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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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All sources NASA NTRS DOE OSTI

DOE OSTI2022

SIERRA Low Mach Module: Fuego Verification Manual (V.5.10)

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

42 ENGINEERING↗

DOE OSTI2022

SIERRA Low Mach Module: Fuego Theory Manual (V.5.10)

42 ENGINEERING↗

DOE OSTI2022

SIERRA Low Mach Module: Fuego User Manual (V.5.10)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

SIERRA Low Mach Module: Fuego Verification Manual – 5.18 Version

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Block Copolymers: Synthesis, Self-Assembly, and Applications

Research on block copolymers (BCPs) has played a critical role in the development of polymer chemistry, with numerous pivotal contributions that have advanced our ability to prepare, characterize, theoretically model, and technologically exploit this class of materials in a myriad of ways in the fields of chemistry, physics, material sciences, and biological and medical sciences. The breathtaking progress has been driven by the advancement in experimental techniques enabling the synthesis and characterization of a wide range of block copolymers with tailored composition, architectures, and properties. In this review, we briefly discussed the recent progress in BCP synthesis, followed by a discussion of the fundamentals of self-assembly of BCPs along with their applications.

applications↗

NASA NTRS1986

The Expert Project Management System (EPMS)

Successful project managers (PMs) have been shown to rely on 'intuition,' experience, and analogical reasoning heuristics. For new PMs to be trained and experienced PMs to avoid repeating others' mistakes, it is necessary to make the knowledge and heuristics of successful PMs more widely available. The preparers have evolved a model of PM thought processes over the last decade that is now ready to be implemented as a generic PM aid. This aid consists of a series of 'specialist' expert systems (CRITIC, LIBRARIAN, IDEA MAN, CRAFTSMAN, and WRITER) that communicate with each other via a 'blackboard' architecture. The various specialist expert systems are driven to support PM training and problem solving since any 'answers' they pass to the blackboard are subjected to conflict identification (AGENDA FORMULATOR) and GOAL SETTER inference engines.

Silverman, Barry G.↗

NASA NTRSDate not supplied

Machine Learning Global Simulation of Nonlocal Gravity Wave Propagation

Global climate models typically operate at a grid resolution of hundreds of kilometers and fail to resolve atmospheric mesoscale processes, e.g., clouds, precipitation, and gravity waves (GWs).Model representation of these processes and their sources is essential to the global circulation and planetary energy budget, but subgrid scale contributions from these processes are often only approximately represented in models using parameterizations. These parameterizations are subject to approximations and idealizations, which limit their capability and accuracy. The most drastic of these approximations is the “single-column approximation” which completely neglects the horizontal evolution of these processes, resulting in key biases in current climate models. With a focus on atmospheric GWs, we present the first-ever global simulation of atmospheric GW fluxes using machine learning (ML) models trained on the WINDSET dataset to emulate global GW emulation in the atmosphere, as an alternative to traditional single-column parameterizations. Using an Attention U-Net-based architecture trained on globally resolved GW momentum fluxes, we illustrate the importance and effectiveness of global nonlocality, when simulating GWs using data-driven schemes.

Aman Gupta↗

DOE OSTI2025

Modeling Electrodeposition in 3D Porous Architectures for Solid-State Li-Metal Batteries

Li-metal storage in three-dimensional (3D) electrodes is considered a potential dendrite-mitigation strategy. The large surface area and high porosity of these electrodes result in reduced local Li-plating current densities. The porous topology provides a scaffold for Li-deposition and stripping, maintaining both mechanical integrity and Li accessibility. The goal of this study is to understand how characteristics, such as geometry and material properties, affect the current distribution and deposition pattern. To this end, we developed a computational method to track material growth driven by electrodeposition within a complex geometry. This method ensures that the finite-element discretization remains conforming to the moving boundary while preserving an adequate mesh quality, and thus maintains solution accuracy. Using this new computational tool, we analyze the conditions under which porous anode architectures effectively expand the surface area of the charge-transfer interface, and self-regulate current density and dendrite growth.

