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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 307 records · Page 17

On learning what to learn: Heterogeneous observations of dynamics and establishing possibly causal relations among them

Abstract Before we attempt to (approximately) learn a function between two sets of observables of a physical process, we must first decide what the inputs and outputs of the desired function are going to be. Here we demonstrate two distinct, data-driven ways of first deciding “the right quantities” to relate through such a function, and then proceeding to learn it. This is accomplished by first processing simultaneous heterogeneous data streams (ensembles of time series) from observations of a physical system: records of multiple observation processes of the system. We determine (i) what subsets of observables are common between the observation processes (and therefore observable from each other, relatable through a function); and (ii) what information is unrelated to these common observables, therefore particular to each observation process, and not contributing to the desired function. Any data-driven technique can subsequently be used to learn the input–output relation—from k-nearest neighbors and Geometric Harmonics to Gaussian Processes and Neural Networks. Two particular “twists” of the approach are discussed. The first has to do with the identifiability of particular quantities of interest from the measurements. We now construct mappings from a single set of observations from one process to entire level sets of measurements of the second process, consistent with this single set. The second attempts to relate our framework to a form of causality: if one of the observation processes measures “now,” while the second observation process measures “in the future,” the function to be learned among what is common across observation processes constitutes a dynamical model for the system evolution.

Sroczynski, David W.↗

Sixteen multiple-amplifier sensing charge-coupled devices and characterization techniques targeting the next generation of astronomical instruments

We present a candidate sensor for future spectroscopic applications, such as a Stage-5 Spectroscopic Survey Experiment or the Habitable Worlds Observatory. This type of charge-coupled device (CCD) sensor features multiple in-line amplifiers at its output stage allowing multiple measurements of the same charge packet, either in each amplifier or in the different amplifiers. Recently, the operation of an eight-amplifier sensor has been experimentally demonstrated, and we present the operation of a 16-amplifier sensor. This new sensor enables a noise level of ∼1 erms− with a single sample per amplifier. In addition, it is shown that sub-electron noise can be achieved using multiple samples per amplifier. In addition to demonstrating the performance of the 16-amplifier sensor, we aim to create a framework for future analysis and performance optimization of this type of detectors. New models and techniques are presented to characterize specific parameters, which are absent in conventional CCDs and Skipper CCDs: charge transfer between amplifiers and independent and common noise in the amplifiers and their processing.

16 multiple-amplifer sensing CCD (MAS-CCD)↗

Six-dimensional matching of intense beam with linear accelerating structure

Beam matching is a common technique that is routinely employed in accelerator design with the aim of minimizing beam losses and preservation of beam brightness. Despite being widely used, a full theoretical understanding of beam matching in 6D remains elusive. In this work, we present an analytical treatment of 6D beam matching of a high-intensity beam onto an RF structure. We begin our analysis within the framework of a linear model, and apply the averaging method to a set of 3D beam envelope equations. Accordingly, we obtain a matched solution that is comprised of smoothed envelopes and periodic terms, describing envelope oscillations with the period of the focusing structure. We then consider the nonlinear regime, where the beam size is comparable with the separatrix size. Stating with a Hamiltonian analysis in 6D phase space, we attain a self-consistent beam profile and show that it is significantly different from the commonly used ellipsoidal shape. Subsequently, we analyze the special case of an equilibrium with equal space charge depression between all degrees of freedom. Comparison of beam dynamics for equipartitioned, equal space charge depression, and equal emittances beams is given. Finally, we present experimental results on beam matching in the LANSCE linac.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A Multicomponent Reactive Transport Model for Integrated Surface‐Subsurface Hydrology Problems

Abstract Despite the widespread use of integrated hydrology models in a variety of applications, consideration of multicomponent reactive transport is still not common. The implementation of these processes requires coupling transport at the surface‐subsurface interface and efficient solution of the non‐linear geochemical model that is consistent with the integrated hydrology solution. The Advanced Terrestrial Simulator provides a flexible multiphysics framework that facilitated this process. In this work, the integrated reactive transport process kernel (PK) was weakly coupled to the integrated hydrology PK. In turn, integrated transport and reactions were coupled using an operator splitting approach. This splitting enabled an explicit solution of the integrated transport problem, including a novel algorithm to calculate exchange fluxes across the surface‐subsurface interface and a point‐by‐point solution of the geochemical problem. Geochemical capabilities were added using well‐established external codes, but rather than using a custom interface to each, a generic interface was used that clearly specifies the variables and operations used by the chemistry PK. The implementation is demonstrated with two example simulations: transport of a tracer in a soil column as it saturates over time and water ponds on the surface and reactive transport in a hillslope driven by successive wet‐dry cycles that result in infiltration, runoff and exfiltration processes.

