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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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DOE OSTI2023

Large-scale physically accurate modelling of real proton exchange membrane fuel cell with deep learning

Proton exchange membrane fuel cells, consuming hydrogen and oxygen to generate clean electricity and water, suffer acute liquid water challenges. Accurate liquid water modelling is inherently challenging due to the multi-phase, multi-component, reactive dynamics within multi-scale, multi-layered porous media. In addition, currently inadequate imaging and modelling capabilities are limiting simulations to small areas (<1 mm 2 ) or simplified architectures. Herein, an advancement in water modelling is achieved using X-ray micro-computed tomography, deep learned super-resolution, multi-label segmentation, and direct multi-phase simulation. The resulting image is the most resolved domain (16 mm 2 with 700 nm voxel resolution) and the largest direct multi-phase flow simulation of a fuel cell. This generalisable approach unveils multi-scale water clustering and transport mechanisms over large dry and flooded areas in the gas diffusion layer and flow fields, paving the way for next generation proton exchange membrane fuel cells with optimised structures and wettabilities.

25 ENERGY STORAGE↗

DOE OSTI2025

Surrogate Modelling of 3rd Integer Resonant Extraction at Fermilab Delivery Ring

We present an ongoing work in which a surrogate model is being developed to reproduce the response dynamics of the third-integer resonant extraction process in the Delivery Ring (DR) at Fermilab. This effort is in pursuit of smoothly extracting circulating beam to the Mu2e Experiment s production target, wherein the goal is to extract a uniform slice of the circulating $1e12$ protons in the DR over 25,000 turns (43~ms). The DR contains 3 harmonic sextupoles which excite a third-integer resonance as well as three fast, tune-ramping quadrupole magnets which drive the horizontal tune towards the $29/3$ resonance. In our initial work the surrogate model trains on a semi-analytical simulation provided in the same format as live data. Using Reinforcement Learning (and other potential ML methods), the trained surrogate acts as the environment in which a simple ML control agent could learn to dynamically adjust the quadrupole ramp at 430 break points within the 43 microsecond spill window. The control agent will be hosted on a dedicated Arria 10 FPGA, introducing its own requirements on control agent architecture. In this work we report the accuracy and fidelity of surrogate models in comparison to the response dynamics of the physics simulator.

Narayanan, Aakaash [Fermilab] (ORCID:0000000157944↗

DOE OSTI2022

Multi-fidelity information fusion with concatenated neural networks

Recently, computational modeling has shifted towards the use of statistical inference, deep learning, and other data-driven modeling frameworks. Although this shift in modeling holds promise in many applications like design optimization and real-time control by lowering the computational burden, training deep learning models needs a huge amount of data. This big data is not always available for scientific problems and leads to poorly generalizable data-driven models. This gap can be furnished by leveraging information from physics-based models. Exploiting prior knowledge about the problem at hand, this study puts forth a physics-guided machine learning (PGML) approach to build more tailored, effective, and efficient surrogate models. For our analysis, without losing its generalizability and modularity, we focus on the development of predictive models for laminar and turbulent boundary layer flows. In particular, we combine the self-similarity solution and power-law velocity profile (low-fidelity models) with the noisy data obtained either from experiments or computational fluid dynamics simulations (high-fidelity models) through a concatenated neural network. We illustrate how the knowledge from these simplified models results in reducing uncertainties associated with deep learning models applied to boundary layer flow prediction problems. The proposed multi-fidelity information fusion framework produces physically consistent models that attempt to achieve better generalization than data-driven models obtained purely based on data. While we demonstrate our framework for a problem relevant to fluid mechanics, its workflow and principles can be adopted for many scientific problems where empirical, analytical, or simplified models are prevalent. In line with grand demands in novel PGML principles, this work builds a bridge between extensive physics-based theories and data-driven modeling paradigms and paves the way for using hybrid physics and machine learning modeling approaches for next-generation digital twin technologies.

