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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions

Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

MARS: Malleable Actor-Critic Reinforcement Learning Scheduler

In this paper, we introduce MARS, a new scheduling system for HPC-cloud infrastructures based on a cost-aware, flexible reinforcement learning approach, which serves as an intermediate layer for next generation HPC-cloud resource manager. MARS ensembles the pre-trained models from heuristic workloads and decides on the most cost-effective strategy for optimization. A whole workflow application would be split into several optimizable dependent sub-tasks, then based on the pre- defined resource management plan, a reward will be generated after executing a scheduled task. Lastly, MARS updates the Deep Neural Network (DNN) model based on the reward. MARS is designed to optimize the existing models through reinforcement mechanisms. MARS adapts to the dynamics of workflow applications, selects the most cost-effective scheduling solution among pre-built scheduling strategies (backfilling, SJF, etc.) and self- learning deep neural network model at run-time. We evaluate MARS with different real-world workflow traces. MARS can achieve 5%-60% increased performance compare to state-of-the- art approaches.

Baheri, Betis↗
DOE OSTI2025

Applying deep learning methods to develop new models of molecular charge transfer, nonadiabatic dynamics, and nonlinear spectroscopy in the condensed phase

Photon- and field-induced charge transfer has central importance in the generation and storage of electricity, the novel properties of materials, photo-induced catalysis, and electro-optic activity (e.g., photovoltaic cells, fuel cells, and organic chromophores for use in optical fibers and light-emission diodes). These non-equilibrium electronic and chemical transformations are probed by ultrafast, nonlinear spectroscopies. Accurate simulations play a crucial role in our ability to understand, optimize, and control these transformations. This project applies modern deep learning and machine learning (ML) methods to dramatically improve models of electronic dynamics, electronic-nuclear dynamics, and spectroscopic measurements for improved simulations of chemistry in complex environments, far from equilibrium phenomena, and processes in extreme environments, such as materials exposed to strong or resonant fields. This project develops accurate neural net models that go beyond predictive capability to also provide new insight into the fundamental physics underlying electron and nuclear dynamics. To achieve its objectives, this project explores and develops customized versions of high-capacity deep learning algorithms/models. These techniques are developed with an emphasis on fundamental chemical insight, not just predictive accuracy, to assist the development of the next generation of quantum simulation methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Enhanced Data Efficiency Using Deep Neural Networks and Gaussian Processes for Aerodynamic Design Optimization

Adjoint-based optimization methods are attractive for aerodynamic shape design primarily due to their computational costs being independent of the dimensionality of the input space and their ability to generate high-fidelity gradients that can then be used in a gradient-based optimizer. This makes them very well suited for high-fidelity simulation based aerodynamic shape optimization of highly parametrized geometries such as aircraft wings. However, the development of adjoint-based solvers involve careful mathematical treatment and their implementation require detailed software development. Furthermore, they can become prohibitively expensive when multiple optimization problems are being solved, each requiring multiple restarts to circumvent local optima. In this work, we propose a machine learning enabled, surrogate-based framework that replaces the expensive adjoint solver, without compromising on predicting predictive accuracy. Specifically, we first train a deep neural network (DNN) from training data generated from evaluating the high-fidelity simulation model on a model-agnostic design of experiments on the geometry shape parameters. The optimum shape may then be computed by using a gradient-based optimizer coupled with the trained DNN. Subsequently, we also perform a gradient-free Bayesian optimization, where the trained DNN is used as the prior mean. We observe that the latter framework (DNN-BO) improves upon the DNN-only based optimization strategy for the same computational cost. Overall, this framework predicts the true optimum with very high accuracy, while requiring far fewer high-fidelity function calls compared to the adjoint-based method. Furthermore, we show that multiple optimization problems can be solved with the same machine learning model with high accuracy, to amortize the offline costs associated with constructing our models. Our methodology finds applications in the early stages of aerospace design. (C) 2021 Published by Elsevier Masson SAS.

