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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 703 records · Page 39

Model Exploration of an Information-Based Healthcare Intervention Using Parallelization and Active Learning

This paper describes the application of a large-scale active learning method to characterize the parameter space of a computational agent-based model developed to investigate the impact of CommunityRx, a clinical information-based health intervention that provides patients with personalized information about local community resources to meet basic and self-care needs. Additionally, the diffusion of information about community resources and their use is modeled via networked interactions and their subsequent effect on agents' use of community resources across an urban population. A random forest model is iteratively fitted to model evaluations to characterize the model parameter space with respect to observed empirical data. We demonstrate the feasibility of using high-performance computing and active learning model exploration techniques to characterize large parameter spaces; by partitioning the parameter space into potentially viable and non-viable regions, we rule out regions of space where simulation output is implausible to observed empirical data. We argue that such methods are necessary to enable model exploration in complex computational models that incorporate increasingly available micro-level behavior data. We provide public access to the model and high-performance computing experimentation code.

97 MATHEMATICS AND COMPUTING↗

Kernel polynomial method for linear spin wave theory

Calculating dynamical spin correlations is essential for matching model magnetic exchange Hamiltonians to momentum-resolved spectroscopic measurements. A major numerical bottleneck is the diagonalization of the dynamical matrix, especially in systems with large magnetic unit cells, such as those with incommensurate magnetic structures or quenched disorder. In this paper, we demonstrate an efficient scheme based on the kernel polynomial method for calculating dynamical correlations of relevance to inelastic neutron scattering experiments. This method reduces the scaling of numerical cost from cubic to linear in the magnetic unit cell size.

97 MATHEMATICS AND COMPUTING↗

Misr: Miniature Ignition Screening Rapid Compression Machine for Kinetic Measurements of Novel Fuels (Final Report)

High throughput ignition screening would be useful for evaluating fuels before scaled production. One method for doing this involves generating a map of ignition delay times over different conditions for each fuel blend. Constant condition ignition delay time maps can be used to estimate ignition for engines in prescribed thermodynamic trajectories. A Miniaturized Ignition Screening Rapid Compression Machine (MISR) has been developed and built at the University of Illinois Chicago (UIC) intending to generate those constant condition ignition delay time maps for low temperature chemistry relevant conditions. Some design features include a bellows-actuated driver section, which is lighter compared to other RCM designs, an adjustable brake section, and full optical access. The setup was designed to achieve reaction conditions (T > 600K and P < 100 bar with repetition rates of about 8 seconds per experiment). These conditions were meant to be relevant to low-to-intermediate temperature auto-ignition and for generation of data for developing relevant chemical kinetics models or ignition maps. Because of the compression characteristics and the heat loss characteristics of the MISR, the apparatus currently tests higher temperatures over shorter test times than what would be desirable, however there are some pathways to improved compression characteristics as detailed in this report. A detailed description of the MISR design and its operating mechanism is discussed. The team faced several challenges and setbacks in the construction and commissioning of the MISR, and those are highlighted, along with the modifications that were performed to get the MISR operational. To demonstrate the performance characteristics of the MISR, limited ignition delay experiments were conducted for ethanol fuel at different equivalence ratios (Φ), and those results were usable, but again test a higher temperature and shorter ignition delay time than initially intended.

02 PETROLEUM↗

Basin & Range Investigation for Developing Geothermal Energy

Hidden geothermal systems represent a potentially prolific energy resource that could support critical U.S. public and government energy priorities. Basin and Range Investigations for Developing Geothermal Energy (BRIDGE) addressed some the challenges associated with hidden system exploration by prioritizing cost-effective exploration early on through strategic workflow and informed decision-making that mitigates early risk and shifts resources to later exploration stages (e.g., drilling). Sandia National Laboratories partnered with U.S. Navy Geothermal Office, Geologic Geothermal Group, and independent consultants, with additional collaboration with U.S. Geological Survey and private industry. The primary tool of the BRIDGE project was to deploy a regional-scale airborne electromagnetic method to investigate the shallow resistivity structure in areas with high prospectivity. This was followed up at several prospects by a multidisciplinary exploration approach, including additional geologic, geophysical and geochemical studies. A central tenet to the BRIDGE methodology is that zones of low resistivity frequently occur over geothermal systems in the Basin and Range, and when paired with other data constraints, imaging these zones can enable discovery of these systems. In addition to exploring greenfield areas (i.e., Grover Point), the BRIDGE project also flew HTEM resistivity surveys over known geothermal systems including those with established power plants (Don A. Campbell and Salt Wells) and prospects that are known to the literature but remain undeveloped, at least in part, due to a lack of understanding on the location of their producible reservoirs. BRIDGE produced a comprehensive set of data from prospects identified in the Nevada Play Fairway Analysis along with conceptual models for top ranking prospects, wherein all of the observations are used to inform an interpreted model of the system. These models present a range of possible system parameters such as temperature and size, and they are further informed by system analogues in the Basin and Range province and elsewhere. The results of this work leave space for further exploration that may now occur at prospects ‘down the list’ rather than distribution exploration resources evenly across all prospects.

