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A graph theoretic framework for representation, exploration and analysis on computed states of physical systems

A graph theoretic perspective is taken for a range of phenomena in continuum physics in order to develop representations for analysis of large scale, high-fidelity solutions to these problems. Of interest are phenomena described by partial differential equations, with solutions being obtained by computation. The motivation is to gain insight that may otherwise be difficult to attain because of the high dimensionality of computed solutions. We consider graph theoretic representations that are made possible by low-dimensional states defined on the systems. These states are typically functionals of the high-dimensional solutions, and therefore retain important aspects of the high-fidelity information present in the original, computed solutions. Our method is rooted in regarding each state as a vertex on a graph and identifying edges via processes that are induced either by numerical solution strategies, or by the physics. Correspondences are drawn between the sampling of stationary states, or the time evolution of dynamic phenomena, and the analytic machinery of graph theory. A collection of computations is examined in this framework and new insights to them are presented through analysis of the corresponding graphs.

42 ENGINEERING↗

Development of Smart Ventilation Control Algorithms for Humidity Control in High-Performance Homes in Humid U.S. Climates

Past field research and simulation studies have shown that high performance homes experience elevated indoor humidity levels for substantial portions of the year in humid climates. This is largely the result of lower sensible cooling loads, which reduces the moisture removed by the cooling system. These elevated humidity levels lead to concerns about occupant comfort, health and building durability. Use of mechanical ventilation at rates specified in ASHRAE Standard 62.2-2013 are often cited as an additional contributor to humidity problems in these homes. Past research has explored solutions, including supplemental dehumidification, cooling system operational enhancements and ventilation system design (e.g., ERV, supply, exhaust, etc.). This project’s goal is to develop and demonstrate (through simulations) smart ventilation strategies that can contribute to humidity control in high performance homes. These strategies must maintain IAQ via equivalence with ASHRAE Standard 62.2-2013. To be acceptable they must not result in excessive energy use. Smart controls will be compared with dehumidifier energy and moisture performance. This work explores the development and performance of smart algorithms for control of mechanical ventilation systems, with the objective of reducing high humidity in modern high performance residences. Simulations of DOE Zero-Energy Ready homes were performed using the REGCAP simulation tool. Control strategies were developed and tested using the Residential Integrated Ventilation (RIVEC) controller, which tracks pollutant exposure in real-time and controls ventilation to provide an equivalent exposure on an annual basis to homes meeting ASHRAE 62.2-2013. RIVEC is used to increase or decrease the real-time ventilation rate to reduce moisture transport into the home or increase moisture removal. This approach was implemented for no-, one- and two-sensor strategies, paired with a variety of control approaches in six humid climates (Miami, Orlando, Houston, Charleston, Memphis and Baltimore). The control options were compared to a baseline system that supplies outdoor air to a central forced air cooling (and heating) system (CFIS) that is often used in hot humid climates. Simulations were performed with CFIS ventilation systems operating on a 33% duty-cycle, consistent with 62.2-2013. The CFIS outside airflow rates were set to 0%, 50% and 100% of 62.2-2013 requirements to explore effects of ventilation rate on indoor high humidity. These simulations were performed with and without a dehumidifier in the model. Ten control algorithms were developed and tested. Analysis of outdoor humidity patterns facilitated smart control development. It was found that outdoor humidity varies most strongly seasonally—by month of the year—and that all locations follow the similar pattern of much higher humidity during summer. Daily and hourly variations in outdoor humidity were found to be progressively smaller than the monthly seasonal variation. Patterns in hourly humidity are driven by diurnal daily patterns, so they were predictable but small, and were unlikely to provide much control benefit. Variation in outdoor humidity between days was larger, but unpredictable, except by much more complex climate models. We determined that no-sensor strategies might be able to take advantage of seasonal patterns in humidity, but that real-time smart controls were required to capture variation between days. Sensor-based approaches are also required to respond dynamically to indoor conditions and variations not considered in our analysis. All smart controls face trade-offs between sensor accuracy, cost, complexity and robustness.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

From 2D to 4D: a containerized workflow and browser to explore dynamic chromatin architecture

