain was estimated using image processing and served as model input. The solver does not solve for higher-order physics as in CFD but still can provide a good prediction of thermal resistance and energy storage at a very low computational cost. The simulation-to-real-time factor for this geometry is of the order of 10-4, while CFD simulations typically have a real-time factor greater than 1. The model was validated against the experimental data for melting under three different heat fluxes (6250 W/m2, 12500 W/m2, and 18750 W/m2). The mean deviation of the predicted average PCM temperature was between 1.34 K-2.81 K for different cases. The maximum average temperature deviation of 5.45 K was observed for the 20 mm geometry at the highest heat flux test condition. The effects of natural convection were neglected in the model, but the predicted PCM temperature and energy storage still showed good agreement with the experimental data.

25 ENERGY STORAGE↗

Formation of Composite SiC/SiC Joints by Embedded Wire Chemical Vapor Deposition

The joining of ceramic monoliths or composites to date has primarily been limited to the formation of brittle monolithic joints using heterogeneous (dissimilar) materials, similar to brazing in metals. The development of a damage-tolerant joint layer by SiC fiber reinforcements is demonstrated here. Tube workpieces made of SiC fiber-SiC matrix composite are joined using a nonwoven SiC fiber mat densified by embedded wire chemical vapor deposition (EWCVD), creating a fiber-reinforced weld-like joint by homogeneous joining. EWCVD uses a localized heating method to target deposition and growth to the joint region specifically, while minimizing thermal damage to the surrounding composite tube material. X-ray computed tomography (XCT) is used to nondestructively characterize as-made joints for relative density, adhesion, and composition. In situ XCT analysis during mechanical testing revealed crack deflections in the bonding layer, which indicates a toughening mechanism typical of ceramic matrix composite phase. Gas permeation testing of these proof-of-concept composite joints identified relatively high leak rates in comparison to fully coated SiC/SiC composite tube workpieces. In conclusion, the novelty of the composite joining method and current technology challenges, including gas permeability, are discussed in comparison with traditional ceramic joints and materials.

SiC↗

Predictive performance modeling framework for a novel enclosed particle receiver configuration and application for thermochemical energy storage

Concentrating solar power (CSP) plants can provide dispatchable power with a thermal energy storage capability for increased renewable-energy grid penetration. Particle-based CSP systems permit higher temperatures, and thus, potentially higher solar-to-electric efficiency than state-of-the-art molten-salt heat-transfer systems. This paper describes a detailed numerical analysis framework for estimating the performance of a novel, geometrically complex, enclosed particle receiver design. The receiver configuration uses arrays of small tubular absorbers to collect and subsequently transfer solar energy to a flowing particulate medium. The enclosed nature of the receiver design renders it amenable to either an inert heat-transfer medium, or a reactive heat-transfer medium that requires a controllable ambient environment. The numerical analysis framework described in this study is demonstrated for the case of thermal reduction of CaCr 0.1 Mn 0.9 O 3-$\delta$ for thermochemical energy storage. The modeling strategy consists of Monte Carlo ray tracing for absorbed solar-energy distributions from a surround heliostat field, computational fluid dynamics modeling of small-scale local tubular arrays, surrogate response surfaces that approximately capture simulated tubular array performance, a quasi-two-dimensional reduced-order description of counter-flow reactive solids and purge gas, and a radiative exchange model applied to embedded-cavity structures at the size scale of the full receiver. In this work we apply the numerical analysis strategy to a single receiver configuration, but the framework can be generically applicable to alternative enclosed designs. In conclusion, we assess sensitivity of receiver performance to surface optical properties, heat-transfer coefficients, solids outlet temperature, and purge-gas feed rates, and discuss the significance of model assumptions and results for future receiver development.

14 SOLAR ENERGY↗

High-speed 3D shape measurement using the optimized composite fringe patterns and stereo-assisted structured light system