15 GEOTHERMAL ENERGY↗

Motion Dynamics of Motile Microbes in Pore-Networks and its Implications for Reactive Transport Processes

This report outlines new methods to improve simulations of microbial transport and microbially mediated reactions in porous media. A range of experimental, modeling, and machine learning tools are introduced to make these simulations faster, more reliable, and useful for real-world applications. At the microscopic level, the study investigates how different types of bacteria move through confined spaces. A new artificial intelligence tool called DeepTrackStat, is introduced to track motions dynamics as observed in videos of particles migrating through pore networks. This tool is especially helpful for studying fast-moving microbes and requires less computing power than traditional tracking methods. At larger scales, the research looks at how microbes and chemicals interact in zones where surface water and groundwater meet. To connect the small- and large-scale findings, the study presents a neural network model called STAMNet. This tool helps scale up detailed small-scale microbial motion behaviors to predict large-scale environmental changes more efficiently. By combining lab experiments, computer models, and artificial intelligence, the research presented supports smarter environmental decision-making, especially in bioremediation of contaminated groundwater and protection of water quality.

54 ENVIRONMENTAL SCIENCES↗

Preparing large area of thermochromic nanocomposite films for smart window application

The challenges posed by high building energy bill necessitate proactive implementation of energy-efficient strategies to minimize the uses of both electricity and heating gas and promote the use of free solar energy sources. "Smart" window films/glass, leveraging thermochromic vanadium dioxide (VO 2 ), offer an adaptive approach to harness solar energy, significantly reducing the thermal load of buildings. This is achieved by reflecting the infrared portion of the solar spectrum through a phase transition in the monoclinic M-phase (M) of VO 2 induced by heating. In this study, a scalable continuous flow synthesis process invented by Argonne was employed to explore a wide parameter space, targeting the controlled synthesis of monoclinic VO 2 (M) nanoparticles with well-controlled sizes and morphologies. Additionally, a doping strategy and surface modifications were utilized for high-throughput tuning of the metal-to-insulator transition temperature. Strategies to enhance the solar modulation properties of VO 2 nanoparticles in polymer films were investigated through (i) morphological transformation from spherical to nanorod structures, (ii) surface modification with low refractive index ligands, and (iii) incorporation of additional thermochromic materials for improved solar energy modulation and aesthetically appealing colors in smart films. Furthermore, the study outlines scaling-up synthesis methods for VO 2 nanoparticles in a continuous flow reactor using hydrazine monohydrate. This comprehensive investigation provides valuable insights into the upscaling synthesis and design of advanced VO 2 /polymer composite smart window films with enhanced functionality, solar energy modulation and visible light transmittance, driving the technology a step close for industrial application.

14 SOLAR ENERGY↗

ORNL Hydropower Cost Database Extract from FERC Form-1

The ORNL FERC Form 1 Hydropower Cost Database Extract is a cleaned and compiled version of the hydropower component of the Federal Energy Regulatory Commission’s (FERC) Electric Utility Annual Report, also known as Form-1. The database includes conventional and pumped storage hydropower plants owned by non-federal major utilities that submitted the Form 1 data from 1994-2020, representing about 22% of existing conventional hydropower capacity and 61% of pumped storage capacity. The database includes the escalation factors and describes the methods used to scale costs to a common data year, as well as tables of identifiers necessary to link the hydropower plants to two other relevant databases, the National Inventory of Dams and the ORNL Existing Hydropower Assets database. This database provides historical capital and operating costs for three schedules/classes defined in Form 1: Large Hydro, Pumped Storage Hydro, and Small Hydro. The Large Hydro and Pumped Storage Hydro data include cost items, such as land, structures, facilities, etc.