42 ENGINEERING↗

DOE OSTI2022

Comprehensive compartmental model and calibration algorithm for the study of clinical implications of the population-level spread of COVID-19: a study protocol

The complex dynamics of the coronavirus disease 2019 (COVID-19) pandemic has made obtaining reliable long-term forecasts of the disease progression difficult. Simple mechanistic models with deterministic parameters are useful for short-term predictions but have ultimately been unsuccessful in extrapolating the trajectory of the pandemic because of unmodelled dynamics and the unrealistic level of certainty that is assumed in the predictions. We propose a 22-compartment epidemiological model that includes compartments not previously considered concurrently, to account for the effects of vaccination, asymptomatic individuals, inadequate access to hospital care, post-acute COVID-19 and recovery with long-term health complications. Additionally, new connections between compartments introduce new dynamics to the system and provide a framework to study the sensitivity of model outputs to several concurrent effects, including temporary immunity, vaccination rate and vaccine effectiveness. Subject to data availability for a given region, we discuss a means by which population demographics (age, comorbidity, socioeconomic status, sex and geographical location) and clinically relevant information (different variants, different vaccines) can be incorporated within the 22-compartment framework. Considering a probabilistic interpretation of the parameters allows the model's predictions to reflect the current state of uncertainty about the model parameters and model states. We propose the use of a sparse Bayesian learning algorithm for parameter calibration and model selection. This methodology considers a combination of prescribed parameter prior distributions for parameters that are known to be essential to the modelled dynamics and automatic relevance determination priors for parameters whose relevance is questionable. This is useful as it helps prevent overfitting the available epidemiological data when calibrating the parameters of the proposed model. Population-level administrative health data will serve as partial observations of the model states.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts

Ammonia (NH 3 ) is one of the most important industrial chemicals. The conventional NH 3 synthesis method-the Haber–Bosch process-converts atmospheric nitrogen (N 2 ) into NH 3 using H 2 with an iron (Fe) catalyst. However, this process requires high pressures (100–200 atm) and temperatures (700–800 K) near thermal equilibrium. Recently, Fe-based nanocatalysts have been reported to produce promising NH 3 yields under atmospheric pressures and temperature-modulated nonequilibrium conditions. Understanding the mechanism of nonequilibrium catalysis with programmed temperature variation could help to optimize this fully electrified and less energy-intensive process. Although reactive molecular dynamics (RMD) simulations can be a useful tool to model nonequilibrium catalytic processes, they require the development of accurate force fields (i.e., interatomic potentials). Here, we present a machine-learned (ML) force field within the Deep Potential MD (DPMD) framework, trained using periodic density functional theory (DFT) calculations, to model NH 3 synthesis on Fe catalysts with various surface adsorbates such as *N, *H, *N 2 , *H 2 , *NH, *NH 2 , and *NH 3 . Here, we generated the DFT data from static models of elementary reactions on the most stable (110) surface of body-centered cubic Fe, which then were augmented by data from constant number of particles–volume–temperature (NVT) DFT-MD trajectories at various temperatures. Finally, we utilized the fully optimized ML force field to investigate reaction dynamics at an Fe(110) surface at linearly increasing temperatures using NVT-DPMD simulations. Our simulations indicate that pulsed temperature ramping could prove favorable for NH3 synthesis. For example, we conducted ramping under multiple sets of conditions: (i) from 900 to 1200 K over periods of 0.1–0.3 ns for Fe surfaces precovered with N or NH along with H; and (ii) from 300 to 600 K over 0.1–0.3 ns for Fe surfaces precovered with NH 3 . While our simulations so far are limited to short time scales (very rapid heating), these observations shed light on the mechanism of the high NH 3 synthesis rate achieved in a novel temperature-modulated nonequilibrium catalytic reactor using pulsed heating and cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Efficient, Compact, and Smooth Variable Propulsion Motor (Final Report)

