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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

7th World Congress on Integrated Computational Materials Engineering (ICME 2023) (Final Technical Report)

Integrated Computational Materials Engineering (ICME) has received international attention due to its potential to shorten product development time, while lowering cost and improving design and manufacturing outcomes. ICME is an approach to designing materials solutions for specific applications that use computer modeling programs to predict the behavior of materials and integrate this information into the overall materials, processing, and manufacturing design cycle. The 7th World Congress on Integrated Computational Materials Engineering (ICME 2023) was held in Orlando, Florida from May 21–25, 2023 with the goal to convene stakeholders from across all areas of modeling and simulation, experimental specialization, and design, as well as from across academia, government, and industry, to address ICME tools and techniques and their integration, as well as to examine their application in engineering. This atmosphere facilitated rich interactions between the experimentalists, modelers, and computational and design, from academia, government, and industry, to discuss ICME tools and techniques and their application in engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Induced microearthquakes predict permeability creation in the brittle crust

Predicting the evolution of permeability accurately during stimulation at the reservoir scale and at the resolution of individual fractures is essential to characterize the fluid transport and the reactive/heat-transfer characteristics of reservoirs where stress exerts significant control. Here, we develop a hybrid machine learning (ML) model to visualize in situ permeability evolution for an intermediate-scale (~10 m) hydraulic stimulation experiment. This model includes an ML model that was trained using the well history of flow rate and wellhead pressure and MEQ data from the first three stimulation episodes to predict average permeability from the statistical features of the MEQs alone for later episodes. Moreover, a physics-inspired model is integrated to estimate in situ fracture permeability spatially. This method relates fracture permeability to fracture dilation and scales dilation to the equivalent MEQ magnitude, according to laboratory observations. The seismic data are then applied to define incremental changes in permeability in both space and time. Our results confirm the excellent agreement between the ground truth and model-predicted permeability evolution. The resulting permeability map defines and quantifies flow paths in the reservoir with the averaged permeability comparing favorably with the ground truth of permeability.

induced seismicity↗
DOE OSTI2022

Special Issue: Geostatistics and Machine Learning

Abstract Recent years have seen a steady growth in the number of papers that apply machine learning methods to problems in the earth sciences. Although they have different origins, machine learning and geostatistics share concepts and methods. For example, the kriging formalism can be cast in the machine learning framework of Gaussian process regression. Machine learning, with its focus on algorithms and ability to seek, identify, and exploit hidden structures in big data sets, is providing new tools for exploration and prediction in the earth sciences. Geostatistics, on the other hand, offers interpretable models of spatial (and spatiotemporal) dependence. This special issue on Geostatistics and Machine Learning aims to investigate applications of machine learning methods as well as hybrid approaches combining machine learning and geostatistics which advance our understanding and predictive ability of spatial processes.

58 GEOSCIENCES↗
DOE OSTI2025

Machine Learning-Driven Conservative-to-Primitive Conversion in Hybrid Piecewise Polytropic and Tabulated Equations of State

We present a novel machine learning (ML)-based method to accelerate conservative-to-primitive inversion, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding techniques are computationally expensive, particularly for large-scale relativistic hydrodynamics simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch (2.0+) and optimized for GPU inference using NVIDIA TensorRT (8.4.1), achieving significant speedups with minimal accuracy loss. The NNC2PS model achieves 𝐿 1 and 𝐿 ∞ errors of 4.54 × 10 −7 and 3.44 × 10−6, respectively, while the NNC2PL model exhibits even lower error values. TensorRT optimization with mixed-precision deployment substantially accelerates performance compared to traditional root-finding methods. Specifically, the mixed-precision TensorRT engine for NNC2PS achieves inference speeds approximately 400 times faster than a traditional single-threaded CPU implementation for a dataset size of 1,000,000 points. Ideal parallelization across an entire compute node in the Delta supercomputer (dual AMD 64-core 2.45 GHz Milan processors and 8 NVIDIA A100 GPUs with 40 GB HBM2 RAM and NVLink) predicts a 25-fold speedup for TensorRT over an optimally parallelized numerical method when processing 8 million data points. Moreover, the ML method exhibits sub-linear scaling with increasing dataset sizes. We release the scientific software developed, enabling further validation and extension of our findings. By exploiting the underlying symmetries within the equation of state, these findings highlight the potential of ML, combined with GPU optimization and model quantization, to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations.