3D electrode architectures↗

DOE OSTI2015

Building a Cyberinfrastructure for Environmental System Science: Modeling Frameworks, Data Management, and Scientific Workflows, Workshop Report, Potomac, Maryland, April 30-May 1, 2015

The Environmental System Science (ESS) activity within the Department of Energy’s (DOE) Office of Biological and Environmental Research (BER) seeks to advance a robust, predictive understanding of terrestrial environments, extending from bedrock to the top of the vegetative canopy and from molecular to global scales, through an iterative cycle of model-driven experimentation and observation dubbed MODEX. Considerable progress has been made toward achieving this overarching goal, but widely recognized is the fragmentation across projects and disciplines of the relevant modeling and simulation capabilities, observational and experimental data, analysis algorithms, and workflow tools. This fragmentation creates significant challenges for studying impacts and feedbacks in these complex multiscale systems. These challenges are further exacerbated by ongoing disruptive changes in high-performance computational architectures and the exponential growth in the types and volume of data that render obsolete the conventional approaches to software development and data management. Overcoming these challenges will require the development of a BER Climate and Environmental Sciences Division (CESD)–wide enabling cyberinfrastructure to support data management, cross-domain modeling, data analysis, and collaborative research. To explore the potential for working groups to initiate and guide a more integrated and community-based cyberinfrastructure, BER held the ESS Workshop on Model-Data Integration: Modeling Frameworks, Data Management, and Scientific Workflows on April 30-May 1, 2015, following the ESS Principal Investigator Meeting in Potomac, Maryland. Participants included model developers, software engineers, and data management specialists from eight national laboratories, which represented a wide range of projects and programs from CESD as well as cross-cutting projects from DOE’s Office of Advanced Scientific Computing Research (ASCR; both BER and ASCR are operated from within DOE’s Office of Science). A series of plenary talks provided background information and clarified the workshop’s three objectives: (1) develop requirements for this community-based cyberinfrastructure to ensure enhanced scientific productivity of the community as a whole; (2) identify challenges associated with developing this new cyberinfrastructure using a phased approach guided by project-driven use cases; and, given these requirements and challenges, (3) chart a path forward for ESS working groups to lead the phased development of the new cyberinfrastructure.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Physics-Guided, Physics-Informed, and Physics-Encoded Neural Networks and Operators in Scientific Computing: Fluid and Solid Mechanics

Abstract Advancements in computing power have recently made it possible to utilize machine learning and deep learning to push scientific computing forward in a range of disciplines, such as fluid mechanics, solid mechanics, materials science, etc. The incorporation of neural networks is particularly crucial in this hybridization process. Due to their intrinsic architecture, conventional neural networks cannot be successfully trained and scoped when data are sparse, which is the case in many scientific and engineering domains. Nonetheless, neural networks provide a solid foundation to respect physics-driven or knowledge-based constraints during training. Generally speaking, there are three distinct neural network frameworks to enforce the underlying physics: (i) physics-guided neural networks (PgNNs), (ii) physics-informed neural networks (PiNNs), and (iii) physics-encoded neural networks (PeNNs). These methods provide distinct advantages for accelerating the numerical modeling of complex multiscale multiphysics phenomena. In addition, the recent developments in neural operators (NOs) add another dimension to these new simulation paradigms, especially when the real-time prediction of complex multiphysics systems is required. All these models also come with their own unique drawbacks and limitations that call for further fundamental research. This study aims to present a review of the four neural network frameworks (i.e., PgNNs, PiNNs, PeNNs, and NOs) used in scientific computing research. The state-of-the-art architectures and their applications are reviewed, limitations are discussed, and future research opportunities are presented in terms of improving algorithms, considering causalities, expanding applications, and coupling scientific and deep learning solvers.

Computer Science↗

DOE OSTI2014

Precision Structural Engineering of Self-Rolled-up 3D Nanomembranes Guided by Transient Quasi-Static FEM Modeling

Micro- and nanoscale tubular structures can be formed by strain-induced self-rolled-up nanomembranes. Precision engineering of the shape and dimension determines the performance of devices based on this platform for electronic, optical, and biological applications. A transient quasi-static finite element method (FEM) with moving boundary conditions is proposed as a general approach to design diverse types of three-dimensional (3D) rolled-up geometries. Furthermore, this method captures the dynamic release process of membranes through etching driven by mismatch strain and accurately predicts the final dimensions of rolled-up structures. Guided by the FEM modeling, experimental demonstration using silicon nitride membranes was achieved with unprecedented precision including controlling fractional turns of a rolled-up membrane, anisotropic rolling to form helical structures, and local stress control for 3D hierarchical architectures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2019

