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At least 523 records · Page 29

VALIDATION, VERIFICATION, AND CALIBRATION THROUGH A CAUSAL LENS

This paper presents an alternative method based on causal inference to perform validation, verification, and calibration of simulation models. While classical validation and verification approaches focus on the identification of the associations between data elements using statistical and machine learning methods, the novel methods in this paper focus instead on the identification of causal relationships between data elements. Statistical and machine learning-based approaches are strictly data-driven, meaning that they provide quantitative comparison measures between datasets without explicitly considering the hypotheses behind them. This can lead to the erroneous conclusion that, if two data sets are close enough, then the models that generated them are similar. In addition, when experimental and simulated data differ to an extent that fails to meet the acceptance criteria, calibration techniques are used to tweak simulation model parameters to reduce the gap between the two types of data. This produces the false expectation that a simulation model will match reality. The methods presented in this paper move away from these strictly data-driven methods for validation and calibration toward more robust, model-driven methods based on causal inference. Causal inference aims to identify the possible mechanisms that might have generated data. Thus, this analysis targets the prediction of the effects when one (or more) of the identified mechanisms are altered. There are many approaches to identify, quantify and illustrate causal relationships. For the scope of this paper, directed graphs are employed as causal models. If the directed graph lacks cycles it is known as a directed acyclic graph (DAG). A node in such a graph represents an observed data element while a directed edge connecting two nodes represents a causal relationship between two variables. The developed causal methods are designed to extract causal models from simulation models and from experimental data. Causal models capture the causal relationships between data elements (e.g., simulated and experimental data). In this context, validation and verification are performed by comparing causal models. The proposed approach does not only inform system analysts on how a simulation model matches real-world data, but also identifies elements of the simulation model that should be revised when discrepancies between simulation and experimental data are observed. Through these causal methods, analysts have a means to identify the portion of the model equation(s) that are behind an edge connecting two variables. Hence, once the structural differences between causal models have been determined, model calibration can occur by changing only those model parameters that impact the identified causal relationships.

97 MATHEMATICS AND COMPUTING↗

Power train analysis for the DOE/NASA 100-kW wind turbine generator

Progress in explaining variations of power experienced in the on-line operation of a 100 kW experimental wind turbine-generator is reported. Data are presented that show the oscillations tend to be characteristic of a wind-driven synchronous generator because of low torsional damping in the power train, resonances of its large structure, and excitation by unsteady and nonuniform wind flow. The report includes dynamic analysis of the drive-train torsion, the generator, passive driveline damping, and active pitch control as well as correlation with experimental recordings. The analysis assumes one machine on an infinite bus with constant generator-field excitation.

Seidel, R. C.↗

Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors

The ability Gram-negative pathogens have at adapting and protecting themselves against antibiotics has increasingly become a public health threat. Data-driven models identifying molecular properties that correlate with outer membrane (OM) permeation and growth inhibition while avoiding efflux could guide the discovery of novel classes of antibiotics. Here we evaluate 174 molecular descriptors in 1260 antimicrobial compounds and study their correlations with antibacterial activity in Gram-negative Pseudomonas aeruginosa. The descriptors are derived from traditional approaches quantifying the compounds’ intrinsic physicochemical properties, together with, bacterium-specific from ensemble docking of compounds targeting specific MexB binding pockets, and all-atom molecular dynamics simulations in different subregions of the OM model. Using these descriptors and the measured inhibitory concentrations, we design a statistical protocol to identify predictors of OM permeation/inhibition. We find consistent rules across most of our data highlighting the role of the interaction between the compounds and the OM. An implementation of the rules uncovered in our study is shown, and it demonstrates the accuracy of our approach in a set of previously unseen compounds. Our analysis sheds new light on the key properties drug candidates need to effectively permeate/inhibit P. aeruginosa, and opens the gate to similar data-driven studies in other Gram-negative pathogens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A trace-driven analysis of name and attribute caching in a distributed system

This paper presents the results of simulating file name and attribute caching on client machines in a distributed file system. The simulation used trace data gathered on a network of about 40 workstations. Caching was found to be advantageous: a cache on each client containing just 10 directories had a 91 percent hit rate on name look ups. Entry-based name caches (holding individual directory entries) had poorer performance for several reasons, resulting in a maximum hit rate of about 83 percent. File attribute caching obtained a 90 percent hit rate with a cache on each machine of the attributes for 30 files. The simulations show that maintaining cache consistency between machines is not a significant problem; only 1 in 400 name component look ups required invalidation of a remotely cached entry. Process migration to remote machines had little effect on caching. Caching was less successful in heavily shared and modified directories such as /tmp, but there weren't enough references to /tmp overall to affect the results significantly. We estimate that adding name and attribute caching to the Sprite operating system could reduce server load by 36 percent and the number of network packets by 30 percent.