In this project, a new architecture of highly efficient hydraulic motor was developed for the propulsion of off-highway vehicles. The motor uses an adjustable linkage driving a cam to vary the displacement of the piston, resulting in a Variable Displacement Linkage Motor (VDLM). The motor uses low friction rolling element bearings to significantly reduce mechanical friction, especially in the demanding low-speed high-torque conditions experienced by off-highway vehicles. The VDLM has high torque capabilities for its size due to the radial piston packaging and use of a multi-lobe cam. A VDLM is very smooth due to the ability to tune the torque ripple through the design of the cam profile. The project was divided into three periods. During the first period, a dynamic model was constructed of the motor to predict the performance of the motor and the vehicle. During the second period, a single-cylinder learning prototype was designed, built, and tested to validate the models constructed in the first period. In the third period, a multi-cylinder prototype motor was optimized, designed, fabricated, and tested. The motor demonstrated excellent mechanical efficiency (above 92.5% across the range of displacements), but the experimentally measure volumetric efficiency was lower than expected due to higher leakage rates created by the poor tolerance control on the prototype. To validate the dynamic models developed in the first period and better understand design trade-offs. In the third period a multi-cylinder concept demonstration prototype will be designed, fabricated, and tested. The final prototype will be tested on a motor dynamometer and will be utilized in hardware-in-the-loop testing to demonstrate its efficiency and performance impacts on the overall drive train. The experimental results were used in a drive train simulation of a compact track loader operating through a drive cycle. Using the VDLM in a hydrostatic circuit yielded 17.1% reduction in fuel consumption and 36.5% reduction in a series hybrid transmission.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Visualizing the SEI formation between lithium metal and solid-state electrolyte

The solid electrolyte interphase (SEI) is regarded as the most important factor affecting the durability of lithium-metal anode in all-solid-state batteries (ASSBs). Despite its significance, the nucleation and growth mechanism of SEI is not yet well understood. Here, we elucidate the thermodynamics and kinetics governing SEI formation at the Li|β-Li 3 PS 4 interface at the atomic scale via thermodynamic phase equilibrium analysis and machine-learning-potential-assisted molecular dynamics (MD) simulations. An accurate moment tensor potential using the machine-learning method is developed for a reactive model of Li|β-Li 3 PS 4 . This potential enabled us to perform large-scale MD simulations with the model size expanded to the experimental dimensions (~40 nm) while maintaining the same level of accuracy as density functional theory calculations. The results reveal a four-stage evolution process at the Li|β-Li 3 PS 4 interface, namely (i) fast ion diffusion, (ii) nucleation, (iii) Li 2 S growth, and (iv) stabilization. Notably, we demonstrate that the SEI can be categorized into crystalline and amorphous regions. The simulated SEI thickness, structure, and composition closely match experimental findings, validating the accuracy of the MD simulations. We further disclose the significant impact of ion diffusion kinetic limitations on the phase formation and crystallization of interfacial products. Furthermore, we shed light on the detailed potential energy (PE) distribution of lithium along the direction perpendicular to the interface. Finally, this information is crucial for better understanding interfacial ion mobility.

25 ENERGY STORAGE↗

DOE OSTI2021

Characterization of Offshore Storage Resource Potential in the Central Planning Area of the Gulf of Mexico

This report contains a brief overview of the several studies that provide the basis for this work and details the reservoir characterization efforts that have been completed to date. Briefly, geological characterization data suggests that the deep-water reservoirs are the result of the interplay between turbidite depositional systems and salt tectonics. Project Partners have estimated the CO 2 storage capacity associated with saline reservoirs and that associated with CO 2 -Enhanced Oil Recovery (EOR) in the state waters of Louisiana. In addition, Project Partners have conducted a detailed analysis of CO 2 storage potential associated with CO 2 -EOR in the central planning area of the GOM. This work estimates that 3,140 million metric tonnes of CO 2 can be stored in optimal reservoirs of the shallow- and deep-water central GOM. A reduced order modeling and machine learning approach is introduced that will be used to evaluate CO 2 storage capacity and plume dynamics for down-selected, reservoir-specific, saline characterization. Last, a brief discussion establishes how the data presented in this report will support future work.

