Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Software frameworks”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 775 records · Page 43

Overview of FLORIS updates

In this paper, we review updates made to the FLORIS (FLOw Redirection and Induction in Steady State) open-source framework for wind farm control modeling, design and analysis. The updates are focused on improvements for large arrays of turbines - including heterogenous inflows and incorporating second-order wake steering effects - design, and analysis tools for practical application of wind farm control, and improvements to the software architecture for best practices in modularization and cooperative development.

17 WIND ENERGY↗

Enabling kilometer-scale E3SM land model simulation over North America: A new integrated framework solution

This study introduces a novel framework designed to enhance the performance, scalability, and portability of the kilometer-scale E3SM Land Model (km-ELM) within the E3SM modeling infrastructure. By seamlessly integrating cutting-edge data tools, we address existing challenges such as slow performance, limited scalability, and difficulties in software integration in current data-driven ELM simulation over large geographic areas. Our innovative approach leverages the KiloCraft data toolkit to generate unified inputs for simulations ranging from a single-cite case, to a 72,083-cell regional case to a continental configuration encompassing 21.6 million land grid cells at a 1 km × 1 km resolution. We conduct extensive strong- and weak-scaling experiments on three state-of-the-art supercomputers, utilizing up to 100,800 CPU cores across 2400 compute nodes to evaluate end-to-end metrics including wall-clock time, simulation-years-per-day (SYPD), initialization costs, and I/O throughput. Our results reveal the land (LND) component’s efficient scaling, demonstrating near-ideal weak scaling and strong-scaling parallel efficiencies reaching up to 87% at 50,400 cores. We confirm portability and reproducibility through bitwise-equivalent outputs across different machines using identical inputs over supported machines. Notably, at extreme scales, we identify I/O as a critical bottleneck and that leads to effective solution with the SCORPIO/ADIOS stack. Collectively, these findings validate the deployment of km-ELM at a continental scale with high parallel efficiency and provide essential guidance on configuration, decomposition, and I/O settings for optimized kilometer-scale land simulations in E3SM. This work emphasizes the innovative design and practical solutions that enhance the operational capabilities of km-ELM, focusing on software performance and scalability while leaving detailed scientific evaluations of simulated land processes for future investigations.

E3SM land model (ELM), km-ELM, scalability, perfor↗

AEDAM: Whole Program Adaptive Error Detection and Mitigation (Final Report)

The overall goals of the AEDAM project were to fundamentally transform software transient-error detection through the design of configurable specialized detectors, quantitative characterization of hardware resilience and software vulnerabilities, and composition of the specialized detectors to most efficiently protect the whole program. Within this scope, UT Austin's research contribution related to enabling and studying the composition of detectors and possible different hardware errors, specifically: (1) developed the Hamartia open-source error injection framework that is designed to make composition studies simple, and (2) develop the methodology and demonstrate the potential benefits of error detector composition.

97 MATHEMATICS AND COMPUTING↗

Use Case-Informed Framework for Utility Cloud Migration

This white paper presents a comprehensive methodology for assessing utilities’ cloud postures and frameworks. It aims to produce a roadmap and strategy for a cloud-enabled grid future, providing guidance for integrators, asset owners, and operators. Instead of offering a yes or no answer for cloud implementation, this framework offers strategic guidance on responsibly preparing for and deploying cloud solutions. This paper delves into cloud-service models pertinent to the electric sector, dissecting the shared responsibility model and elucidating what on-premise infrastructure as a service (IaaS), platform as a service (PaaS), and software as a service (SaaS) entail. A pivotal consideration within the context of the shared responsibility model is the allocation of responsibility for foundational security aspects—a decision that will be informed by a comprehensive risk assessment. The ensuing discussion will present a checklist of certifications necessary for a secure cloud transition, equipping utilities with the knowledge to navigate this digital transformation with confidence and with a strategic roadmap. Furthermore, the paper outlines gaps in understanding the U.S. government’s role in shaping technology development and responsible use. Its purpose is to aid decision-making by offering support for risk-informed solutions that benefit those managing assets and operating in the cloud environment. The primary objective is to enhance the resilience and future readiness of a decarbonized electric grid, with cloud solutions as one viable option. The paper synthesizes information on current and future grid architectures and applications, considering both conservative and progressive energy transitions, along with scalable and distributed computing considerations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework

Using fixed atom force fields to model gas adsorption in flexible metal organic frameworks (MOFs) is known to pose difficulties in accurately reproducing and predicting experimental results. This paper studies the difference in accuracy between flexible and fixed atom force fields in reproducing CO 2 adsorption measurements in MAF-2 ([Cu(etz)]∞ (MAF-2, Hetz) 3,5-diethyl-1,2,4-triazole), an NbO-type triazolate scaffold with a bcu cavity system and attached ethyl groups. The flexible force field used to run the hybrid molecular dynamics and grand canonical Monte Carlo calculations were generated using the QuickFF software incorporating van der Waals parameters from the Universal Force Field (UFF) and density derived electrostatic and chemical (DDEC) charges. The fixed atom force field used was composed of UFF van der Waals parameters together with DDEC charges. The calculations were run at 298 K and at pressures of 0.1, 0.3, 0.5, 0.8, and 1 bar. It was observed that for this MOF the rigid force field overpredicted gas adsorption, whereas the flexible force field values closely matched experimental data. In the flexible structure, the freely moving ethyl groups of MAF-2 hindered adsorption, reducing the interaction energy between CO 2 and the N atoms of the triazolate framework as well as reducing the size of the largest cavity diameter. Here, the combination of these factors led to improved prediction of adsorption values with the flexible forcefield as compared to the rigid forcefield, demonstrating the need for modeling MOFs in a way more indicative of their behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Constructing Self-Labeled Materials Imaging Datasets from Open Access Scientific Journals with EXSCLAIM!

Due to recent improvements in image resolution and acquisition speeds, materials microscopy is experiencing an explosion in imaging data. Yet, despite the volume of images generated, the overall accessibility landscape is highly fragmented, as researchers who do release images to the public, often only do so as snapshots of their larger private dataset in context of scientific journal publications. The effort to automatically consolidate images and descriptive information from web-based platforms has garnered broad attention from the computer vision, language technologies, and chemistry/materials informatics communities. However, these methods are problematic for scientific figures because over 30% of figures are compound in nature, and it is the individual images themselves, paired with relevant context, that are necessary for construction a proper labeled dataset. To this end, we outline in this paper the design of a software pipeline for the automatic EXtraction, Separation, and Caption-based natural Language Annotation of IMages from scientific figures (EXSCLAIM!). Successful consolidation of materials imaging across literature sources will enhance navigation and searchability of materials microscopy images for both novice and experienced researchers, as well as establish the framework necessary for users to search by images, text, or some combination of both.

36 MATERIALS SCIENCE↗

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Coarse-grained modeling can be used to explore general theories that are independent of specific chemical detail. In this paper, we present cg_openmm, a Python-based simulation framework for modeling coarse-grained hetero-oligomers and screening them for structural and thermodynamic characteristics of cooperative secondary structures. cg_openmm facilitates the building of coarse-grained topology and random starting configurations, setup of GPU-accelerated replica exchange molecular dynamics simulations with the OpenMM software package, and features a suite of postprocessing thermodynamic and structural analysis tools. In particular, native contact analysis, heat capacity calculations, and free energy of folding calculations are used to identify and characterize cooperative folding transitions and stable secondary structures. In this work, we demonstrate the capabilities of cg_openmm on a simple 1–1 Lennard-Jones coarse-grained model, in which each residue contains 1 backbone and 1 side-chain bead. By scanning both nonbonded and bonded force-field parameter spaces at the coarse-grained level, we identify and characterize sets of parameters which result in the formation of stable helices through cooperative folding transitions. Furthermore, we show that the geometries and stabilities of these helices can be tuned by manipulating the force-field parameters.

36 MATERIALS SCIENCE↗

Kubernetes for the Deep Underground Neutrino Experiment Data Acquisition

The Deep Underground Neutrino Experiment (DUNE) is a next-generation long-baseline neutrino experiment based in the USA which is expected to start taking data in 2029. DUNE aims to precisely measure neutrino oscillation parameters by detecting neutrinos from the LBNF beamline (Fermilab) at the Far Detector, 1,300 kilometres away, in South Dakota at the Sanford Underground Research Facility. The Far Detector will consist of four cryogenic Liquid Argon Time Projection Chamber detectors of 17 kT, each producing more than 1 TB/sec of data. The main requirements for the data acquisition system are the ability to run continuously for extended periods of time, with a 99% up-time requirement, and the functionality to record both beam neutrinos and low energy neutrinos from the explosion of a neighbouring supernova, should one occur during the lifetime of the experiment. The key challenges are the high data rates that the detectors generate and the deep underground environment, which places constraints on power and space. To overcome these challenges, DUNE plans to use a highly optimised C++ software suite and a server farm of about 110 nodes continuously running about two hundred multicore processes located close to the detector, 1.5 kilometres underground. Thirty nodes will be at the surface and will run around two hundred processes simultaneously. DUNE is studying the use of the Kubernetes framework to manage containerised workloads and take advantage of its resource definitions and high up-time services to run the DAQ system. Progress in deploying these systems at the CERN neutrino platform on the prototype DUNE experiments is reported.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A formally certified end-to-end implementation of Shor’s factorization algorithm