In this study, we propose a high-speed 3D shape measurement technique based on the optimized composite fringe patterns and stereo-assisted structured light system. Stereo phase unwrapping, as a new-fashioned method for absolute phase retrieval based on the multi-view geometric constraints, can eliminate the phase ambiguities and obtain a continuous phase map without projecting any additional patterns. However, in order to ensure the stability of phase unwrapping, the period of fringe is generally around 20, which limits the accuracy of 3D measurement. To solve this problem, we develop an optimized method for designing the composite pattern, in which the speckle pattern is embedded into the conventional 4-step phase-shifting fringe patterns without compromising the fringe modulation, and thus the phase measurement accuracy. We also present a simple and effective evaluation criterion for the correlation quality of the designed speckle pattern in order to improve the matching accuracy significantly. When the embedded speckle pattern is demodulated, the periodic ambiguities in the wrapped phase can be eliminated by combining the adaptive window image correlation with geometry constraint. Finally, some mismatched regions are further corrected based on the proposed regional diffusion compensation technique (RDC). These proposed techniques constitute a complete computational framework that allows to effectively recover an accurate, unambiguous, and distortion-free 3D point cloud with only 4 projected patterns. Experimental results verify that our method can achieve high-speed, high-accuracy, robust 3D shape measurement with dense (64-period) fringe patterns at 5000 frames per second.

42 ENGINEERING↗

Design, Control and Application of Next Generation Qubits

Design, Control and Application of Next Generation Qubits Arun Bansil, Northeastern University (Principal Investigator) Claudio Chamon, Boston University (Co-Investigator) Adrian Feiguin, Northeastern University (Co-Investigator) Liang Fu, MIT (Co-Investigator) Eduardo Mucciolo, Univ. of Central Florida (Co-Investigator) Qimin Yan, Temple University (Co-Investigator) The quest for developing technologies for manipulating and storing information quantum mechanically is currently led by approaches that include Josephson-junctions, ion-traps, and qubits generated by defect spins in solids. Topological qubits, however, are inherently more robust to decoherence by environmental effects, and should be able to sprint ahead once practical barriers have been overcome. At the present stage of the development of the field, it is important to explore a variety of architectures and materials beyond the conventional paradigms in order to seed breakthroughs toward building a scalable quantum computer. Our comprehensive theoretical research program involved four interconnected thrusts as follows. • A materials discovery effort in two-dimensional compounds in search of materials to support Majorana zero modes and defect structures suitable as qubits. • Exploration of architectures for topological quantum computation by investigating both superconducting Majorana qubits, and robust platforms for braiding with new “meta-materials” built of arrays of Majorana qubits. • Investigation of properties of hybrid metal-organic qubits based on transition-metal centers in graphene, and molecular crystals of polyaromatic complexes with embedded transition-metal atoms. • Development of tensor-network and semiclassical approaches to study decoherence in the presence of random and dispersive spin baths, and NV centers in diamond. The full spectrum of theoretical and numerical approaches was used to address the goals of this project including first-principles, density-matrix-renormalization group, tensor networks, and data-driven high-throughput approaches using materials database and machine-learning.

36 MATERIALS SCIENCE↗

A Monte Carlo study of flux ratios of raman scattered o vi features at 6825 and 7082 Å in symbiotic stars

Symbiotic stars are regarded as wide binary systems consisting of a hot white dwarf and a mass losing giant. They exhibit unique spectral features at 6825 and 7082 Å, which are formed via Raman scattering of O vi λλ 1032 and 1038 with atomic hydrogen. We adopt a Monte Carlo technique to generate the same number of O vi λ1032 and λ1038 line photons and compute the flux ratio F(6825)/F(7082) of these Raman scattered O vi features formed in neutral regions with a simple geometric shape as a function of H i column density N {sub H i}. In cylindrical and spherical neutral regions with the O vi source embedded inside, the flux ratio F(6825)/F(7082) shows an overall decrease from 3 to 1 as N {sub H i} increases in the range 10{sup 22--24} cm{sup −2}. In cases of slab geometry and other geometries with the O vi source outside the H i region, Rayleigh escape operates to lower the flux ratio considerably. For moderate values of N{sub HI}∼10{sup 23} cm{sup −2} the flux ratio behaves in a complicated way to exhibit a broad bump with a peak value of 3.5 in the case of a sphere geometry. We find that the ratio of Raman conversion efficiencies of O vi λλ 1032, 1038 ranges from 0.8 to 3.5. Our high resolution spectra of “D” type HM Sge and “S” type AG Dra obtained with the Canada–France–Hawaii Telescope show that the flux ratio F(6825)/F(7082) of AG Dra is significantly smaller than that of HM Sge, implying that “S” type symbiotics are characterized by higher N {sub H i} than “D” type symbiotics.

