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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Geodetic Evidence for Distributed Shear Below the Brittle Crust of the Walker Lane, Western United States

Abstract Models of active deformation of the Earth's crust are predominantly represented with dislocations having a downdip continuation into the lower crust, where the fault slips continuously. This model predicts surface strain accumulation concentrated near the fault during the interseismic period. In an alternative model, faults do not extend beneath the elastic portion of the crust and are accompanied by a wide zone of distributed shear underneath, predicting a more constant strain rate lacking concentrations at the faults. We use high‐precision GPS data collected across the northern and central Walker Lane, USA— a region of complex faulting near the western edge of the Basin and Range Province to evaluate which model is appropriate. Despite the existence of dense continuous and semi‐continuous geodetic networks that have been surveyed for ∼20 years, the horizontal velocities reveal no evidence of localized strain accumulation across the fault surface expressions. Instead, deformation within the Walker Lane is uniformly linear, suggesting that the surface deformation reflects distributed shear within the ductile crust rather than focused deformation at faults. This suggests no downdip extension of the faults below the seismogenic layer. The shear zone is 172 ± 6 km wide in the northernmost Walker Lane narrowing to 116 ± 4 km in the central Walker Lane. The total velocity budget across the shear zone is 7.2 ± 0.1 mm/yr in the north, increasing to 10.1 ± 0.1 mm/yr in the central Walker Lane. We conclude that assuming the presence of lower crustal dislocations when estimating geodetic faults slip rates may be inappropriate.

Geochemistry & Geophysics↗
DOE OSTI2024

Membrane-based Carbon Capture Process Optimization using CFD Modeling

Carbon capture is a promising option to mitigate CO2 emissions from existing coal-fired power plants, cement and steel industries, and petrochemical complexes. Among the available technologies, membrane-based carbon capture presents the lowest energy consumption, operating costs, and carbon footprint. In addition, membrane processes have important operational flexibility and response times. On the other hand, the major challenges to widespread application of this technology are related to reducing capital costs and improving membrane stability and durability. To upscale the technology into stacked flat sheet configurations, high fidelity computational fluid dynamics (CFD) that describes the separation process accurately are required. High fidelity simulations have been shown to be effective in studying the complex transport phenomena in membrane systems. In addition, obtaining high CO2 recovery percentages and product purity re-quires a multi-stage membrane process, where the optimal network configuration of the mem-brane modules must be studied in a systematic way. In order to address the design problem at process scale, we formulate a superstructure for the membrane-based carbon capture, including up to three separation stages. In the formulation of the optimization problem, we include reduced models, based on rigorous CFD simulations of the membrane modules.

Pedrozo, Hector A.↗
DOE OSTI2024

Decode the Workload: Training Deep Learning Models for Efficient Compute Cluster Representation

Monitoring the status of a high throughput computing cluster running computationally intensive production jobs is a crucial yet challenging system administration task due to the complexity of such systems. To this end, we train autoencoders using the Linux kernel CPU metrics of the cluster. Additionally, we explore assisting these models with graph neural networks to share information across threads within a compute node. The models are compared in terms of their ability to: 1) Produce a compressed latent representation that captures the salient features of the input, 2) Detect anomalous activity, and 3) Make distinction between different kinds of jobs run at Jefferson Lab. The goal is to have a robust encoder whose compressed embeddings are used for several downstream tasks. We extend this study further by deploying these models in a human-in-the-loop production-based setting for the anomaly detection task and discuss the associated implementation aspects such as continual learning and the criterion to generate alarms. This study represents a first step in the endeavor towards building self-supervised large-scale foundation models for computing centers.

Mohammed, Ahmed↗
DOE OSTI2025

Control of Energy Transport and Transduction in Photosynthetic Down-Conversion (Final Technical Report)

The research conducted under this contract focused on three areas related to control of energy transport and transduction in natural and synthetic light harvesting systems: (1) experimental and theoretical studies exploring the use of ultrafast laser pulse shaping to manipulate the initially excited states of multi-chromophore biological light harvesting networks and influence the early time energy transfer and electronic and vibrational relaxation pathways, (2) fundamental theoretical developments aimed at computing and analyzing the dynamics of excitations of complex heterogeneous environments and nano structures, and (3) joint experimental and theoretical design studies of artificial light harvesting materials exploring the influence of incorporating different types of organic layers in low dimensional lead halide perovskite materials on their hot carrier relaxation dynamics, and theoretical studies of the design of nano structured light harvesting antenna systems. These research projects supported the training of three theoretical and computational graduate students, one experimental graduate student, and one experimental post-doctoral researcher. The research has been published in seven peer reviewed papers and presented at several international meetings and workshops.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Efficient mapping between void shapes and stress fields using Deep Convolutional Neural Networks with sparse data