Renganathan, S. Ashwin↗
DOE OSTI2023

Recurrent Convolutional Deep Neural Networks for Modeling Time-Resolved Wildfire Spread Behavior

The increasing incidence and severity of wildfires underscores the necessity of accurately predicting their behavior. While high-fidelity models derived from first principles offer physical accuracy, they are too computationally expensive for use in real-time fire response. Low-fidelity models sacrifice some physical accuracy and generalizability via the integration of empirical measurements, but enable real-time simulations for operational use in fire response. Machine learning techniques have demonstrated the ability to bridge these objectives by learning first-principles physics while achieving computational speedups. While deep learning approaches have demonstrated the ability to predict wildfire propagation over large time periods, time-resolved fire-spread predictions are needed for active fire management. Here, in this work, we evaluate the ability of deep learning approaches in accurately modeling the time-resolved dynamics of wildfires. We use an autoregressive process in which a convolutional recurrent deep learning model makes predictions that propagate a wildfire over 15 min increments. We apply the model to four simulated datasets of increasing complexity, containing both field fires with homogeneous fuel distribution as well as real-world topologies sampled from the California region of the United States. We show that even after 100 autoregressive predictions representing more than 24 h of simulated fire spread, the resulting models generate stable and realistic propagation dynamics, achieving a Jaccard score between 0.89 and 0.94 when predicting the resulting fire scar. The inference time of the deep learning models are examined and compared, and directions for future work are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Learning macroscopic internal variables and history dependence from microscopic models

This paper concerns the study of history dependent phenomena in heterogeneous materials in a two-scale setting where the material is specified at a fine microscopic scale of heterogeneities that is much smaller than the coarse macroscopic scale of application. Here, we specifically study a polycrystalline medium where each grain is governed by crystal plasticity while the solid is subjected to macroscopic dynamic loads. The theory of homogenization allows us to solve the macroscale problem directly with a constitutive relation that is defined implicitly by the solution of the microscale problem. However, the homogenization leads to a highly complex history dependence at the macroscale, one that can be quite different from that at the microscale. In this paper, we examine the use of machine-learning, and especially deep neural networks, to harness data generated by repeatedly solving the finer scale model to: (i) gain insights into the history dependence and the macroscopic internal variables that govern the overall response; and (ii) to create a computationally efficient surrogate of its solution operator, that can directly be used at the coarser scale with no further modeling. We do so by introducing a recurrent neural operator (RNO), and show that: (i) the architecture and the learned internal variables can provide insight into the physics of the macroscopic problem; and (ii) that the RNO can provide multiscale, specifically FE 2 , accuracy at a cost comparable to a conventional empirical constitutive relation.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Deep Learning and Uncertainty Quantification for Climate Resilience

Modeling and monitoring of earth’s processes through physical models and satellite observations at high resolutions is crucial for ensuring society’s ability to adapt to climate change. Deep learning (DL) has been shown to be a valuable tool for generating high resolution data, emulating physical models, and detecting weather patterns which can then be used to inform stakeholders and decision makers. However, both the data and model parameters contain substantial uncertainties that may alter users’ decisions. In this work we present two DL applications on high-resolution climate and satellite datasets using Bayesian neural networks to generate well calibrated uncertainty estimates.

Vandal, Thomas↗
DOE OSTI2023

Texas A&M University Mobile Facility Measurements during TRACER (Field Campaign Report)

One of the main goals of the U.S Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Tracking Aerosol Convection Interactions Experiment (TRACER) near Houston, Texas is to improve understanding of how meteorology and aerosols impact storm dynamical and microphysical processes in deep convection to better constrain and improve their model representation. The Houston area is strongly influenced by sea- and bay-breeze circulations that generate convergence and help to initiate and organize deep convection. To properly isolate and understand the roles of varied meteorological conditions and cloud condensation nuclei (CCN) and ice nucleation particles (INP) distributions in different air masses, co-located thermodynamic, kinematic, and aerosol vertical profile observations are needed. The focus of this campaign was to provide key measurements in air masses both in front of and behind sea/bay breeze fronts moving through the greater Houston area to sample the airmass heterogeneity. The overarching scientific goal of this campaign is to understand how the vertical distributions of both CCN and INP correspond to the inflow layer of deep convection in maritime, background continental, and polluted continental air masses, and how these variations influence deep convection. To fully sample the heterogeneity in both meteorological conditions and aerosols across the sea-breeze front (SBF), Texas A&M University (TAMU) deployed a InterMet 3050A 403 MHz mobile unit launching iMet-4 radiosondes and the new Rapid Onsite Atmospheric Measurement Van (ROAM-V) for aerosol sampling during the TRACER intensive operational period (IOP) from June to September 2022. The suite of instruments deployed on ROAM-V included a condensation particle counter (CPC; GRIMM Model 5.403 CPC), scanning mobility particle sizer (SMPS; TSI 3750 detector, TSI 3082 classifier, TSI 3088 neutralizer, TSI 3081A differential mobility analyzer), cloud condensation nuclei counter (Droplet Measurement Technologies CCN counter), micropulse lidar (Droplet Measurement Technologies micropulse lidar [miniMPL]), and a Davis Rotating Uniform size-cut Monitor (DRUM; DRUMAir 4-DRUM). Before sampling at each location, the latitude and longitude were recorded using the Global Positioning System (GPS) on the phone application “My Altitude”. The DRUM data were collected as part of a closely related ARM field campaign and also supported by DOE Atmospheric System Research grant DE-SC0021047. The TAMU team sampled these airmass heterogeneities by strategically choosing deployment sites in a different airmass than the ARM fixed sites in La Porte and Guy, Texas. On days when the sea/bay breeze boundary was pushing inland, the TAMU team would usually sample the airmass on the maritime side of the SBF at a coastal site in Galveston, Texas in the early afternoon (1730-1900 UTC) and then move inland ahead of the SBF to sample the airmass on the continental side during late afternoon (2030-2230). Figure 1 shows the Galveston maritime site and the array of sites for the late afternoon continental measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Cyber-Attack Detection and Accommodation for the Energy Delivery System