Shirriff, Ken W.↗

The Correlation Between Atmospheric Dust Deposition to the Surface Ocean and SeaWiFS Ocean Color: A Global Satellite-Based Analysis

Since the atmospheric deposition of iron has been linked to primary productivity in various oceanic regions, we have conducted an objective study of the correlation of dust deposition and satellite remotely sensed surface ocean chlorophyll concentrations. We present a global analysis of the correlation between atmospheric dust deposition derived from a satellite-based 3-D atmospheric transport model and SeaWiFs estimates of ocean color. We use the monthly mean dust deposition fields of Ginoux et al. which are based on a global model of dust generation and transport. This model is driven by atmospheric circulation from the Data Assimilation Office (DAO) for the period 1995-1998. This global dust model is constrained by several satellite estimates of standard circulation characteristics. We then perform an analysis of the correlation between the dust deposition and the 1998 SeaWIFS ocean color data for each 2.0 deg x 2.5 deg lat/long grid point, for each month of the year. The results are surprisingly robust. The region between 40 S and 60 S has correlation coefficients from 0.6 to 0.95, statistically significant at the 0.05 level. There are swaths of high correlation at the edges of some major ocean current systems. We interpret these correlations as reflecting areas that have shear related turbulence bringing nitrogen and phosphorus from depth into the surface ocean, and the atmospheric supply of iron provides the limiting nutrient and the correlation between iron deposition and surface ocean chlorophyll is high. There is a region in the western North Pacific with high correlation, reflecting the input of Asian dust to that region. The southern hemisphere has an average correlation coefficient of 0.72 compared that in the northern hemisphere of 0.42 consistent with present conceptual models of where atmospheric iron deposition may play a role in surface ocean biogeochemical cycles. The spatial structure of the correlation fields will be discussed within the context of guiding the design of field programs.

Erickson, D. J., III↗

Data Driven Commercial Building Energy Code Compliance and Technology Inventory for New York City

Building Performance Standards (BPS) are gaining national traction. A BPS will require new processes in the design, construction, and operation of buildings that take the occupants into account and enable predictive analysis to ensure compliance with current and future GHG emissions caps. In New York City, most buildings over 25,000 square feet will be regulated by a BPS starting in 2024, regardless of whether it is new construction permitted under current energy codes or an existing building. This research is one of the first to begin the evaluation of a long-term series of building policies in the context of an open data ecosystem, in cooperation with city agencies. Existing building policies enacted in NYC have ranged from building energy benchmarking and labeling to energy audits to the regulation of GHG emission in buildings. Through the development of a dataset related to building technologies and energy consumption, this project can help to evaluate if meaningful conclusions can be drawn for the data that has been largely self-reported in compliance with city regulations. This project will also provide lessons learned from a deep dive into these types of datasets to provide best practices for municipalities or states seeking to embark on policies like those enacted in NYC. In addition, a Building Automation System (BAS) Stretch Standard of Care (SSOC) for owners, designers, and building operators will enable the measurement and predictive analysis of energy consumption and GHG emissions at the plant, system, or component level, in anticipation of regulated GHG limits on buildings based on energy use. The SSOC is expected to be suitable for use on a national level. The primary feature of an SSOC is a standardized format for a set of BAS points that can be used to control and to gather data from individual plants, systems, or components that are related to building energy consumption. This project examined how measurements compare to prescriptive or simulation-based energy code targets, finding little correlation between predictive 8760-hour energy modeling and actual energy consumption for a small sample (n=27) of buildings constructed after 2015. Other analysis found that, while large multifamily housing (MFH) buildings showed a general trend similar to predicted reductions in energy use from the implementation of model commercial energy codes, this trend was not evident in the office, K-12 school, and hotel use groups in NYC. No upward or downward trends in energy consumption were found when buildings were grouped by size. Energy audit data were analyzed and it appears that there is bias by audit company on measures recommended to clients. Further research should be performed to cross-analyze this with other attributes, such as building size, vintage, and number of stories. Analysis found that for 281 buildings that were permitted and completed after 2015 and had submitted benchmarking data in 2022, between 81% and 96% (by use group) were found to be in compliance with the 2024 to 2029 NYC BPS emission caps, and between 55% and 89% were in compliance with the 2030-2034 caps. This work is beneficial to the public in helping policymakers and building stakeholders better understand the wide-ranging implications of a BPS.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Interpretable Data-Driven Probabilistic Power System Load Margin Assessment with Uncertain Renewable Energy and Loads