Improving Precipitation Estimation Using Convolutional Neural Network

Precipitation process is generally considered to be poorly represented in numerical weather/climate models. Statistical downscaling (SD) methods, which relate precipitation with model resolved dynamics, often provide more accurate precipitation estimates compared to model's raw precipitation products. Herein we introduce the convolutional neural network model to foster this aspect of SD for daily precipitation prediction. Specifically, we restrict the predictors to the variables that are directly resolved by discretizing the atmospheric dynamics equations. In this sense, our model works as an alternative to the existing precipitation-related parameterization schemes for numerical precipitation estimation. We train the model to learn precipitation-related dynamical features from the surrounding dynamical fields by optimizing a hierarchical set of spatial convolution kernels. We test the model at 14 geogrid points across the contiguous United States. Results show that provided with enough data, precipitation estimates from the convolutional neural network model outperform the reanalysis precipitation products, as well as SD products using linear regression, nearest neighbor, random forest, or fully connected deep neural network. Evaluation for the test set suggests that the improvements can be seamlessly transferred to numerical weather modeling for improving precipitation prediction. Based on the default network, we examine the impact of the network architectures on model performance. Also, we offer simple visualization and analyzing approaches to interpret the models and their results. Our study contributes to the following two aspects: First, we offer a novel approach to enhance numerical precipitation estimation; second, the proposed model provides important implications for improving precipitation-related parameterization schemes using a data-driven approach.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Data-driven modeling of dislocation mobility from atomistics using physics-informed machine learning

Dislocation mobility, which dictates the response of dislocations to an applied stress, is a fundamental property of crystalline materials that governs the evolution of plastic deformation. Traditional approaches for deriving mobility laws rely on phenomenological models of the underlying physics, whose free parameters are in turn fitted to a small number of intuition-driven atomic scale simulations under varying conditions of temperature and stress. This tedious and time-consuming approach becomes particularly cumbersome for materials with complex dependencies on stress, temperature, and local environment, such as body-centered cubic crystals (BCC) metals and alloys. In this paper, we present a novel, uncertainty quantification-driven active learning paradigm for learning dislocation mobility laws from automated high-throughput large-scale molecular dynamics simulations, using Graph Neural Networks (GNN) with a physics-informed architecture. We demonstrate that this Physics-informed Graph Neural Network (PI-GNN) framework captures the underlying physics more accurately compared to existing phenomenological mobility laws in BCC metals.

36 MATERIALS SCIENCE↗

NASA NTRS2016

Effect of Satellite Formations and Imaging Modes on Global Albedo Estimation

We confirm the applicability of using small satellite formation flight for multi-angular earth observation to retrieve global, narrow band, narrow field-of-view albedo. The value of formation flight is assessed using a coupled systems engineering and science evaluation model, driven by Model Based Systems Engineering and Observing System Simulation Experiments. Albedo errors are calculated against bi-directional reflectance data obtained from NASA airborne campaigns made by the Cloud Absorption Radiometer for the seven major surface types, binned using MODIS' land cover map - water, forest, cropland, grassland, snow, desert and cities. A full tradespace of architectures with three to eight satellites, maintainable orbits and imaging modes (collective payload pointing strategies) are assessed. For an arbitrary 4-sat formation, changing the reference, nadir-pointing satellite dynamically reduces the average albedo error to 0.003, from 0.006 found in the static reference case. Tracking pre-selected waypoints with all the satellites reduces the average error further to 0.001, allows better polar imaging and continued operations even with a broken formation. An albedo error of 0.001 translates to 1.36 W/sq m or 0.4% in Earth's outgoing radiation error. Estimation errors are found to be independent of the satellites' altitude and inclination, if the nadir-looking is changed dynamically. The formation satellites are restricted to differ in only right ascension of planes and mean anomalies within slotted bounds. Three satellites in some specific formations show average albedo errors of less than 2% with respect to airborne, ground data and seven satellites in any slotted formation outperform the monolithic error of 3.6%. In fact, the maximum possible albedo error, purely based on angular sampling, of 12% for monoliths is outperformed by a five-satellite formation in any slotted arrangement and an eight satellite formation can bring that error down four fold to 3%. More than 70% ground spot overlap between the satellites is possible with 0.5deg of pointing accuracy, 2 Km of GPS accuracy and commands uplinked once a day. The formations can be maintained at less than 1 m/s of monthly (Delta)V per satellite.