Background Characterizing the physical organization of the genome is essential for understanding long-range gene regulation, chromatin compartmentalization, and epigenetic accessibility. Hi-C experiments generate two-dimensional (2D) genome-wide contact maps of chromatin interactions by capturing the spatial proximity between genomic loci, which reveal interaction frequencies but lack the spatial resolution needed to interpret the three-dimensional (3D) genome structure(s). Emerging evidence suggests that epigenetic regulation is closely linked to 3D genome architecture, and that structural changes over time (4D) drive key biological processes in development, disease, and environmental response. Thus, integrating 3D structure with functional data is critical for a more complete understanding of genome regulation. Previous work, most notably the 4DHiC chromosome modeling framework, has shown that physical multi-dimensional modeling approaches rooted in polymer physics and molecular dynamics can resolve these structures at biologically meaningful resolutions by integrating temporal Hi-C data with physical constraints to uncover dynamic chromosome reorganization. Thus, molecular dynamics simulations, constrained by Hi-C contact matrices, can resolve fine-scale structural changes and reveal functionally significant transitions in chromatin conformation. Results Herein, we present the 4D Genome Browser Workflow (4DGBWorkflow) and the 4D Genome Browser (4DGB). The algorithm is based on the 4DHiC method, and the containerized tool is an end-to-end workflow that can transform, filter, and view 4D epigenomics and chromatin datasets, allowing non-specialists to apply three-dimensional modeling principles to diverse datasets and experimental conditions. The software executes on a laptop running macOS, Linux or Windows. From input Hi-C files (.hic), the 4DGBWorkflow produces 3D reconstructions of chromosomes, integrates the reconstruction with track data (e.g., epigenetic marks, transcriptome profiles), and provides comparative visualization of the results in a single workflow. Conclusions The 4DGBWorkflow and 4D Genome Browser are open-source tools for comparative analysis and visualization of 4D chromosome datasets, including chromatin architecture and epigenomic signals. Automatic integration of Hi-C data with molecular dynamics democratizes the construction of time resolved 3D genome structures, simplifying complex simulations and data integration schemes.

3D Genome Browser↗

Enhancing Short-Range Weather Forecasts through Temporal Variation Encoding: A Multiperiod Embedding Approach

Machine learning (ML) techniques have emerged as promising approaches to improve regional weather forecast accuracy and reliability through data-driven methods. We propose a novel ML-based weather forecasting model, the Multiperiod Embed Net (MPENet). A key distinguishing feature of MPENet is its explicit utilization of the inherent cyclic nature in weather dynamics, unlike the autoregressive strategies commonly used in other ML weather forecasting approaches. Critical cyclic structures are identified via Fourier analyses of dynamic time series. Cyclicity in the convolutional representation is achieved by transforming one-dimensional time series of meteorological variables into two-dimensional tensors based on identified periods. This approach enables the model to leverage intrinsic weather patterns, enhancing regional forecast performance. To demonstrate the effectiveness of MPENet, we conduct a comparative analysis with Nvidia’s FourCastNet. Both models are trained on High-Resolution Rapid Refresh (HRRR) data from 2015 to 2022, over a 192 km × 192 km region in Tennessee. The comparisons are performed locally at two specific locations known to have different weather dynamics due to orographic effects: Crossville, on the relatively flat Cumberland Plateau with fewer topographic airflow disruptions, and Oak Ridge, in the ridge-and-valley region, where airflow is heavily influenced by surrounding valleys and mountains. Our results indicate that FourCastNet achieves strong accuracy at very short lead times, while MPENet maintains competitive skill and shows advantages in capturing temporal evolution over longer periods. Cross-correlation analyses of MPENet and FourCastNet predictions with the HRRR data suggest that encoding critical cyclicity into the network architecture leads to improvements in the forecasting skill.

Artificial intelligence↗

Real-time 3D analysis during electron tomography using tomviz

The demand for high-throughput electron tomography is rapidly increasing in biological and material sciences. However, this 3D imaging technique is computationally bottlenecked by alignment and reconstruction which runs from hours to days. We demonstrate real-time tomography with dynamic 3D tomographic visualization to enable rapid interpretation of specimen structure immediately as data is collected on an electron microscope. Using geometrically complex chiral nanoparticles, we show volumetric interpretation can begin in less than 10 minutes and a high-quality tomogram is available within 30 minutes. Real-time tomography is integrated into tomviz, an open-source and cross-platform 3D data analysis tool that contains intuitive graphical user interfaces (GUI), to enable any scientist to characterize biological and material structure in 3D.