02 PETROLEUM↗

DOE OSTI2026

Continual Learning for Particle Accelerators

Particle accelerators operate under dynamically changing conditions, which often lead to data distribution drifts. These drifts pose significant challenges for Machine Learning (ML) models, which typically fail to maintain performance when faced with such non-stationary data. In particle accelerators, the primary sources of these data drifts include changes in accelerator settings and non-measured parameters such as machine degradation and environmental factors. Previous research has proposed conditional models to handle multiple beam configurations effectively; however, it is challenging to train the ML models on all possible configuration settings. Additionally, conditional models alone can not address performance degradation caused by drifts due to non-measured factors. These limitations contribute to a significant gap between ML development and its deployment in real-world operational settings. To bridge this gap, in this paper, we identify some of the key areas within particle accelerators where continual learning can help mitigate drift-induced performance degradation. In addition, we present a practical use case where a conditional Auto-Encoder model coupled with memory-based continual learning has been employed to demonstrate stable performance even when underlying data drifts.

Schram, Malachi [Thomas Jefferson National Acceler↗

NASA NTRS2016

IN11B-1621: Quantifying How Climate Affects Vegetation in the Amazon Rainforest

Amazon droughts in 2005 and 2010 have raised serious concern about the future of the rainforest. Amazon forests are crucial because of their role as the largest carbon sink in the world which would effect the global warming phenomena with decreased photosynthesis activity. Especially, after a decline in plant growth in 1.68 million km2 forest area during the once-in-a-century severe drought in 2010, it is of primary importance to understand the relationship between different climatic variables and vegetation. In an earlier study, we have shown that non-linear models are better at capturing the relation dynamics of vegetation and climate variables such as temperature and precipitation, compared to linear models. In this research, we learn precise models between vegetation and climatic variables (temperature, precipitation) for normal conditions in the Amazon region using genetic programming based symbolic regression. This is done by removing high elevation and drought affected areas and also considering the slope of the region as one of the important factors while building the model. The model learned reveals new and interesting ways historical and current climate variables affect the vegetation at any location. MAIAC data has been used as a vegetation surrogate in our study. For temperature and precipitation, we have used TRMM and MODIS Land Surface Temperature data sets while learning the non-linear regression model. However, to generalize the model to make it independent of the data source, we perform transfer learning where we regress a regularized least squares to learn the parameters of the non-linear model using other data sources such as the precipitation and temperature from the Climatic Research Center (CRU). This new model is very similar in structure and performance compared to the original learned model and verifies the same claims about the nature of dependency between these climate variables and the vegetation in the Amazon region. As a result of this study, we are able to learn, for the very first time how exactly different climate factors influence vegetation at any location in the Amazon rainforests, independent of the specific sources from which the data has been obtained.

global warming↗

NASA NTRSDate not supplied

Fast Assessment of Metal Performance through Dislocation Physics and Machine Learning

The microstructure of metals is key to their mechanical properties. The types, density, composition and morphology of crystal defects all have pronounced impact on the properties. Changes to the microstructure occurring during processing and use can be very striking. The emerging technology additive manufacturing (AM) has the potential to improve performance by allowing optimized designs, but the process and environments can lead to unusual microscale features whose properties must be understood and characterized to enable higher technological readiness levels and application. Experimentally, an extensive evaluation of mechanical properties of 3D printed metals is a challenge, and anomalous effects related to the AM process add complexity. We present a new machine learning (ML) model predicting mechanical response based on dislocation mediated plasticity simulations. A large set of 3D discrete dislocation dynamics simulations with wide ranges of loading conditions is transformed to preprocessed data ready for training with the ML model. The trained model can predict the mechanical response of Mo30W for a given microstructure evolution, providing key information essential for optimization of AM processing.

Jaehyun Cho↗

NASA NTRSDate not supplied

Exploring the Low-Thrust Transfer Design Space in an Ephemeris Model via Multi-Objective Reinforcement Learning

Multi-Reward Proximal Policy Optimization (MRPPO) is a multi-objective reinforcement learning algorithm used to train multiple policies to uncover solutions within a multi-objective solution space. MRPPO is used in this paper to train policies to construct low-thrust transfers for a SmallSat from the vicinity of !2 to an !5 short period orbit in the Sun-Earth-Moon system. First, the policies are trained in this scenario in the circular restricted three-body problem. This information is used to initialize the policies before training in a higher-fidelity ephemeris model; a process known as transfer learning. The recovered segments of the solution space will be compared to fundamental dynamical structures to both examine the results of MRPPO in this complex design scenario and explore the effectiveness of transfer learning.