conservative-to-primitive conversion↗
DOE OSTI2023

Wind Resource Data for Southeast Asia Using a Hybrid Numerical Weather Prediction with Machine Learning Super Resolution Approach

In this work we develop and present a machine learning based downscaling approach using generative adversarial networks (GANs). GANs learn to distinguish the relationships between low-resolution and high-resolution simulations and generate accurate high-resolution output from low-resolution input (Stengel, Glaws, Hettinger, & King, 2020). Low-resolution numerical weather prediction (NWP) simulations at 9-km spatial and 60-minute temporal resolution were executed over Southeast Asia to provide input to the GANs model. GANs for wind, temperature, and pressure were trained on coarsened WIND Toolkit data with a diverse sampling of terrain and meteorological conditions. After training, the NWP simulations over Southeast Asia were enhanced by 3x along each horizontal spatial dimension and 4x along the temporal dimension. This novel downscaling approach generated 15-year high-resolution wind, temperature, and pressure data from January 2007 through December 2021 at multiple hub heights over Southeast Asia at 3-km spatial and 15-minute temporal resolution with a 16x reduction in compute time over standard dynamical downscaling.

17 WIND ENERGY↗
DOE OSTI2023

Hybrid physics-based and machine learning tools for materials assessment

In this work, we develop novel physics-based and machine learning computational techniques to predict fundamental properties of metallic systems that affect radiation damage behavior in reactor structural materials. Oftentimes, atomistic predictions of engineering alloys simplify chemical compositions to a single element to reduce computational cost and complexity, introducing large sources of uncertainty and potentially missing important behavior. In addition, engineering alloys such as SS 316 are particularly challenging to simulate with first principles methods because of the additional degrees of freedom introduced by magnetic natures of the constituent elements, and very little data of this type exists within the literature. These novel methods aim to improve the qualitative prediction of radiation damage in engineering alloys by more accurately simulating their compositions, both by accelerating the computations and by developing novel analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

A deep learning-based battery sizing optimization tool for hybridizing generation plants

Hybrid generation and energy storage systems offer the ability to increase flexibility of the combined asset. This flexibility can be used to increase provision of services already provided by the generation asset, such as timing sale of electricity to the energy market during high price periods, and also enable provision of additional services, such as ancillary services or contribute to resource adequacy. From a generation asset owner perspective, the decision to hybridize includes selecting an energy storage system that, among other factors, maximizes financial performance of the energy storage investment. Yet, existing tools to optimize energy storage sizing are either too rudimentary (i.e., based on “rules of thumb”) or too complex to implement (i.e., require specialized engineering and software knowledge and a high-performance computer to run). This work presents a novel deep learning-based battery sizing optimization tool that is designed to help generation asset owners easily assess preliminary sizing considerations for potential battery investments to hybridize their generation facility. The tool uses deep learning to predict revenue over a broad search space of potential battery sizes, estimates capital and operating costs (including accounting for battery degradation), and computes financial performance of each potential battery system investment, recommending a system with maximum financial performance. The tool is tested and validated for hydropower assets. Finally, this tool will help a greater cross-section of industry consider investments in battery systems, increasing their revenue and helping them compete in rapidly evolving electrify markets.