13 HYDRO ENERGY↗

Ground state energy and magnetization curve of a frustrated magnetic system from real-time evolution on a digital quantum processor

Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum computing provides a promising route for overcoming these difficulties to find ground states, dynamics, and more. In this paper, we argue that recently developed hybrid quantum-classical algorithms based on real-time evolution are promising methods for solving a particularly important model in the search for spin liquids, the antiferromagnetic Heisenberg model on the two-dimensional kagome lattice. We show how to construct efficient quantum circuits to implement time evolution for the model and to evaluate key observables on the quantum computer, and we argue that the method has favorable scaling with increasing system size. We then restrict to a 12-spin star plaquette from the kagome lattice and a related 8-spin system, and we give an empirical demonstration on these small systems that the hybrid algorithms can efficiently find the ground state energy and the magnetization curve. For these demonstrations, we use four levels of approximation: exact state vectors, exact state vectors with statistical noise from sampling, noisy classical emulators, and (for the 8-spin system only) real quantum hardware, specifically the Quantinuum H1-1 processor; for the noisy simulations and hardware demonstration, we also employ error mitigation strategies based on the symmetries of the Hamiltonian. Our results strongly suggest that these hybrid algorithms present a promising direction for studying quantum spin liquids and more generally for resolving important unsolved problems in condensed matter theory and beyond.

97 MATHEMATICS AND COMPUTING↗

Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory

Defects in crystalline solids play a crucial role in determining properties of materials at the nano, meso- and macroscales, such as the coalescence of vacancies at the nanoscale to form voids and prismatic dislocation loops or diffusion and segregation of solutes to nucleate precipitates, phase transitions in magnetic materials via disorder and doping. First principles Density Functional Theory (DFT) simulations can provide a detailed understanding of these phenomena. However, the number of atoms needed to correctly simulate these systems is often beyond the reach of many widely used DFT codes. The aim of this article is to discuss recent advances in first principles modeling of crystal defects using the spectral quadrature method. The spectral quadrature method is linear scaling with respect to the number of atoms, permits spatial coarse-graining, and is capable of simulating non-periodic systems embedded in a bulk environment, which allows the application of appropriate boundary conditions for simulations of crystalline defects. In this article, we discuss the state-of-the-art in ab-initio modeling of large metallic systems of the order of several thousand atoms that are suitable for utilizing exascale computing resourses.

36 MATERIALS SCIENCE↗

Corroborative Evaluation of the Real-World Energy Saving Potentials of InfoRich Eco-Autonomous Driving (iREAD) System

There has been an increasing interest in exploring the potential to reduce energy consumption of future connected and automated vehicles. People have extensively studied various eco-driving implementations that leverage preview information provided by on-board sensors and connectivity, as well as the control authority enabled by automation. Quantitative real-world evaluation of eco-driving benefits is a challenging task. The standard regulatory driving cycles used for measuring exhaust emissions and fuel economy are not truly representative of real-world driving, nor for capturing how connectivity and automation might influence driving trajectories. To adequately consider real-world driving behavior and potential “off-cycle” impacts, this paper presents four collaborative evaluation methods: large-scale simulation, in-depth simulation, vehicle-in-the-loop testing, and vehicle road testing. These four approaches, spanning simulation and testing aspects, evaluate real-world fuel economy benefits with different ranges and resolutions. The large-scale simulations leverage an extensive real-world driving database to assess overall eco-driving benefits across a range of road network and driving scenarios. The real-world driving data are further leveraged to generate representative driving routes for deeper evaluation. Based on the representative routes, in-depth simulation relying on high-fidelity models investigates how different traffic scenarios can impact the eco-driving performance. The vehicle-in-the-loop setup reinforces the in-depth simulations by conducting tests with an actual vehicle operated on a chassis dynamometer; the measured energy savings were indeed found to agree with the in-depth simulation savings estimates. Finally, limited but representative road testing with the fully integrated vehicle will be conducted to demonstrate the eco-driving capability and conclude the overall evaluation regimen.