Christopher J Sullivan↗

NASA NTRSDate not supplied

Exploring the Low-Thrust Transfer Design Space in an Ephemeris Model via Multi-Objective Reinforcement Learning

Multi-Reward Proximal Policy Optimization (MRPPO) is a multi-objective reinforcement learning algorithm used to train multiple policies to uncover solutions within a multi-objective solution space. MRPPO is used in this paper to train policies to construct low-thrust transfers for a SmallSat from the vicinity of L2 to an L5 short period orbit in the Sun-Earth-Moon system. First, the policies are trained in this scenario in the circular restricted three-body problem. This information is used to initialize the policies before training in a higher-fidelity ephemeris model; a process known as transfer learning. The recovered segments of the solution space will be compared to fundamental dynamical structures to both examine the results of MRPPO in this complex design scenario and explore the effectiveness of transfer learning.

Christopher J. Sullivan↗

NASA NTRSDate not supplied

Fast Assessment of Metal Performance through Dislocation Physics and Machine Learning

Jaehyun Cho↗

NASA NTRS2022

Exploring the Low-Thrust Transfer Design Space in an Ephemeris Model via Multi-Objective Reinforcement Learning

Multi-Reward Proximal Policy Optimization (MRPPO) is a multi-objective reinforcement learning algorithm used to train multiple policies to uncover solutions within a multi-objective solution space. MRPPO is used in this paper to train policies to construct low-thrust transfers for a SmallSat from the vicinity of 𝐿2 to an 𝐿5 short period orbit in the Sun-Earth-Moon system. First, the policies are trained in this scenario in the circular restricted three-body problem. This information is used to initialize the policies before training in a higher-fidelity ephemeris model; a process known as transfer learning. The recovered segments of the solution space will be compared to fundamental dynamical structures to both examine the results of MRPPO in this complex design scenario and explore the effectiveness of transfer learning.

Mashiku, Alinda K.↗

DOE OSTI2026

Continual Learning for Particle Accelerators

Rajput, Kishansingh [Thomas Jefferson National Acc↗

NASA NTRSDate not supplied

Predicting Melt Properties Using Atomistic Simulations With A Highly Accurate Physically Informed Neural Network Interatomic Potential

The use of a recently developed machine learning (ML) interatomic potential for molecular dynamics simulations of aluminum melt properties will be presented. Such properties are critical for process modeling in additive manufacturing, including the melt pool size, solidification, and formation of solidification microstructures. Direct first-principles modeling of these processes is computationally prohibitive whereas simulations employing ML potentials combine the high accuracy of quantum-mechanical methods with high computational speeds. The physically-informed neural network (PINN) method used herein, integrates a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. PINN potentials can accurately reproduce many properties of aluminum in both crystalline-solid and liquid phases. We examine the accuracy of a PINN Al potential in predicting the density, self-diffusivity, viscosity, and the tension of the liquid surface and liquid-solid interfaces. Comparison with experimental data and ab initio molecular dynamics calculations shows very good agreement for all properties tested.

molecular dynamics↗

DOE OSTI2024

Deep learning-enabled probing of irradiation-induced defects in time-series micrographs

Modeling time-series data with convolutional neural networks (CNNs) requires building a model to learn in batches as opposed to training sequentially. Coupling CNNs with in situ or operando techniques opens the possibility of accurately segmenting dynamic reactions and mass transport phenomena to understand how materials behave under the conditions in which they are used. In this article, in situ ion irradiation transmission electron microscopy (TEM) images are used as inputs into the CNN to assess the defect generation rate, defect cluster density, and saturation of defects. We then use the output segmentation maps to correlate with conventional TEM micrographs to assess the model’s ability to detail nanoscale interactions. Next, we discuss the implications of preprocessing and hyperparameters on model variability, accuracy when expanded to other datasets, and the role of regularization when controlling model variance. Ultimately, we eliminate human bias when extrapolating physical metrics, speed up analysis time, decouple reactions that happen at 100 ms intervals, and deploy models that are both accurate and transferable to similar experiments.

Burns, Kory (ORCID:0000000158019909)↗