13 HYDRO ENERGY↗
DOE OSTI2026

A hybrid CNN-LSTM surrogate model for hyper-resolution spatiotemporal flood forecasting in Norfolk, Virginia

Study region: Norfolk, Virginia, United States Study focus: Accurate and timely flood forecasting is essential for enhancing resilience in coastal urban areas in the context of increasing frequency and intensity of rainfall, sea level rise and urbanization. This study presents a hybrid deep learning-based surrogate model that integrates Convolutional Neural Networks (CNN) and Long Short-Term Memory (LSTM) networks to enable real-time spatiotemporal flood forecasting. The model leverages CNN to capture spatial features from inputs such as elevation and Topographic Wetness Index (TWI), while LSTM processes time-series inputs of rainfall and tide data to capture temporal features. New hydrologic insights for the region: The hybrid CNN-LSTM model was trained using the physics-based hydrodynamic model simulations obtained from the Two-dimensional Unsteady FLOW (TUFLOW) model for Norfolk, Virginia, and achieved high predictive accuracy across diverse flood-prone areas. The reduced computational time from four to six hours using TUFLOW to 3.2 min per event using CNN-LSTM enables rapid flood inundation mapping and early warning applications. The model effectively captured both spatial flood extents and their temporal evolution across different flooding scenarios, providing forecasts at a 2.5-m spatial resolution and 15-min temporal resolution and a one-hour-ahead prediction horizon. While challenges remain in terms of transferability to new regions and real-time data assimilation, this approach demonstrates strong potential for supporting operational flood risk management in coastal urban environments.

Coastal urban flooding↗
DOE OSTI2023

Engineering of increased L-Threonine production in bacteria by combinatorial cloning and machine learning

The goal of this study is to develop a general strategy for bacterial engineering using an integrated synthetic biology and machine learning (ML) approach. This strategy was developed in the context of increasing L-threonine production in Escherichia coli ATCC 21277. A set of 16 genes was initially selected based on metabolic pathway relevance to threonine biosynthesis and used for combinatorial cloning to construct a set of 385 strains to generate training data (i.e., a range of L-threonine titers linked to each of the specific gene combinations). Hybrid (regression/classification) deep learning (DL) models were developed and used to predict additional gene combinations in subsequent rounds of combinatorial cloning for increased L-threonine production based on the training data. As a result, E. coli strains built after just three rounds of iterative combinatorial cloning and model prediction generated higher L-threonine titers (from 2.7 g/L to 8.4 g/L) than those of patented L-threonine strains being used as controls (4-5 g/L). Interesting combinations of genes in L-threonine production included deletions of the tdh, metL, dapA, and dhaM genes as well as overexpression of the pntAB, ppc, and aspC genes. Mechanistic analysis of the metabolic system constraints for the best performing constructs offers ways to improve the models by adjusting weights for specific gene combinations. Graph theory analysis of pairwise gene modifications and corresponding levels of L-threonine production also suggests additional rules that can be incorporated into future ML models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

An Intelligent System for Automatic Selection of DC-DC Converter Topology with Optimal Design

In this paper, we present an intelligent system that has the capabilities of automatically selecting topology classes and optimizing circuit parameters of DC-DC power converters for a given design specification. The system, Machine-Learning-enhanced Automated Circuit Configuration and Evaluation of Power Converters (ML-ACCEPT), uses a hybrid of machine learning technologies, decision tree inference, reinforcement learning and deep neural networks. The system gives high accurate recommendations of design topology classes and computationally efficient results in optimizing power efficiencies in power converter design.

Xue, Lincoln↗
DOE OSTI2023

Quantum simulations in effective model spaces: Hamiltonian-learning variational quantum eigensolver using digital quantum computers and application to the Lipkin-Meshkov-Glick model