36 MATERIALS SCIENCE↗

Matrix Approach to Accelerate Spin-Up of CLM5

Numerical models have been developed to investigate and understand responses of biogeochemical cycle to global changes. Steady state, when a system is in dynamic equilibrium, is generally required to initialize these model simulations. However, the spin-up process that is used to achieve steady state pose a great burden to computational resources, limiting the efficiency of global modeling analysis on biogeochemical cycles. This study introduces a new Semi-Analytical Spin-Up (SASU) to tackle this grand challenge. We applied SASU to Community Land Model version 5 and examined its computational efficiency and accuracy. At the Brazil site, SASU is computationally 7 times more efficient than (or saved up to 86% computational cost in comparison with) the traditional native dynamics (ND) spin-up to reach the same steady state. Globally, SASU is computationally 8 times more efficient than the accelerated decomposition spin-up and 50 times more efficient than ND. In summary, SASU achieves the highest computational efficiency for spin-up on site and globally in comparison with other spin-up methods. It is generalizable to wide biogeochemical models and thus makes computationally costly studies (e.g., parameter perturbation ensemble analysis and data assimilation) possible for a better understanding of biogeochemical cycle under climate change.

54 ENVIRONMENTAL SCIENCES↗

A static acoustic signature system for the analysis of dynamic flight information

The Army family of helicopters was analyzed to measure the polar octave band acoustic signature in various modes of flight. A static array of calibrated microphones was used to simultaneously acquire the signature and differential times required to mathematically position the aircraft in space. The signature was then reconstructed, mathematically normalized to a fixed radius around the aircraft.

Ramer, D. J.↗

Autonomous extraction of millimeter-scale deformation in InSAR time series using deep learning

Systematically characterizing slip behaviours on active faults is key to unraveling the physics of tectonic faulting and the interplay between slow and fast earthquakes. Interferometric Synthetic Aperture Radar (InSAR), by enabling measurement of ground deformation at a global scale every few days, may hold the key to those interactions. However, atmospheric propagation delays often exceed ground deformation of interest despite state-of-the art processing, and thus InSAR analysis requires expert interpretation and a priori knowledge of fault systems, precluding global investigations of deformation dynamics. Here, we show that a deep auto-encoder architecture tailored to untangle ground deformation from noise in InSAR time series autonomously extracts deformation signals, without prior knowledge of a fault’s location or slip behaviour. Applied to InSAR data over the North Anatolian Fault, our method reaches 2 mm detection, revealing a slow earthquake twice as extensive as previously recognized. We further explore the generalization of our approach to inflation/deflation-induced deformation, applying the same methodology to the geothermal field of Coso, California.

58 GEOSCIENCES↗

Thermodynamics, local structure, and transport of protons in triple-conducing oxide, BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ (BCFZY4411)

Triple-conducting oxides (TCOs) are an emerging class of mixed ionic and electronically conducting materials that show great promise for oxygen reduction/oxygen evolution (ORR/OER) electrocatalysis—primarily in high-temperature ceramic electrochemical cells— but also in aqueous alkaline environments. Their high activity is attributed, at least in part, to their ability to incorporate and transport three mobile charge carriers: protons, oxygen vacancies, and electron-holes Despite their promise, fundamental studies of TCOs are challenging, as transport dynamics from three charge carriers cannot be fully disentangled via traditional electrical measurement techniques. Characterizing proton dynamics in TCOs is particularly difficult as protons are generally the minority carrier, and their conduction response is typically obscured by the oxygen vacancies and electron holes. Here, we demonstrate successful isolation of the proton behavior in an archetypal TCO, BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ (BCFZY4411), using a combination of non-electrical techniques. We determine proton uptake and oxygen non-stoichiometry (δ) using thermogravimetric analysis (TGA). X-ray absorption near edge structure (XANES) and neutron diffraction (ND) are used to validate the oxidation state of Co and the δ values obtained through TGA. We apply 1H solid-state magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) to provide insights into local structure, dynamics, and proton kinetics. Finally, the proton transport properties are further quantified using tracer isotope exchange with time-of-flight secondary ion mass spectrometry (ToF-SIMS). Despite the very low proton concentrations in BCFZY4411 (<0.2% under most conditions), our analysis suggests that the oxygen Manuscript File Click here to view linked References 2 reduction and evolution reactions are nevertheless limited by the oxygen ion kinetics (e.g., oxygen surface exchange) rather than the proton kinetics at the reduced operating temperatures (<500 °C) that are targeted for electrochemical cell applications. These findings provide a comprehensive understanding of proton behavior in BCFZY4411 and pave the way for advancing the fundamental study of TCOs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Benchmark Problem for Development of Autonomous Structural Modal Identification