The increasing uncertainties caused by the high-penetration of stochastic renewable generation resources poses a significant threat to the power system voltage stability. To address this issue, this paper proposes a probabilistic deep kernel learning enabled surrogate model to extract the hidden relationship between uncertain sources, i.e., wind power and loads, and load margin for probabilistic load margin assessment (PLMA). Unlike other deep learning approaches, a kernel SHAP provides the sensitivity analysis as well as interpretability of the inputs to outputs influences. This allows identifying the critical factors that affect load margin so that corrective control can be initiated for stability enhancement. Numerical results carried out on the IEEE 118-bus power system demonstrate the accuracy and efficiency of the proposed data-driven PLMA scheme.

deep kernel learning↗

New Results from Galileo's First Flyby of Ganymede: Reconnection-Driven Flows at the Low-Latitude Magnetopause Boundary, Crossing the Cusp, and Icy Ionospheric Escape

On 27 June 1996, the NASA Galileo spacecraft made humanity’s first flyby of Jupiter’s largest moon, Ganymede, discovering that it is the only moon known to possess an internally generated magnetic field. Resurrecting the original Galileo Plasma Subsystem (PLS) data analysis software, we processed the raw PLS data from G01 and for the first time present the properties of plasmas encountered. Entry into the magnetosphere of Ganymede occurred near the confluence of the magnetopause and plasma sheet. Reconnection-driven plasma flows were observed (consistent with an Earth-like Dungey cycle), which may be a result of reconnection in the plasma sheet, magnetopause, or might be Ganymede’s equivalent of a Low-Latitude Boundary Layer. Dropouts in plasma density combined with velocity perturbations afterward suggest that Galileo briefly crossed the cusps into closed magnetic field lines. Galileo then crossed the cusps, where field-aligned precipitating ions were observed flowing down into the surface, at a location consistent with observations by the Hubble Space Telescope. The density of plasma outflowing from Ganymede jumped an order of magnitude around closest approach over the north polar cap. The abrupt increase may be a result of crossing the cusp or may represent an altitude-dependent boundary such as an ionopause. More diffuse, warmer field-aligned outflows were observed in the lobes. Fluxes of particles near the moon on the nightside were significantly lower than on the dayside, possibly resulting from a diurnal cycle of the ionosphere and/or neutral atmosphere.

Collinson, Glyn↗

Viscously driven plasma flows in the deep geomagnetic tail

An analysis, based on the principles of stress balance in a 1-dimensional current sheet is presented, which considers the problem of closed magnetic flux transport into the deep tail by a 'viscous'-like interaction between the solar wind and the magnetosphere. The analysis is illustrated with an example of ISEE-3 data showing strong tailward plasma sheet flows on apparently closed field lines in the deep tail. Apart from narrow regions adjacent to the magnetopause, these flows are not driven by the scattering of magnetosheath plasma into the magnetosphere. The fraction of the magnetosheath momentum flux needed to be anomalously transferred into the plasma sheet to drive the flows is estimated. In the example this is 6 percent. No previously suggested mechanism (e.g., the Kelvin-Helmholtz instability) has been shown capable of providing anomalous momentum transport of this magnitude. The current understanding of the 'viscous' interaction between the solar wind and magnetosphere is thus insufficient to explain these observations.

Owen, C. J.↗

Concurrent Image Processing Executive (CIPE). Volume 3: User's guide

CIPE (the Concurrent Image Processing Executive) is both an executive which organizes the parameter inputs for hypercube applications and an environment which provides temporary data workspace and simple real-time function definition facilities for image analysis. CIPE provides two types of user interface. The Command Line Interface (CLI) provides a simple command-driven environment allowing interactive function definition and evaluation of algebraic expressions. The menu interface employs a hierarchical screen-oriented menu system where the user is led through a menu tree to any specific application and then given a formatted panel screen for parameter entry. How to initialize the system through the setup function, how to read data into CIPE symbols, how to manipulate and display data through the use of executive functions, and how to run an application in either user interface mode, are described.