ARPA-E↗

Inpainting radar missing data regions with deep learning

Abstract. Missing and low-quality data regions are a frequent problem for weather radars. They stem from a variety of sources: beam blockage, instrument failure, near-ground blind zones, and many others. Filling in missing data regions is often useful for estimating local atmospheric properties and the application of high-level data processing schemes without the need for preprocessing and error-handling steps – feature detection and tracking, for instance. Interpolation schemes are typically used for this task, though they tend to produce unrealistically spatially smoothed results that are not representative of the atmospheric turbulence and variability that are usually resolved by weather radars. Recently, generative adversarial networks (GANs) have achieved impressive results in the area of photo inpainting. Here, they are demonstrated as a tool for infilling radar missing data regions. These neural networks are capable of extending large-scale cloud and precipitation features that border missing data regions into the regions while hallucinating plausible small-scale variability. In other words, they can inpaint missing data with accurate large-scale features and plausible local small-scale features. This method is demonstrated on a scanning C-band and vertically pointing Ka-band radar that were deployed as part of the Cloud Aerosol and Complex Terrain Interactions (CACTI) field campaign. Three missing data scenarios are explored: infilling low-level blind zones and short outage periods for the Ka-band radar and infilling beam blockage areas for the C-band radar. Two deep-learning-based approaches are tested, a convolutional neural network (CNN) and a GAN that optimize pixel-level error or combined pixel-level error and adversarial loss respectively. Both deep-learning approaches significantly outperform traditional inpainting schemes under several pixel-level and perceptual quality metrics.

54 ENVIRONMENTAL SCIENCES↗

Control systems

Computationally feasible methods of large scale systems design applied to minimax algorithms and games strategies

Chen, C. I.↗

Acoustic propagation in ducts with varying cross sections and sheared mean flow.

An analysis is presented of the wave propagation and attenuation in two-dimensional ducts with slowly varying cross sections which carry sheared mean flow. A uniformly valid asymptotic expansion of the acoustic waves is obtained in terms of the maximum slope of the wall by using the method of multiple scales. The result is a first-order differential equation describing the amplitude variation with the axial distance. This equation is used to evaluate the effects of variations of the duct cross section and growing boundary layers on the different acoustic modes.

Nayfeh, A. H.↗

Regional geology subprogram: Geological interpretation of ERTS imagery of the occidental region of Bolivia

The author has identified the following significant results. Using ERTS-1 imagery, it is possible to delimit great lithological units, folds, lineaments, faults, and in lesser degree unconformities. In the morphological aspect, the images show clearly the relief necessary for geological interpretation. The ERTS-1 images are important for the preparation of the geological and tectonic map of Bolivia, on a 1:1 million scale, if conventional methods of work are used as a base.

Brockmann, C. E.↗

Acoustic propagation in ducts with varying cross sections

The method of multiple scales is used to derive the equations that describe the spatial and temporal variation of the amplitudes and phases of a wave packet propagating in slowly varying hard-walled or lined ducts. The analysis is carried out for rectangular as well as circular ducts. These equations are statements of the conservation of energy. For large admittance or high-frequency modes, an approximate expression is obtained for the attenuation. This expression shows that all possible acoustic modes are attenuating. The results also show that decreasing the cross sectional area can lead to elimination of some of the acoustic modes.

Nayfeh, A. H.↗

Nonlinear acoustic propagation in rectangular ducts

The method of multiple scales is used to obtain a second-order uniformly valid expansion for nonlinear acoustic wave propagation in a rectangular duct whose walls are treated with a nonlinear acoustic material. The wave propagation in the duct is characterized by the unsteady nonlinear Euler equations. The results show that nonlinear materials attenuate sound more than linear materials except at high acoustic frequencies. The nonlinear materials produce higher and combination tones which have higher attenuation rates than the fundamentals. Moreover, the attenuation rates of the fundamentals increase with increasing amplitude.

Nayfeh, A. H.↗

Nonlinear acoustic propagation in two-dimensional ducts

The method of multiple scales is used to obtain a second-order uniformly valid expansion for the nonlinear acoustic wave propagation in a two-dimensional duct whose walls are treated with a nonlinear acoustic material. The wave propagation in the duct is characterized by the unsteady nonlinear Euler equations. The results show that nonlinear effects tend to flatten and broaden the absorption versus frequency curve, in qualitative agreement with the experimental observations. Moreover, the effect of the gas nonlinearity increases with increasing sound frequency, whereas the effect of the material nonlinearity decreases with increasing sound frequency.

Nayfeh, A. H.↗