Quantum computing technology may soon deliver revolutionary improvements in algorithmic performance, but it is useful only if computed answers are correct. While hardware-level decoherence errors have garnered significant attention, a less recognized obstacle to correctness is that of human programming errors—“bugs.” Techniques familiar to most programmers from the classical domain for avoiding, discovering, and diagnosing bugs do not easily transfer, at scale, to the quantum domain because of its unique characteristics. To address this problem, we have been working to adapt formal methods to quantum programming. With such methods, a programmer writes a mathematical specification alongside the program and semiautomatically proves the program correct with respect to it. The proof’s validity is automatically confirmed—certified—by a “proof assistant.” Formal methods have successfully yielded high-assurance classical software artifacts, and the underlying technology has produced certified proofs of major mathematical theorems. As a demonstration of the feasibility of applying formal methods to quantum programming, we present a formally certified end-to-end implementation of Shor’s prime factorization algorithm, developed as part of a framework for applying the certified approach to general applications. By leveraging our framework, one can significantly reduce the effects of human errors and obtain a high-assurance implementation of large-scale quantum applications in a principled way.

Science & Technology - Other Topics↗

UnitTesterSG

UnitTesterSG is a unit testing framework that is designed for nested and/or scientific/engineering data structures. It is designed primarily for testing the outputs if a single function or simulation run by storing the expected results file such that comparisons to the stored output can be made with unit tests after the function or software has been edited. This module is designed to be able to unit test arrays, strings, as well as nested and deeply nested objects (including arrays with tuples inside, arrays with strings inside, etc.). The module is compatable with nested objects, and thus has a dependency on the nestedObjectsFunctions module within. The module takes *calculated* results and then compares them to *expected* results. If no expected results are available (or they do not match the calculated results) the module then offers to store the calculated results as expected results for next time.

Savara, Aditya [Oak Ridge National Lab. (ORNL), Oa↗

Opportunities in AI/ML for the Rubin LSST Dark Energy Science Collaboration

The Vera C. Rubin Observatory's Legacy Survey of Space and Time (LSST) will produce unprecedented volumes of heterogeneous astronomical data (images, catalogs, and alerts) that challenge traditional analysis pipelines. The LSST Dark Energy Science Collaboration (DESC) aims to derive robust constraints on dark energy and dark matter from these data, requiring methods that are statistically powerful, scalable, and operationally reliable. Artificial intelligence and machine learning (AI/ML) are already embedded across DESC science workflows, from photometric redshifts and transient classification to weak lensing inference and cosmological simulations. Yet their utility for precision cosmology hinges on trustworthy uncertainty quantification, robustness to covariate shift and model misspecification, and reproducible integration within scientific pipelines. This white paper surveys the current landscape of AI/ML across DESC's primary cosmological probes and cross-cutting analyses, revealing that the same core methodologies and fundamental challenges recur across disparate science cases. Since progress on these cross-cutting challenges would benefit multiple probes simultaneously, we identify key methodological research priorities, including Bayesian inference at scale, physics-informed methods, validation frameworks, and active learning for discovery. With an eye on emerging techniques, we also explore the potential of the latest foundation model methodologies and LLM-driven agentic AI systems to reshape DESC workflows, provided their deployment is coupled with rigorous evaluation and governance. Finally, we discuss critical software, computing, data infrastructure, and human capital requirements for the successful deployment of these new methodologies, and consider associated risks and opportunities for broader coordination with external actors.