54 ENVIRONMENTAL SCIENCES↗

Formal Definitions and Performance Comparison of Consistency Models for Parallel File Systems

The semantics of HPC storage systems are defined by the consistency models to which they abide. Storage consistency models have been less studied than their counterparts in memory systems, with the exception of the POSIX standard and its strict consistency model. The use of POSIX consistency imposes a performance penalty that becomes more significant as the scale of parallel file systems increases and the access time to storage devices, such as node-local solid storage devices, decreases. While some efforts have been made to adopt relaxed storage consistency models, these models are often defined informally and ambiguously as by-products of a particular implementation. Here in this work, we establish a connection between memory consistency models and storage consistency models and revisit the key design choices of storage consistency models from a high-level perspective. Further, we propose a formal and unified framework for defining storage consistency models and a layered implementation that can be used to easily evaluate their relative performance for different I/O workloads. Finally, we conduct a comprehensive performance comparison of two relaxed consistency models on a range of commonly seen parallel I/O workloads, such as checkpoint/restart of scientific applications and random reads of deep learning applications. We demonstrate that for certain I/O scenarios, a weaker consistency model can significantly improve the I/O performance. For instance, in small random reads that are typically found in deep learning applications, session consistency achieved a 5x improvement in I/O bandwidth compared to commit consistency, even at small scales.

97 MATHEMATICS AND COMPUTING↗

Data and scripts associated with a manuscript modeling microbial regulation of priming effects

This data package is associated with the publication “Modeling Microbial Regulatory Feedback in Organic Matter Decomposition Identifies Copiotrophic Traits as Key Drivers of Positive Priming” published as a preprint on BioRXiv by Ahamed et al. (2026); https://doi.org/10.1101/2024.08.11.607483. The package contains MATLAB scripts and saved simulation outputs used to implement a cybernetic model of microbial regulation during complex organic matter (OM) decomposition governing priming effects. It includes models of (i) single microbial functional groups (copiotrophic or oligotrophic degraders) and (ii) binary consortia composed of degraders and non-degraders with contrasting or common growth traits. Simulation results were generated using Monte Carlo analyses, with randomized key model parameters across a range of environmental mixing fractions of complex and labile OM. The dataset was created to provide a transparent and reusable computational framework for systematically exploring how microbial growth traits, metabolic regulation, and community composition influence OM decomposition dynamics and priming effects. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes the variable definitions. This package includes: (1) annotated MATLAB code implementing the system of ordinary differential equations and cybernetic control laws; (2) saved output files containing data (e.g., biomass, substrates, enzyme levels, priming metrics); and (3) scripts for processing saved outputs and regenerating figures. Specifically, the data package contains three main MATLAB scripts: runPrimingModel.m, runPlotData.m, and runPlotSuppFigS1.m, along with this readme and supporting documentation. Users should begin with runPrimingModel.m, which contains the annotated code implementing the system of ordinary differential equations and cybernetic control laws. This script runs the Monte Carlo simulations of microbial OM decomposition and allows users to modify microbial trait definitions, adjust parameter distributions, or define new community configurations. Simulation outputs are automatically saved as .mat files in the folder named SavedData, which stores all pre-generated results included in this package. The second script, runPlotData.m, reads files from the SavedData folder and processes them to regenerate the figures presented in the manuscript. The third script, runPlotSuppFigS1.m, specifically generates Figure S1 in the Supplementary Material of the manuscript. The package also includes the aforementioned files in non-proprietary .txt format. If users intend to use them, they should first save the files in their respective .m or .mat formats prior to execution in MATLAB.