Lee, Meemong↗

FREDA: A Web Application for the Processing, Analysis, and Visualization of Fourier‐Transform Mass Spectrometry Data

The high-resolution measurement capability of Fourier-transform mass spectrometry (FT-MS) has made it a necessity for exploring the molecular composition of complex organic mixtures, like soil, plant, aquatic, and petroleum samples. This demand has driven a need for informatics tools to explore and analyze FT-MS data in a robust and reproducible manner. FREDA is an interactive web application developed to enable spectrometrists to format, process, and explore their FT-MS data without the need for statistical programming expertise. FREDA was built to explore outputs from a molecular identification tool, like CoreMS, and provide a suite of methods to filter data, compute chemical properties of peaks, statistically compare samples and groups of samples, conduct exploratory data analysis, and download the results with a report detailing all steps conducted. To demonstrate the utility of FREDA, an example analysis was conducted using FT-MS data from a soil microbiology study of samples collected in two different soil depths at the Sphagnum bog forest north of Grand Rapids, Minnesota. Differences between the two depths are observed using Kendrick, Gibbs free energy, and van Krevelen plots. G-tests are used to quantify a significant difference between the groups. All analyses and plotting are conducted using only the FREDA application. FREDA is an open-source and readily available web application that allows users to explore and make statistically valid conclusions about their FT-MS data. The application is available online (https://map.emsl.pnnl.gov/app/freda) with a tutorial web series (https://youtu.be/k5HLE2kNSBY?si=yB6sGoyvzxrFf5MP) and freely accessible code on Github (https://github.com/EMSL-Computing/FREDA).

47 OTHER INSTRUMENTATION↗

Analysis of ocular torsion data from Space Labs D-1 and SL-1

A series of preflight, inflight, and postflight vestibular experiments were conducted on Spacelab missions SL-1 and D-1. Two portions of the investigation, the 'sled' and 'dome' functional objectives, involved recording the torsional motion of human subject's eyes. In the SL-1 sled and dome experiments, preflight and postflight ocular torsion was recorded on 35 mm film using a Nikon motor driven camera (2.6 frames/sec). The film was to be analyzed by measuring the motion of contact lens landmarks using a Hermes senior film scanner. However, an inflight failure of the dome experiment camera flash unit led the crew to utilize the Spacelab video camera as an alternative contingency method for imaging the eye in this FO. A suitable method for analysis of the video data was developed. Results of the analysis are presented.

Oman, C. M.↗

Source scaling comparison and validation in Central Italy: data intensive direct S waves versus the sparse data coda envelope methodology

SUMMARY Robustness of source parameter estimates is a fundamental issue in understanding the relationships between small and large events; however, it is difficult to assess how much of the variability of the source parameters can be attributed to the physical source characteristics or to the uncertainties of the methods and data used to estimate the values. In this study, we apply the coda method by Mayeda et al. using the coda calibration tool (CCT), a freely available Java-based code (https://github.com/LLNL/coda-calibration-tool) to obtain a regional calibration for Central Italy for estimating stable source parameters. We demonstrate the power of the coda technique in this region and show that it provides the same robustness in source parameter estimation as a data-driven methodology [generalized inversion technique (GIT)], but with much fewer calibration events and stations. The Central Italy region is ideal for both GIT and coda approaches as it is characterized by high-quality data, including recent well-recorded seismic sequences such as L'Aquila (2009) and Amatrice–Norcia–Visso (2016–2017). This allows us to apply data-driven methods such as GIT and coda-based methods that require few, but high-quality data. The data set for GIT analysis includes ∼5000 earthquakes and more than 600 stations, while for coda analysis we used a small subset of 39 events spanning 3.5 < Mw < 6.33 and 14 well-distributed broad-band stations. For the common calibration events, as well as an additional 247 events (∼1.7 < Mw < ∼5.0) not used in either calibration, we find excellent agreement between GIT-derived and CCT-derived source spectra. This confirms the ability of the coda approach to obtain stable source parameters even with few calibration events and stations. Even reducing the coda calibration data set by 75 per cent, we found no appreciable degradation in performance. This validation of the coda calibration approach over a broad range of event size demonstrates that this procedure, once extended to other regions, represents a powerful tool for future routine applications to homogeneously evaluate robust source parameters on a national scale. Furthermore, the coda calibration procedure can homogenize the Mw estimates for small and large events without the necessity of introducing any conversion scale between narrow-band measures such as local magnitude (ML) and Mw, which has been shown to introduce significant bias.