Aubourg, Eric [APC, Paris] (ORCID:000000025592023X↗

Comparing event generator predictions and ab-initio calculations of $\nu$-$^{12}$C neutral current quasi-elastic scattering at 1 GeV

The measurement of neutrino oscillations and exotic physics searches are important parts of the physics program in the near future, with new state-of-the-art experiments planned within the next decade. Future and modern experiments in these fields will make use of nuclear targets. Event Generators (EGs) are software used in the analysis of neutrino oscillation experiments. EGs use to predict kinematic observables for a range of neutrino energies. These simulations may lack physics captured by more rigorous theoretical calculations. This work compares EG performance to nuclear theory calculations by comparing observables generated in the two frameworks. We provide a common set of definitions between theory and experiment and assess the physics contained in EG simulations. Neutral current quasi-elastic (NCQE) scattering events for neutrinos and anti-neutrinos on a $^{12}$C target are simulated with a specific EG, NEUT, used by the T2K experiment for its analysis. The simulated cross sections are compared to analytic calculations from nuclear theory within the factorization scheme. We compare the NEUT implementation of two different models on nuclear spectral functions: the Relativistic Fermi Gas (RFG) and the correlated basis spectral function (CBF) to analytic calculations of the same models in the factorization scheme. For both nuclear physics models, we compare the appearance of features in the distributions relevant to experimental analyses. Qualitatively, the shape of the simulated distribution is similar to the one obtained through theory calculations; however, there are some discrepancies between the theory calculations and the NEUT simulation. While the EG simulations and analytic calculations with the same model of nuclear dynamics show similar overall features, there are still differences between the two.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Multi-sensor fusion for robust autonomous flight in indoor and outdoor environments with a rotorcraft micro-aerial vehicle (MAV)

The subject matter described herein includes a modular and extensible approach to integrate noisy measurements from multiple heterogeneous sensors that yield either absolute or relative observations at different and varying time intervals, and to provide smooth and globally consistent estimates of position in real time for autonomous flight. We describe the development of the algorithms and software architecture for a new 1.9 kg MAV platform equipped with an IMU, laser scanner, stereo cameras, pressure altimeter, magnetometer, and a GPS receiver, in which the state estimation and control are performed onboard on an Intel NUC 3rd generation i3 processor. We illustrate the robustness of our framework in large-scale, indoor-outdoor autonomous aerial navigation experiments involving traversals of over 440 meters at average speeds of 1.5 m/s with winds around 10 mph while entering and exiting buildings.

42 ENGINEERING↗

NanoPSD: A software for automatic detection of Nano-Particle Shape Distribution in electron microscopy images

Accurate quantification of the size and morphology of nanoparticles from electron microscopy (EM) images is essential to understand growth mechanisms, surface reactivity, and functional behavior in nanoscale materials. Manual analysis remains slow, subjective, and difficult to reproduce in large datasets. We introduce NanoPSD (Nano-Particle Shape Distribution), an open-source and fully automated framework for quantitative particle detection and morphology analysis from EM images. NanoPSD integrates adaptive contrast enhancement, polarity-agnostic scale-bar detection, Optical Character Recognition (OCR)-based calibration, and classical segmentation via Otsu thresholding with morphological refinement. Particle contours are used to extract geometric descriptors, including equivalent circular diameter, aspect ratio, circularity, and solidity, enabling automated classification into spherical, rod-like, and aggregate morphologies. The framework supports both single-image and batch processing, generating publication-quality visualizations, LaTeX-ready tables, and structured comma-separated values (CSV) datasets. As a demonstration, we applied NanoPSD to plasma-synthesized nanoparticle samples diagnosed via transmission electron microscopy (TEM). The code produced statistically robust size and morphology distributions spanning a few to tens of nanometers with minimal user supervision. The pipeline demonstrates high reproducibility and scalability, processing large image collections with consistent calibration and output formatting. Its modular design enables seamless integration of future deep-learning-based segmentation models, providing a pathway toward intelligent, data-driven electron microscopy analysis.

36 MATERIALS SCIENCE↗

“Frameworks, Algorithms and Scalable Technologies for Mathematics (FASTMath) SciDAC Institute” (Final Technical Report)

SMU personnel formed a portion of the overall “Time Integration” team within the FASTMath SciDAC-5 Institute, and we interacted very closely with team members from collaborating institutions. The major goals of our team within the FASTMath institute may be categorized into two groups: the development of advanced and application-aware time integration methods and software, and close interactions with DOE application scientists to facilitate their use of these new methods and software. The two goals are intimately linked, since our research and development of novel tools is informed by the needs of our application partners, who in turn benefit from subsequent mathematical and software advances. While the SMU personnel collaborated with the rest of the Time Integration FASTMath team on most of our shared deliverables within the larger FASTMath institute, SMU personnel primarily contributed to the following subset of those goals: ● expanding capabilities for higher-order and solve-decoupled multirate methods, ● enhancing support for temporal adaptivity within multirate methods, and ● adding structure-aware time integration methods. Each of these goals focused both on intellectual contributions through journal articles or research presentations, and on enhancements to the open-source SUNDIALS library of time integrators and nonlinear solvers, of which the SMU PI Reynolds is a core developer.