Biomass concentration↗

Mechanism synthesis and 2-D control designs of an active three cable crane

A Lunar Crane with a suspension system based on a three cable mechanism is investigated to provide a stable end-effector for hoisting, positioning, and assembling large components during construction and servicing of a Lunar Base. The three cable suspension mechanism consists of a structural framework of three cables pointing to a common point that closely coincides with the suspended payload's center of gravity. The vibrational characteristics of this three cable suspension system are investigated by comparing a simple 2-D symmetric suspension model and a swinging pendulum in terms of their analytical natural frequency equations. A study is also made of actively controlling the dynamics of the crane using two different actuator concepts. Also, Lyapunov-based control algorithms are developed to determine two regulator-type control laws performing the system vibrational suppression for both system dynamics. Simulations including initial-valued dynamic responses as well as control performances for two different system dynamics are also presented.

Yang, Li-Farn↗

Statistical Analysis of CFD Solutions from the Fourth AIAA Drag Prediction Workshop

A graphical framework is used for statistical analysis of the results from an extensive N-version test of a collection of Reynolds-averaged Navier-Stokes computational fluid dynamics codes. The solutions were obtained by code developers and users from the U.S., Europe, Asia, and Russia using a variety of grid systems and turbulence models for the June 2009 4th Drag Prediction Workshop sponsored by the AIAA Applied Aerodynamics Technical Committee. The aerodynamic configuration for this workshop was a new subsonic transport model, the Common Research Model, designed using a modern approach for the wing and included a horizontal tail. The fourth workshop focused on the prediction of both absolute and incremental drag levels for wing-body and wing-body-horizontal tail configurations. This work continues the statistical analysis begun in the earlier workshops and compares the results from the grid convergence study of the most recent workshop with earlier workshops using the statistical framework.

Statistical analysis↗

How structural differences influence cross-model consistency: An electric sector case study

Multiple models are often employed to describe a range of possible outcomes for one or more scenarios, yielding insights into causal relationships and their uncertainties. Electric sector capacity expansion scenarios are a common topic of such efforts due to the economic influence of the electric sector, but model results typically span a broad solution space despite efforts to harmonize input assumptions, making decision implications difficult to discern. This study investigates the relationship between input harmonization and cross-model scenario consistency under disparate electric sector scenarios. We compare cross-model consistency between two state-of-the-art electric sector capacity expansion models (GCAM-USA and ReEDS) for six electric sector scenarios comprising alternate assumptions about fossil fuel resource availability, technology innovation, and long-term economy-wide transitions under four harmonization configurations varying model representations of electricity demand, fuel prices, renewable resources, and capacity retirements. These comparisons reveal that cross-model consistency can vary across scenarios under a given harmonization configuration, suggesting that harmonization efforts must often be scenario-specific if comparable cross-model consistency is desired. Model structural differences can hinder consistency, and the impact of these differences can depend on the scenario. Ultimately, thorough harmonization can reveal insights into cross-model consistency, which can be used to tighten uncertainty bounds and improve the decision-making implications of multi-model activities.

Cohen, Stuart↗

Multiscale Patterning from Competing Interactions and Length Scales

We live in an era of complexity marked by impressive new tools powering the scientific method to accelerate discovery, prediction, and control of increasingly complex systems. In common with many disciplines and societal challenges and opportunities, materials and condensed matter sciences are beneficiaries. The volume and fidelity of experimental, computational, and visualization data available, and tools to rapidly interpret them, are remarkable. Conceptual frameworks, including multiscale, multiphysics modeling of this complexity, are fueled by the data and, in turn, guide directions for future experimental and computational strategies. In this spirit, we discuss the importance of competing interactions, length scales, and constraints as pervasive sources of spatio-temporal complexity. We use representative examples drawn from materials and condensed matter, including the important role of elasticity in some technologically important quantum materials.