79 ASTRONOMY AND ASTROPHYSICS↗

Model-Form Epistemic Uncertainty Quantification for Modeling with Differential Equations: Application to Epidemiology

Modeling real-world phenomena to any degree of accuracy is a challenge that the scientific research community has navigated since its foundation. Lack of information and limited computational and observational resources necessitate modeling assumptions which, when invalid, lead to model-form error (MFE). The work reported herein explored a novel method to represent model-form uncertainty (MFU) that combines Bayesian statistics with the emerging field of universal differential equations (UDEs). The fundamental principle behind UDEs is simple: use known equational forms that govern a dynamical system when you have them; then incorporate data-driven approaches – in this case neural networks (NNs) – embedded within the governing equations to learn the interacting terms that were underrepresented. Utilizing epidemiology as our motivating exemplar, this report will highlight the challenges of modeling novel infectious diseases while introducing ways to incorporate NN approximations to MFE. Prior to embarking on a Bayesian calibration, we first explored methods to augment the standard (non-Bayesian) UDE training procedure to account for uncertainty and increase robustness of training. In addition, it is often the case that uncertainty in observations is significant; this may be due to randomness or lack of precision in the measurement process. This uncertainty typically manifests as “noisy” observations which deviate from a true underlying signal. To account for such variability, the NN approximation to MFE is endowed with a probabilistic representation and is updated using available observational data in a Bayesian framework. By representing the MFU explicitly and deploying an embedded, data-driven model, this approach enables an agile, expressive, and interpretable method for representing MFU. In this report we will provide evidence that Bayesian UDEs show promise as a novel framework for any science-based, data-driven MFU representation; while emphasizing that significant advances must be made in the calibration of Bayesian NNs to ensure a robust calibration procedure.

97 MATHEMATICS AND COMPUTING↗

Mechanistic Insights into C–H Borylation of Arenes with Organoiridium Catalysts Embedded in a Microporous Metal–Organic Framework

Organometallic iridium catalysts can be used in conjunction with bispinacolatodiboron (B 2 Pin 2 ) to effect the borylation of a variety of substrates such as arenes, alkanes, heteroarenes, and oxygenates. Recently, efforts have also focused on integrating these catalysts into porous supports, such as metal–organic frameworks (MOFs). While the mechanism of homogeneous borylation systems has been thoroughly investigated experimentally and computationally, analogous studies in MOF-supported iridium catalysts have not been conducted. In this paper, we report the mechanistic investigation of a phenanthroline-iridium catalyst immobilized in the organic linker of Universitetet i Oslo (UiO)-67 (Zr 6 O 4 (OH) 4 (BPDC) 4 (PhenDC) 2 , BPDC = biphenyl-4,4'-dicarboxylate, PhenDC = 1,10-phenanthroline-4,4'-dicarboxylate). By using benzene as a model substrate, variable time normalization analysis (VTNA) of the kinetic data suggested a rate law consistent with zero-order in B 2 Pin 2 , and first-order in arene. A primary kinetic isotope effect (KIE) in the time course of benzene-d 6 borylation also provided complementary information about the role of the arene in the rate-determining step of the reaction. Characterization by techniques such as X-ray absorption spectroscopy (XAS) confirmed the presence of Ir(III), while pair distribution function (PDF) analysis suggested structures containing an Ir–Cl bond, further substantiated by X-ray photoelectron spectroscopy (XPS). Analysis of postcatalysis materials by inductively coupled plasma–optical emission spectroscopy (ICP-OES) revealed low boron accumulation, which may indicate an absence of boron in the resting state of the catalyst. Finally, in comparing borylation of benzene and toluene, a slight selectivity for benzene is observed, which is similar to the analogous homogeneous reaction, indicating the influence of substrate sterics on reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Parallel quantum annealing

Quantum annealers of D-Wave Systems, Inc., offer an efficient way to compute high quality solutions of NP-hard problems. This is done by mapping a problem onto the physical qubits of the quantum chip, from which a solution is obtained after quantum annealing. However, since the connectivity of the physical qubits on the chip is limited, a minor embedding of the problem structure onto the chip is required. In this process, and especially for smaller problems, many qubits will stay unused. We propose a novel method, called parallel quantum annealing, to make better use of available qubits, wherein either the same or several independent problems are solved in the same annealing cycle of a quantum annealer, assuming enough physical qubits are available to embed more than one problem. Although the individual solution quality may be slightly decreased when solving several problems in parallel (as opposed to solving each problem separately), we demonstrate that our method may give dramatic speed-ups in terms of the Time-To-Solution (TTS) metric for solving instances of the Maximum Clique problem when compared to solving each problem sequentially on the quantum annealer. Additionally, we show that solving a single Maximum Clique problem using parallel quantum annealing reduces the TTS significantly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