97 MATHEMATICS AND COMPUTING↗

Technical Resilience Navigator

The Technical Resilience Navigator (TRN) is a systematic approach to identifying vulnerabilities with energy and water systems, and prioritizing solutions that reduce risk. The ultimate outcome of the TRN is a set of actionable resilience solutions that address the site's most important gaps in resilience and enhance the ability to maintain mission continuity. The TRN is designed to step users through this planning process, providing a framework to: assign roles and responsibilities; collect and document information and data; document key inputs and outputs for each of the TRN modules (Site Level Planning, Baseline Development, Risk Assessment, Solution Development, and Solution Prioritization); document prioritized list of resilience solutions; and track progress through the entire process. Currently "software as a service" at the listed website.

Rotondo, Julia↗

STITCHES: a Python package to amalgamate existing Earth system model output into new scenario realizations

Understanding the interaction between humans and the Earth system is a computationally daunting task, with many possible approaches depending on resources available and questions of interest. For example, state-of-the-art impact models require decade-long time series of relatively high frequency, spatially resolved and often multiple variables representing climatic impact-drivers (Ruane et al., 2022). Most commonly these are derived from the outputs of detailed, computationally expensive Earth System Models (ESMs) run according to a standard, limited set of future scenarios, the latest being the SSP-RCPs run under CMIP6/ScenarioMIP (Eyring et al., 2016; O’Neill et al., 2016). At the time of writing, O’Neill et al. (2016) has been cited more than 1750 times and Eyring et al. (2016) more than 5000 times, highlighting the broad, general applications of this data. Often, however, impact modeling seeks to explore new scenarios that were not part of the ScenarioMIP protocol, and/or needs a larger set of initial condition ensemble members than are typically available to quantify the effects of ESM internal variability. In addition, the recognition that the human and Earth systems are fundamentally intertwined, and may feature potentially significant feedback loops, is making integrated, simultaneous modeling of the coupled human-Earth system increasingly necessary, if computationally challenging with most existing tools (Thornton et al., 2017). For impact modelers, climate model emulators can be the answer to meet both the needs of: 1) creating realizations for novel scenarios and 2) achieving a simplified, computationally tractable representation of ESM behavior in a coupled human-Earth system modeling framework. We proposed a new, comprehensive approach to such emulation of gridded, multivariate ESM outputs for novel scenarios without the computational cost of a full ESM, STITCHES (Tebaldi et al., 2022). The approach outlined in Tebaldi et al. (2022) should be extensible to future CMIP eras, although the STITCHES software at present is strictly focused on CMIP6/ScenarioMIP data hosted on Pangeo (https://gallery.pangeo.io/repos/pangeo-gallery/cmip6/). The corresponding STITCHES Python package uses existing archives of ESMs’ scenario experiments from CMIP6/ScenarioMIP to construct gridded, multivariate realizations of new scenarios provided by reduced complexity climate models (Hartin et al., 2015; Meinshausen et al., 2011; Smith et al., 2018), or to enrich existing initial condition ensembles. Its output provides the same characteristics as the emulated ESM output: multivariate (spanning potentially all variables that the ESM has saved), spatially resolved (down to the native grid of the ESM), and preserving the same high frequency as the original data. A new realization of multiple variables can be generated on the order of minutes with STITCHES, rather than the hours or sometimes days that ESMs require.

97 MATHEMATICS AND COMPUTING↗

A Cybersecurity Threat Profile for a Connected Lighting System

In this paper we analyze a threat profile performed on a fault-detection use case for streetlights. A threat profile establishes security requirements, justifies security measures, yields actionable controls, and effectively communicates risk to stakeholders. This effort provides critical information for making threat-based decisions to increase security at a reasonable cost, and can effectively be used by development teams, software architects, and managers to make cybersecurity a part of their ongoing culture of awareness, training, and prevention. This leads to more secure systems and better-understood security. On-premise, cloud, and hybrid architectures with different authentication mechanisms were modeled and later categorized using the Microsoft STRIDE framework. An analysis of the recommended controls for each threat was performed to determine which controls could and should be put in place by manufacturers or third-party suppliers, and which controls need to be left up the end-user to implement.

97 MATHEMATICS AND COMPUTING↗