36 MATERIALS SCIENCE↗

DOE FAIR Surrogate Benchmarks Supporting AI and Simulation Research (SBI Surrogate Benchmark Initiative) (Final Report)

Computational Science is being revolutionized by integrating AI and simulation and, in particular, by deep learning surrogate models that can replace all or part of traditional large‐scale HPC computations. Such surrogates can achieve remarkable performance improvements, as much as several orders of magnitude, and save both compute time and energy. The Surrogate Benchmark Initiative (SBI) project creates a community repository and FAIR (Findable, Accessible, Interoperable, and Reusable) data ecosystem for HPC application surrogate benchmarks. The SBI team comes from Argonne National Laboratory (ANL), Indiana University (IU), Rutgers University, the University of Tennessee, Knoxville (UTK), and the University of Virginia(UVA). SBI repositories include data, code, and all relevant collateral artifacts, that the science and engineering community needs to use and reuse these data sets and surrogates. SBI repositories generate active research from both participants in SBI and the broader AI and domain science communities. This project develops surrogates that use several different neural nets to learn and quickly infer the results of simulations and data systems and capture them as surrogate benchmarks with a rich set of metadata, covering. Data; Model; Metrics specification; Machine specification; Science, Speed, Power Results, We research FAIR metadata for these benchmarks. We develop application surrogate examples as benchmarks across many fields (ANL, UTK, IU, UVA). We also study non Surrogate benchmarks that have many common features and similar issues regarding FAIRness. We work with MLCommons (UVA, UTK), which is a major machine learning benchmarking activity where we get metadata ontologies, software, and benchmarks, benchmarks have datasets, models, and metadata, and they need a technical framework developed by UTK and Rutgers and deployed by UVA. We study features of Surrogates, including performance, training set size, and uncertainty quantification (Rutgers, UVA and IU).

97 MATHEMATICS AND COMPUTING↗

LAVA Simulations for the 3rd AIAA CFD High Lift Prediction Workshop with Body Fitted Grids

In response to the 3rd AIAA CFD High Lift Prediction Workshop, the workshop cases were analyzed using Reynolds-averaged Navier-Stokes flow solvers within the Launch Ascent and Vehicle Aerodynamics (LAVA) solver framework. For the workshop cases the advantages and limitations of both overset-structured an unstructured polyhedral meshes were assessed. The workshop included 3 cases: a 2D airfoil validation case, a mesh convergence study using the High Lift Common Research Model, and a nacelle/pylon integration study using the JAXA (Japan Aerospace Exploration Agency) Standard Model. The 2D airfoil case from the workshop is used to verify the implementation of the Spalart-Allmaras turbulence model along with some of its variants within the solver. The High Lift Common Research Model case is used to assess solver performance and accuracy at varying mesh resolutions, as well as identify the minimum mesh fidelity required for LAVA on this class of problem. The JAXA Standard Model case is used to assess the solver's sensitivity to the turbulence model and to compare the structured and unstructured mesh paradigms. These workshop cases have helped establish best practices for high lift flow configurations for the LAVA solver.

LAVA↗

Optimization-based modeling and analysis of brine reflux osmotically assisted reverse osmosis for application toward zero liquid discharge systems

Significant amounts of high-salinity wastewater generated by water-intensive industrial activities such as shale oil and gas production have raised serious environmental concerns in recent years. Existing and emerging desalination technologies offer promise to manage these high salinity wastewater streams while simultaneously producing fresh water that could be diverted for beneficial uses. Osmotically assisted reverse osmosis (OARO) is one such emerging desalination technology capable of handling hypersaline brines and achieving high recoveries. However, rigorous modeling and analysis is needed to evaluate the process performance, energy consumption, and treatment cost of various OARO configurations. Here, this work presents detailed modeling and analysis of brine-reflux OARO (BR-OARO) system and compares it with other commonly discussed configurations, including cascading osmotically mediated reverse osmosis (COMRO), consecutive loop OARO, and split feed counterflow RO, through a cost optimization-based framework. We analyze and compare the treatment costs, membrane area, specific energy consumption, and design parameters of the aforementioned configurations with the ultimate goal of achieving zero liquid discharge (ZLD). The results indicate that the BR-OARO system with treatment cost of 5.1 US $/m 3 of produced water with 10% salinity outperforms other configurations in terms of number of stages needed, treatment cost, membrane area, and energy consumption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FAIR Surrogate Benchmarks Supporting AI and Simulation Research (Final Report)