This paper summarizes modal identification results obtained using an autonomous version of the Eigensystem Realization Algorithm on a dynamically complex, laboratory structure. The benchmark problem uses 48 of 768 free-decay responses measured in a complete modal survey test. The true modal parameters of the structure are well known from two previous, independent investigations. Without user involvement, the autonomous data analysis identified 24 to 33 structural modes with good to excellent accuracy in 62 seconds of CPU time (on a DEC Alpha 4000 computer). The modal identification technique described in the paper is the baseline algorithm for NASA's Autonomous Dynamics Determination (ADD) experiment scheduled to fly on International Space Station assembly flights in 1997-1999.

Pappa, Richard S.↗

Probing dynamics in colloidal crystals with pump-probe experiments at LCLS: Methodology and analysis

We present results of the studies of dynamics in colloidal crystals performed by pump-probe experiments using an X-ray free-electron laser (XFEL). Colloidal crystals were pumped with an infrared laser at a wavelength of 800 nm with varying power and probed by XFEL pulses at an energy of 8 keV with a time delay up to 1000 ps. The positions of the Bragg peaks, and their radial and azimuthal widths were analyzed as a function of the time delay. The spectral analysis of the data did not reveal significant enhancement of frequencies expected in this experiment. As a result, this allowed us to conclude that the amplitude of vibrational modes excited in colloidal crystals was less than the systematic error caused by the noise level.

36 MATERIALS SCIENCE↗

A Real Time Investigation of Morphological Evolution During Solidification of Different Alloy Systems

Solidification phenomenon which occur at the solid/liquid (s/I) interface play a major role in the determination of structure and hence the technologically important properties of a casting. However, metals being opaque, conclusions related to several important phenomenon such as boundary layer thickness, morphological evolution, and eutectic and cell spacing are deduced from quenching experiments and subsequent post solidification metallographic analysis. Consequently, limited information is obtained about the dynamics of the process. This paper will discuss the recent efforts at the Space Science Laboratory, NASA Marshall Space Flight Center, to view and quantify in-situ and in real time the dynamics of the solidification process and to measure interfacial undercooling. First, a high resolution x-ray transmission microscope (XTM) has been developed to monitor fundamental interfacial phenomena during directional solidification of metals and alloys. The XTM operates in the range of 10-100 KeV and through projection is capable of achieving magnification of up to 16OX. Secondly, an innovative collapsible furnace has been designed to quantify interfacial undercooling by measuring the temperature of a moving s/I interface in reference to a fixed s/l interface. This measurement technique is non-intrusive in nature and is based on the Seebeck principle. In this paper real time results obtained to characterize the dynamics of irregular eutectic spacing will be presented. As an example fiber to lamella or plate transition in the Al-Al2Au eutectic system will be discussed. Further, a resolution limit of 25 micron has permitted viewing in real time morphological instability and cellular growth in Al-Au and Al-Ag systems. Simultaneously, a systematic investigation has been carried out to measure interfacial undercooling for Pb-1 wt.% Sn at and near the marginal stability regime. In conjunction with the XTM observations this study attempts to validate existing relationships between undercooling and growth velocity during plane front growth, marginal stability regime, and stable cellular growth.

Sen, S.↗

Dynamic Power Distribution System Management With a Locally Connected Communication Network

Coordinated optimization and control of distribution-level assets can enable a reliable and optimal integration of massive amount of distributed energy resources (DERs) and facilitate distribution system management (DSM). Accordingly, the objective is to coordinate the power injection at the DERs to maintain certain quantities across the network, e.g., voltage magnitude, line flows, or line losses, to be close to a desired profile. By and large, the performance of the DSM algorithms has been challenged by two factors: i) the possibly non-strongly connected communication network over DERs that hinders the coordination; ii) the dynamics of the real system caused by the DERs with heterogeneous capabilities, time-varying operating conditions, and real-time measurement mismatches. In this paper, we investigate the modeling and algorithm design and analysis with the consideration of these two factors. In particular, a game theoretic characterization is first proposed to account for a locally connected communication network over DERs, along with the analysis of the existence and uniqueness of the Nash equilibrium (NE) therein. To achieve the equilibrium in a distributed fashion, a projected-gradient-based asynchronous DSM algorithm is then advocated. The algorithm performance, including the convergence speed and the tracking error, is analytically guaranteed under the dynamic setting. In conclusion, extensive numerical tests on both synthetic and realistic cases corroborate the analytical results derived.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Assessing free tropospheric quasi-equilibrium for different GCM resolutions using a cloud-resolving model simulation of tropical convection