BRDF↗

DOE OSTI2026

Image processing pipeline for AI-driven nanoparticle megalibrary characterization

Recent innovations have made it possible to produce megalibraries, millions of structurally and compositionally distinct nanoparticles on a chip. These megalibraries yield vast volumes of data that are impossible to analyze manually, necessitating the development of automated tools. In previous work, we created a binary classification machine learning model to select quality nanoparticle images for downstream analysis. In this work, we show that adding a custom image processing step before training can produce significantly higher-performing models in a fraction of the time and make them more robust to different image noise levels and microscope acquisition settings. The image processing pipeline proposed here effectively cleans raw nanoparticle images, enhances key features, and allows us to use much lower resolution images and simpler neural network model architectures. These features result in higher performance and significant cost savings. Experiments demonstrate superior performance relative to baseline, including an 18.2% improvement in recall and a 13.1% increase in accuracy. Given the high cost of downstream analysis, it is critical to minimize false positives, and our best-performing model reaches a precision of 95.9% and a weighted F-score of 95.1% on an unseen test set. Additionally, model training time is reduced from hours to less than a minute. We also show that, using this custom image processing pipeline, model performance is significantly improved at lower pixel resolutions compared to downsizing alone. We expect that adopting this pipeline for AI-driven automated nanoparticle characterization will allow researchers to rapidly and accurately analyze much greater volumes of data, thereby accelerating materials discovery.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2011

Final report for LDRD project 11-0783 : directed robots for increased military manpower effectiveness.

The purpose of this LDRD is to develop technology allowing warfighters to provide high-level commands to their unmanned assets, freeing them to command a group of them or commit the bulk of their attention elsewhere. To this end, a brain-emulating cognition and control architecture (BECCA) was developed, incorporating novel and uniquely capable feature creation and reinforcement learning algorithms. BECCA was demonstrated on both a mobile manipulator platform and on a seven degree of freedom serial link robot arm. Existing military ground robots are almost universally teleoperated and occupy the complete attention of an operator. They may remove a soldier from harm's way, but they do not necessarily reduce manpower requirements. Current research efforts to solve the problem of autonomous operation in an unstructured, dynamic environment fall short of the desired performance. In order to increase the effectiveness of unmanned vehicle (UV) operators, we proposed to develop robots that can be 'directed' rather than remote-controlled. They are instructed and trained by human operators, rather than driven. The technical approach is modeled closely on psychological and neuroscientific models of human learning. Two Sandia-developed models are utilized in this effort: the Sandia Cognitive Framework (SCF), a cognitive psychology-based model of human processes, and BECCA, a psychophysical-based model of learning, motor control, and conceptualization. Together, these models span the functional space from perceptuo-motor abilities, to high-level motivational and attentional processes.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Extracting Material Property Measurements from Scientific Literature with Limited Annotations

Extracting material property data from scientific text is pivotal for advancing data-driven research in chemistry and materials science; however, the extensive annotation effort required to produce training data for named entity recognition (NER) models for this task often makes it a barrier to extracting specialized data sets. Here, in this work, we present a comparative study of the conventional, supervised NER methodology to alternative few-shot learning architectures and large language model (LLM)-based approaches that mitigate the need to label large training data sets. We find that the best-performing LLM (GPT-4o) not only excels in directly extracting relevant material properties based on limited examples but also enhances supervised learning through data augmentation. We supplement our findings with error and data quality assessments to provide a nuanced understanding of factors that impact property measurement extraction.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Data-driven organic solubility prediction at the limit of aleatoric uncertainty

Abstract Small molecule solubility is a critically important property which affects the efficiency, environmental impact, and phase behavior of synthetic processes. Experimental determination of solubility is a time- and resource-intensive process and existing methods for in silico estimation of solubility are limited by their generality, speed, and accuracy. This work presents two models derived from the FASTPROP and CHEMPROP architectures and trained on BigSolDB which are capable of predicting solubility at arbitrary temperatures for a wide range of small molecules in organic solvent. Both extrapolate to unseen solutes 2–3 times more accurately than the current state-of-the-art model and we demonstrate that they are approaching the aleatoric limit (0.5–1$$\log S$$ log S ) of available test data, suggesting that further improvements in prediction accuracy require more accurate datasets. The FASTPROP-derived model (called FASTSOLV) and the CHEMPROP-based model are open source, freely accessible via a Python package and web interface, highly reproducible, and up to 2 orders of magnitude faster than current alternatives.

Science & Technology - Other Topics↗