Computational Science is being revolutionized by integrating AI and simulation and, in particular, by deep learning surrogate models that can replace all or part of traditional large‐scale HPC computations. Such surrogates can achieve remarkable performance improvements, as much as several orders of magnitude, and save both compute time and energy. The Surrogate Benchmark Initiative (SBI) project creates a community repository and FAIR (Findable, Accessible, Interoperable, and Reusable) data ecosystem for HPC application surrogate benchmarks. The SBI team comes from Argonne National Laboratory (ANL), Indiana University (IU), Rutgers University, the University of Tennessee, Knoxville (UTK), and the University of Virginia (UVA). SBI repositories include data, code, and all relevant collateral artifacts that the science and engineering community need to use and reuse these data sets and surrogates. SBI repositories generate active research from both the participants in SBI and the broad community of AI and domain scientists. This project develops surrogates that use several different neural nets to learn and quickly infer the results of simulations and data systems and captures them as surrogate benchmarks with a rich set of metadata covering: Data; Model; Metrics specification; Machine specification; and Science, Speed, and Power Results. We research FAIR metadata for these benchmarks. We develop application surrogate examples as benchmarks across many fields (ANL, UTK, IU, UVA). We also study non-Surrogate benchmarks that have many common features and similar issues as regards FAIRness. We work with MLCommons (UVA, UTK), which is a major machine learning benchmarking activity where we get metadata ontologies, software, and benchmarks, Benchmarks have datasets, models, and metadata and they need a technical framework developed by UTK and Rutgers and deployed by UVA. We study features of Surrogates including performance, training set size, and uncertainty quantification (Rutgers, UVA and IU).

97 MATHEMATICS AND COMPUTING↗

Meld: Exploring the Feasibility of a Framework-less Framework

HEP data-processing frameworks are essential ingredients in getting from raw data to physics results. But they are often tricky to use well, and they present a significant learning barrier for the beginning HEP physicist. In addition, existing frameworks typically support rigid, collider-based data models, which do not map well to neutrino-physics experiments like DUNE. Neutrino physicists thus expend significant effort working around framework limitations instead of using a framework that directly supports their needs. Presented here is Meld, a Fermilab R&D project, which intends to address these limitations. By leveraging modern C++ capabilities, state-of-the-art concurrency libraries, and a flexible data model, it is possible for beginning (and seasoned) HEP physicists to execute framework programs easily and efficiently, with minimal coupling to framework-specific constructs. Meld aims to directly support the frameworks needs of neutrino experiments like DUNE as well as the more common collider-based experiments.

Knoepfel, Kyle J.↗

Data-driven building energy modeling with feature selection and active learning for data predictive control

Three gaps impede the development of cost-effective and accurate data-driven building energy modeling/models (DBEM) for energy forecasting and predictive control strategies. Gap 1: data bias is common in building operation data, but this topic is hardly studied in DBEM; Gap 2: high data dimensionality is common in DBEM, but a systematic and scalable methodology is lacking to solve the problem; Gap 3: the interactions between data bias and high dimensionality have not been systematically studied for DBEM and predictive control in buildings. In this work, to address the three gaps mentioned above, we develop a framework that integrates active learning and feature selection for DBEM used for whole building data predictive control (or DPC, which is a branch of model predictive control). The framework provides a systematic methodology and automatic workflow that starts with raw data from building automation systems to the establishment of data-driven energy models for DPC controllers. The developed strategies and framework are evaluated in a virtual testbed based on EnergyPlus and BCVTB. Improved performance and reduced computational complexity are observed from the DBEM built with the developed framework, as well as the DPC controller based on that DBEM, indicating the effectiveness of the developed framework.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Demonstration of OpenMC as a framework for atomic transport and plasma interaction

Modern tooling is demanded for predicting the transport and reaction characteristics of atoms and molecules, especially in the context of magnetic confinement fusion. DEGAS2, among the most common and capable tools currently in use, shares many fundamental similarities with the OpenMC framework, which was primarily developed for neutron and photon transport. In this work, we demonstrate that OpenMC is suitable for atomic transport calculations. The relative error between the models is small, and the performance of OpenMC is at least comparable to DEGAS2. This is the case even without taking advantage of heterogeneous computing architecture, which is only one of the several remarkable new capabilities that this demonstration heralds.

Monte Carlo↗