Morasca, Paola (ORCID:0000000265254867)↗

Feedback, physics, and forecasts: The emerging paradigm of machine learning-driven battery research

Machine learning (ML) is reshaping how we understand, predict, and optimize electrochemical systems. In batteries, ML accelerates discovery across chemistry, design, and operation by transforming massive experimental and simulated datasets into predictive, interpretable models. This review consolidates a decade of progress in ML-driven battery innovation, from early-cycle feature extraction to operando image analysis and physics-informed modeling. We categorize approaches by data domain and physical fidelity, emphasizing interpretable ML for diagnostics, reinforcement learning for control, and multi-objective optimization for lifetime extension strategies. Additionally, we demonstrate how integrated models accelerate discovery, reduce testing time, and guide sustainable design. Economic analyses furthermore illustrate how these advances can lower cost per cycle and improve circularity. Together, these developments chart a path toward self-optimizing, sustainable battery technologies.

artificial intelligence↗

Investigating Kinetic Mechanisms of Soot Formation in Plasma Pyrolysis of Methane via Active Learning (Final Technical Report)

Plasma pyrolysis of methane is an effective route for zero-carbon hydrogen production. Yet, soot generated from pyrolysis of hydrocarbons is detrimental to the climate and human health. There is ample experimental and theoretical evidence that suggests polycyclic aromatic hydrocarbons (PAHs) are the molecular precursors to soot particles. The reaction pathways of PAH formation are intricately dependent on a multitude of process parameters, whose kinetic mechanisms are not well-understood in plasma pyrolysis. This project aims to leverage advances in the kinetic modeling of soot formation in combustion, as well as in surrogate modeling and active learning, to systematically investigate the effects of process parameter on the kinetics of PAH formation in plasma pyrolysis of methane. To this end, we propose to use the PAH formation kinetics model developed by the PPPL/PU group based on the well-established ABF and HACA mechanisms, coupled with low-temperature plasma models. We will develop an active learning (AL) framework based on Bayesian optimization to systematically and data-efficiently explore the complex and multivariable parameter space of plasma pyrolysis in order to quantify the effects of plasma and feed parameters on the ABF and HACA kinetic pathways. AL is the branch of machine learning concerned with systematically querying samples from a system (experimental or computational) to train a data-driven model that maps design parameters to a performance criterion. We will use the data generated via AL to perform global sensitivity analysis, combined with uncertainty quantification, to elucidate the impact of different reaction pathways on minimizing formation of soot precursors. This study will result in an improved understanding of kinetics of PAH formation in plasma pyrolysis and can pave the way for more advanced mechanistic studies (e.g., soot nucleation mechanisms). Additionally, the findings will be useful for establishing practical strategies for increasing the pyrolysis efficiency and producing high-grade carbon for synthesis of nanomaterials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Field studies of PERC and Al-BSF PV module performance loss using power and I-V timeseries

We have studied the degradation of both full-sized modules and minimodules with PERC and Al-BSF cell variations in fields while considering packaging strategies. We demonstrate the implementations of data-driven tools to analyze large numbers of modules and volumes of timeseries data to obtain the performance loss and degradation pathways. This data analysis pipeline enables quantitative comparison and ranking of module variations, as well as mapping and deeper understanding of degradation mechanisms. The best performing module is a half-cell PERC, which shows a performance loss rate ( PLR ) of −0.27 ± 0.12% per annum (%/ a ) after initial losses have stabilized. Minimodule studies showed inconsistent performance rankings due to significant power loss contributions via series resistance, however, recombination losses remained stable. Overall, PERC cell variations outperform or are not distinguishable from Al-BSF cell variations.

Curran, Alan J.↗

The MOD-OA 200 kilowatt wind turbine generator design and analysis report

The project requirements, approach, system description, design requirements, design, analysis, system tests, installation safety considerations, failure modes and effects analysis, data acquisition, and initial performance for the MOD-OA 200 kw wind turbine generator are discussed. The components, the rotor, driven train, nacelle equipment, yaw drive mechanism and brake, tower, foundation, electrical system, and control systems are presented. The rotor includes the blades, hub and pitch change mechanism. The drive train includes the low speed shaft, speed increaser, high speed shaft, and rotor brake. The electrical system includes the generator, switchgear, transformer, and utility connection. The control systems are the blade pitch, yaw, and generator control, and the safety system. Manual, automatic, and remote control and Dynamic loads and fatigue are analyzed.

Andersen, T. S.↗

The microbursts of 22 June 1982 in JAWS

The development of several large thunderstorms that occurred on June 22, 1982 within the Joint Airport Weather Studies (JAWS) network near Denver, Colorado is examined together with that of six microbursts and one microburst line produced by the storms. From the analysis of single and multiple Doppler radar and surface network data, it is concluded that the microbursts on June 22 were predominantly driven by microphysical and related thermodynamic effects due to precipitation loading and water-phase change; dynamic effects did not appear to be of primary importance. Surface network observations permitted identification of some of the microbursts, but early detection was not possible.

Hjelmfelt, M. R.↗