Quantum simulations offer the potential to predict the structure and dynamics of nuclear many-body systems that are beyond the capabilities of classical computing. Generally, preparing the ground state of strongly-interacting many-body systems relevant to nuclear physics is however inefficient, even using ideal quantum computers. In addition, currently available NISQ-era quantum devices possess modest numbers of qubits, limiting the size of quantum many-body systems that can be simulated. In this context, a reformulation of the quantum many-body problems using truncated model spaces and Hamiltonians is desirable to make them more amenable to near-term quantum computers. The importance of symmetries in low-energy theories, including effective field theories (EFTs), lattice quantum chromodynamics (QCD), and effective model spaces for nuclear systems, in particular their interplay with the reduction of active Hilbert spaces, is well known. Lesser known is the fact that the non-commutivity of some symmetries and truncations of the model space can be profitably combined with variational calculations to rearrange the entanglement into localized structures and enable more efficient simulations. Here, the goal of the present study is to explore and utilize the non-commutivity of symmetries and model-space truncations of quantum many-body systems important to nuclear physics, particularly in combination with variational algorithms for quantum simulations and effective Hamiltonian learning. We introduce an iterative hybrid classical-quantum algorithm, Hamiltonian learning variational quantum eigensolver (HL-VQE), that simultaneously optimizes an effective Hamiltonian, thereby rearranging entanglement into the effective model space, and the associated ground-state wavefunction. Quantum simulations, using classical computers and IBM's superconducting-qubit quantum computers, are performed to demonstrate the HL-VQE algorithm, in the context of the Lipkin-Meshkov-Glick (LMG) model of interacting fermions, where the Hamiltonian transformation corresponds to an orbital rotation. We use a mapping where the number of qubits scales with the $\log$ of the size of the effective model space, rather than the particle number. HL-VQE is found to provide an exponential improvement in LMG-model calculations of the ground-state energy and wavefunction, compared to naive truncations without Hamiltonian learning, throughout a significant fraction of the Hilbert space. In the context of EFT, this corresponds to counterterms scaling exponentially with the cut-off as opposed to power law. Implementations on IBM's QExperience quantum computers and simulators for 1- and 2-qubit effective model spaces are shown to provide accurate and precise results, reproducing classical predictions. For a range of parameters defining the LMG model, the HL-VQE algorithm is found to have better scaling of quantum resources requirements than previously explored algorithms. In particular, the HL-VQE scales efficiently over a large fraction of the model space, in contrast to VQE alone. This work constitutes a step in the development of entanglement-driven quantum algorithms for descriptions of nuclear many-body systems. This, in part, leverages the potential of noisy intermediate-scale quantum (NISQ) devices. The exponential scaling of counterterms observed in this study suggests the possibility of more general applicability to other non-perturbative EFTs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Physically regularized machine learning emulators of aerosol activation

Abstract. The activation of aerosol into cloud droplets is an important step in the formation of clouds and strongly influences the radiative budget of the Earth. Explicitly simulating aerosol activation in Earth system models is challenging due to the computational complexity required to resolve the necessary chemical and physical processes and their interactions. As such, various parameterizations have been developed to approximate these details at reduced computational cost and accuracy. Here, we explore how machine learning emulators can be used to bridge this gap in computational cost and parameterization accuracy. We evaluate a set of emulators of a detailed cloud parcel model using physically regularized machine learning regression techniques. We find that the emulators can reproduce the parcel model at higher accuracy than many existing parameterizations. Furthermore, physical regularization tends to improve emulator accuracy, most significantly when emulating very low activation fractions. This work demonstrates the value of physical constraints in machine learning model development and enables the implementation of improved hybrid physical and machine learning models of aerosol activation into next-generation Earth system models.

58 GEOSCIENCES↗
DOE OSTI2024

Anticipating Optical Availability in Hybrid RF/FSO Links Using RF Beacons and Deep Learning

Radiofrequency (RF) communications offer reliable but low data rates and energy-inefficient satellite links, while free-space optical (FSO) promises high bandwidth but struggles with disturbances imposed by atmospheric effects. A hybrid RF/FSO architecture aims to achieve optimal reliability along with high data rates for space communications. Accurate prediction of dynamic ground-to-satellite FSO link availability is critical for routing decisions in low-earth orbit constellations. In this paper, we propose a system leveraging ubiquitous RF links to proactively forecast FSO link degradation prior to signal drops below threshold levels. This enables pre-calculation of rerouting to maximally maintain high data rate FSO links throughout the duration of weather effects. We implement a supervised learning model to anticipate FSO attenuation based on the analysis of RF patterns. Through the simulation of a dense lower earth orbit (LEO) satellite constellation, we demonstrate the efficacy of our approach in a simulated satellite network, highlighting the balance between predictive accuracy and prediction duration. An emulated cloud attenuation model is proposed to provide insight into the temporal profiles of RF signals and their correlation to FSO channel dynamics. Our investigation sheds light on the trade-offs between prediction horizon and accuracy arising from RF beacon numbers and proximity.