The goals of this project were to create a software system with a suite of key algorithms for cyber-attack detection and accommodation providing domain layer protection for critical power generation assets. Example assets included gas and steam turbines, heat recovery steam generators, and electrical generators. The aggressive algorithm goals were aimed at reducing the false positive rates in threat detection to <1% using learnings from many evolving disciplines (power turbine and generator physics, power system modeling, modern control theory, system identification, machine learning, deep learning, mathematics and data science). Additional goals for the algorithms involved localizing threats on-the-fly to know in which monitoring node the effects of attacks are present, and then providing accommodation to keep the system running uninterrupted much of the time in the presence of the attack. Accommodation had a performance goal of providing resiliency when up to 50% of monitoring nodes are in an attack state.

cybersecurity, cyber-physical↗
NASA NTRS2020

Multi-Agent Motion Planning using Deep Learning for Space Applications

State-of-the-art motion planners cannot scale to a large number of systems. Motion planning for multiple agents is an NP (non-deterministic polynomial-time) hard problem, so the computation time increases exponentially with each addition of agents. This computational demand is a major stumbling block to the motion planner's application to future NASA missions involving the swarm of space vehicles. We applied a deep neural network to transform computationally demanding mathematical motion planning problems into deep learning-based numerical problems. We showed optimal motion trajectories can be accurately replicated using deep learning-based numerical models in several 2D and 3D systems with multiple agents. The deep learning-based numerical model demonstrates superior computational efficiency with plans generated 1000 times faster than the mathematical model counterpart.

Madani, Ramtin↗
NASA NTRS2011

Formal methods for test case generation

The invention relates to the use of model checkers to generate efficient test sets for hardware and software systems. The method provides for extending existing tests to reach new coverage targets; searching *to* some or all of the uncovered targets in parallel; searching in parallel *from* some or all of the states reached in previous tests; and slicing the model relative to the current set of coverage targets. The invention provides efficient test case generation and test set formation. Deep regions of the state space can be reached within allotted time and memory. The approach has been applied to use of the model checkers of SRI's SAL system and to model-based designs developed in Stateflow. Stateflow models achieving complete state and transition coverage in a single test case are reported.

Rushby, John↗
DOE OSTI2026

ProtoDUNE-VD for Beyond the Standard Model Searches: Initial Studies and Future Prospects

The Deep Underground Neutrino Experiment (DUNE) is a next-generation long-baseline neutrino program designed to address fundamental questions in neutrino and astroparticle physics. ProtoDUNE, operating at the CERN Neutrino Platform, serves as a full-scale prototype for the DUNE Far Detector. In particular, the ProtoDUNE Vertical Drift (ProtoDUNE-VD) detector provides a powerful testbed for validating reconstruction and event selection techniques for future DUNE operations. In addition to detector R&D, ProtoDUNE enables a novel parasitic beam-dump search for beyond-the-Standard-Model (BSM) particles. However, it faces several challenges. Most notably, the ProtoDUNE-VD modules operate on the surface and are consequently exposed to an intense flux of cosmic rays, which requires a dedicated trigger. In addition, standard neutrinos are also produced in the T2 target area from the decay of unstable mesons, constituting a relevant background, which needs to be well understood and characterized a priori. We present the first studies based on 2025 data taken with a trigger designed to identify neutrino candidates at ProtoDUNE-VD. ProtoDUNE-VD’s high-resolution LArTPC imaging allows detailed reconstruction of decay and scattering signatures. This work demonstrates the complementarity of traditional tools such as Pandora and modern machine-learning approaches, providing key input for atmospheric neutrino and rare-event searches in the DUNE Vertical Drift program.