Abstract This study examines the free-tropospheric quasi-equilibrium at different global climate model (GCM) resolutions using the simulation of tropical convection by a cloud-resolving model during the Tropical Western Pacific International Cloud Experiment. The simulated dynamic and thermodynamic fields within the model domain are averaged over subdomains of different sizes equivalent to different GCM resolutions. These coarse-grained fields are then used to compute CAPE and its change with time, and their relationships with simulated convection. Results show that CAPE change with time is controlled predominantly by variations of thermodynamic properties in the planetary boundary layer for all subdomain sizes ranging from 64 to 4 km. Lag correlation analysis shows that CAPE generation by the free-tropospheric dynamical advection (dCAPE ls ) leads convective precipitation but is in phase with convective mass flux at 600 mb and 500 mb vertical velocity for all subdomain sizes. However, the correlation coefficients and regression slopes decrease as the subdomain size decreases for subdomain sizes smaller than 16 km. This is probably due to increased randomness of convection and more scale-dependence of the relationships when the subdomain size reaches the grey zone. By examining the sensitivity of the relationships of convection with dCAPE ls to temporal scales in different subdomain size, it shows that the quasi-equilibrium between dCAPE ls and convection holds well for timescales of 30 min or longer at all subdomain sizes. These results suggest that the free tropospheric quasi-equilibrium assumption may still be useable even for GCM resolutions in the grey zone.

54 ENVIRONMENTAL SCIENCES↗

Analysis of axisymmetrical vibration of a partially liquid-filled elastic sphere by the method of Green's function

The longitudinal dynamic behavior of launch vehicles is largely determined by their huge liquid propellant masses which are spring supported by the elastic tank walls. Throughout much of the powered flight time, these masses constitute a high percentage of the entire vehicle mass and, therefore, may dominate the fundamental modes of the vehicle. In this report, a spherical container is considered. The analysis is based on a Galerkin approach, in the course of which a second-order differential equation must be solved. The solution has been obtained by the method of Green's function. This method is favorable because it displays the manner in which the analysis can be extended to partially liquid-filled general shells of revolution. The computer programs currently available for partially liquid-filled propellant tanks are based on the finite element methods and result in analytical models having as many as several hundred degrees of freedom. The method applied in this report results in a model having less than 10 degrees of freedom as can be shown by numerical evaluation. Therefore, it will be possible to analyze propellant tanks using much less computer time with comparable accuracy.

Glaser, R. F.↗

Nonlinear Reduced-Order Analysis with Time-Varying Spatial Loading Distributions

Oscillating shocks acting in combination with high-intensity acoustic loadings present a challenge to the design of resilient hypersonic flight vehicle structures. This paper addresses some features of this loading condition and certain aspects of a nonlinear reduced-order analysis with emphasis on system identification leading to formation of a robust modal basis. The nonlinear dynamic response of a composite structure subject to the simultaneous action of locally strong oscillating pressure gradients and high-intensity acoustic loadings is considered. The reduced-order analysis used in this work has been previously demonstrated to be both computationally efficient and accurate for time-invariant spatial loading distributions, provided that an appropriate modal basis is used. The challenge of the present study is to identify a suitable basis for loadings with time-varying spatial distributions. Using a proper orthogonal decomposition and modal expansion, it is shown that such a basis can be developed. The basis is made more robust by incrementally expanding it to account for changes in the location, frequency and span of the oscillating pressure gradient.

Prezekop, Adam↗

On 3D inelastic analysis methods for hot section components

Accomplishments are described for the 2-year program, to develop advanced 3-D inelastic structural stress analysis methods and solution strategies for more accurate and cost effective analysis of combustors, turbine blades and vanes. The approach was to develop a matrix of formulation elements and constitutive models. Three constitutive models were developed in conjunction with optimized iterating techniques, accelerators, and convergence criteria within a framework of dynamic time incrementing. Three formulations models were developed; an eight-noded mid-surface shell element, a nine-noded mid-surface shell element and a twenty-noded isoparametric solid element. A separate computer program was developed for each combination of constitutive model-formulation model. Each program provides a functional stand alone capability for performing cyclic nonlinear structural analysis. In addition, the analysis capabilities incorporated into each program can be abstracted in subroutine form for incorporation into other codes or to form new combinations.

Mcknight, R. L.↗