FSO availability↗
DOE OSTI2022

Towards fast and accurate predictions of radio frequency power deposition and current profile via data-driven modelling: applications to lower hybrid current drive

Three machine learning techniques (multilayer perceptron, random forest and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. A single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time to complete, which is acceptable for many purposes, but too slow for integrated modelling and real-time control applications. The machine learning models use a database of more than 16 000 GENRAY/CQL3D simulations for training, validation and testing. Latin hypercube sampling methods ensure that the database covers the range of nine input parameters ( $n_{e0}$ , $T_{e0}$ , $I_p$ , $B_t$ , $R_0$ , $n_{\|}$ , $Z_{{\rm eff}}$ , $V_{{\rm loop}}$ and $P_{{\rm LHCD}}$ ) with sufficient density in all regions of parameter space. The surrogate models reduce the inference time from minutes to $\sim$ ms with high accuracy across the input parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Accelerating Ab Initio Simulation via Nested Monte Carlo and Machine Learned Reference Potentials

As a corollary of the rapid advances in computing, ab initio simulation is playing an increasingly important role in modeling materials at the atomic scale. Two strategies are possible, ab initio Monte Carlo (AIMC) and molecular dynamics (AIMD) simulation. The former benefits from exact sampling from the correct thermodynamic distribution, while the latter is typically more efficient with its collective all-atom coordinate updates. In this study, using a relatively simple test model comprised of helium and argon, we show that AIMC can be brought up to, and even above, the performance levels of AIMD via a hybrid nested sampling/machine learning (ML) strategy. Here, ML provides an accurate classical reference potential (up to three-body explicit interactions) that can pilot long collective Monte Carlo moves that are accepted or rejected in toto à la nested Monte Carlo (NMC); this is in contrast to the single move nature of a naive implementation. Our proposed method only requires a small up front expense from evaluating the ab initio energies and forces of (100) random configurations for training. Importantly, our method does not totally rely on the trained, assuredly imperfect, interaction. We show that high performance and exact sampling at the desired level of theory can be realized even when the trained interaction has appreciable differences from the ab initio potential. Remarkably, at the highest levels of performance realized via our approach, a pair of statistically uncorrelated atomic configurations can be generated with (1) ab initio calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Predicting receptor-ligand pairing preferences in plant-microbe interfaces via molecular dynamics and machine learning

Microbiome assembly, structure, and dynamics significantly influence plant health. Secreted microbial signaling molecules initiate and mediate symbiosis by binding to structurally compatible plant receptors. For example, lipo-chitooligosaccharides (LCOs), produced by nitrogen-fixing rhizobial bacteria and various fungi, are recognized by plant lysin motif receptor-like kinases (LysM-RLKs), which activate the common symbiotic pathway. Accurately predicting these molecular interactions could reveal complementary signatures underlying the initial stages of endosymbiosis. Despite the breakthrough in protein-ligand structure prediction with deep learning-based tools, such as AlphaFold3, the large size and highly flexible nature of signaling compounds like LCOs present major challenges for detailed structural characterization and binding-affinity prediction. Typical structure-/physics-based methods of ligand virtual screening are designed for small, drug-like molecules, often rely on high-resolution, experimentally determined structures of the protein receptors, and rarely achieve sufficient sampling to obtain converged thermodynamic quantities with large ligands. In this study, we developed a hybrid molecular dynamics/machine learning (MD/ML) approach capable of predicting binding affinity rankings with high accuracy in systems involving large, flexible ligands, despite limited experimental structural information. Using coarse initial structural models, the predictions using the MD/ML workflow achieved strong alignment with experimental trends, particularly in the top-affinity tier for four legume LysM-RLKs (LYR3) binding to LCOs and a chitooligosaccharide. Furthermore, the MD-based conformation selection protocol provided critical structural insights into substrate specificity and binding mechanisms. This study demonstrates a powerful method to screen for challenging cognate ligand-receptors and advance our understanding of the molecular basis of microbial colonization in plants.

Lipo-chitooligosaccharides↗