Bagdu, Halit [U. Iowa, Iowa City]↗
DOE OSTI2024

UNNT: A novel Utility for comparing Neural Net and Tree-based models

The use of deep learning (DL) is steadily gaining traction in scientific challenges such as cancer research. Advances in enhanced data generation, machine learning algorithms, and compute infrastructure have led to an acceleration in the use of deep learning in various domains of cancer research such as drug response problems. In our study, we explored tree-based models to improve the accuracy of a single drug response model and demonstrate that tree-based models such as XGBoost (eXtreme Gradient Boosting) have advantages over deep learning models, such as a convolutional neural network (CNN), for single drug response problems. However, comparing models is not a trivial task. To make training and comparing CNNs and XGBoost more accessible to users, we developed an open-source library called UNNT (A novel Utility for comparing Neural Net and Tree-based models). The case studies, in this manuscript, focus on cancer drug response datasets however the application can be used on datasets from other domains, such as chemistry.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Recent advances and applications of deep learning methods in materials science

Deep learning (DL) is one of the fastest-growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and automated identification of features. The recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular. In contrast, advances in image and spectral data have largely leveraged synthetic data enabled by high-quality forward models as well as by generative unsupervised DL methods. In this article, we present a high-level overview of deep learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation, materials imaging, spectral analysis, and natural language processing. For each modality we discuss applications involving both theoretical and experimental data, typical modeling approaches with their strengths and limitations, and relevant publicly available software and datasets. We conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations, challenges, and potential growth areas for DL methods in materials science.

36 MATERIALS SCIENCE↗
NASA NTRS1972

An 810 ft/sec soil impact test of a 2-foot diameter model nuclear reactor containment system

A soil impact test was conducted on a 880-pound 2-foot diameter sphere model. The impact area consisted of back filled desert earth and rock. The impact generated a crater 5 feet in diameter by 5 feet deep. It buried itself a total of 15 feet - as measured to the bottom of the model. After impact the containment vessel was pressure checked. No leaks were detected nor cracks observed.

Puthoff, R. L.↗
DOE OSTI2026

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Data-Driven Approach to Transactive Energy Systems with Commercial Buildings

A microgrid with solar, storage, and responsive load resources has been implemented and tested on an urban academic campus. Through modeling and simulation, a consensus transactive energy mechanism has been implemented, with each resource participating as a virtual battery. Most owners of large buildings don't have the information and expertise to develop and validate suitable models of their buildings using available tools. To mitigate this adoption barrier, a data-driven building model has been implemented and validated. It uses 5-minute weather data, 3-second revenue meter data, energy audit information, and a load reduction test conducted by the building owner.

Buildings, data-driven modeling, deep learning, en↗
DOE OSTI2023

Aerobic respiration controls on shale weathering, Geochimica et Cosmochimica Acta, 2023: Dataset

This data package was generated in order to support the development of a deep-time weathering model and to assess the coupling between shale weathering and aerobic respiration in the paper “Aerobic respiration controls on shale weathering” by Stolze et al., Geochimica et Cosmochimica Acta (2023). The package contains two csv files providing the average CO2(g) concentration profiles [ppm] and mineral concentration profiles [wt%], respectively. The CO2(g) concentration profiles were measured in the vicinity of the monitoring well PLM2 between January 2018 and April 2019. The gas samples were collected in the unsaturated zone to a depth of 1.52 m. The mineral concentration profiles were determined by X-Ray diffraction (XRD). The XRD measurements were performed on sub-core samples collected in the monitoring well PLM3 down to a depth of 7.01 m. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.Update on 2024-05-28: Revised versions of the CSV data files (CO2_data_GCA_Stolze_et_al_2023.csv and XRD_data_GCA_Stolze_et_al_2023.csv) were made to apply ESS-DIVE's CSV reporting format guidelines. Updated versions of the File Level Metadata (v2_20240528_flmd.csv) and Data Dictionary (v2_20240528_dd.csv) files were updated to reflect the changes made to the CSV files.

54 ENVIRONMENTAL SCIENCES↗