Establishing fast and accurate structure-to-property relationships is an important component in the design and discovery of advanced materials. Physics-based simulation models like the finite element method (FEM) are often used to predict deformation, stress, and strain fields as a function of material microstructure in material and structural systems. Such models may be computationally expensive and time intensive if the underlying physics of the system is complex. This limits their application to solve inverse design problems and identify structures that maximize performance. In such scenarios, surrogate models are employed to make the forward mapping computationally efficient to evaluate. However, the high dimensionality of the input microstructure and the output field of interest often renders such surrogate models inefficient, especially when dealing with sparse data. Deep convolutional neural network (CNN) based surrogate models have shown great promise in handling such high-dimensional problems. In this paper, a single ellipsoidal void structure under a uniaxial tensile load represented by a linear elastic, high-dimensional and expensive-to-query, FEM model. We consider two deep CNN architectures, a modified convolutional autoencoder framework with a fully connected bottleneck and a UNet CNN, and compare their accuracy in predicting the von Mises stress field for any given input void shape in the FEM model. Additionally, a sensitivity analysis study is performed using the two approaches, where the variation in the prediction accuracy on unseen test data is studied through numerical experiments by varying the number of training samples from 20 to 100.

surrogate modeling; convolutional neural networks;↗
DOE OSTI2025

DancePartner: Python Package to Mine Multiomics Relationship Networks from Literature and Databases

A goal of multi-omics experiments is to understand how mechanistic molecular biology is altered between conditions, typically a control group and experimental groups. Oftentimes this involves studying changes in biomolecule relationships (e.g. interactions, metabolic relationships) of several types of biomolecules (e.g. proteins, lipids, metabolites). Though several databases contain relationships between biomolecules, understudied species may have little to no relationship information in databases and thus must be mined from literature. There are several challenges to literature mining, including automated full-text extraction, duplicate biomolecule term collapsing, and implementing complex machine learning tools. To make relationship extraction more accessible to the community, a python package called DancePartner was developed to allow for the extraction of relationships from literature and databases, with functions to map biomolecule synonyms to standardized identifiers and visualize and characterize the resulting multi-omics network. Here, in this study, an example dataset involving Caenorhabditis elegans is presented, where relationships are mined from 1443 publications using DancePartner. These relationships are combined with relationships from KEGG, WikiPathways, UniProt, and LipidMaps, and visualized.

BERT↗
DOE OSTI2025

SIDDA: SInkhorn Dynamic Domain Adaptation

Modern neural networks (NNs) often do not generalize well in the presence of a "covariate shift"; that is, in situations where the training and test data distributions differ, but the conditional distribution of classification labels remains unchanged. In such cases, NN generalization can be reduced to a problem of learning more domain-invariant features. Domain adaptation (DA) methods include a range of techniques aimed at achieving this; however, these methods have struggled with the need for extensive hyperparameter tuning, which then incurs significant computational costs. In this work, we introduce SIDDA, an out-of-the-box DA training algorithm built upon the Sinkhorn divergence, that can achieve effective domain alignment with minimal hyperparameter tuning and computational overhead. We demonstrate the efficacy of our method on multiple simulated and real datasets of varying complexity, including simple shapes, handwritten digits, and real astronomical observations. SIDDA is compatible with a variety of NN architectures, and it works particularly well in improving classification accuracy and model calibration when paired with equivariant neural networks (ENNs). We find that SIDDA enhances the generalization capabilities of NNs, achieving up to a ≈40% improvement in classification accuracy on unlabeled target data. We also study the efficacy of DA on ENNs with respect to the varying group orders of the dihedral group DN, and find that the model performance improves as the degree of equivariance increases. Finally, we find that SIDDA enhances model calibration on both source and target data--achieving over an order of magnitude improvement in the ECE and Brier score. SIDDA's versatility, combined with its automated approach to domain alignment, has the potential to advance multi-dataset studies by enabling the development of highly generalizable models.

Pandya, Sneh [Northeastern U.]↗
DOE OSTI2024

CryoTRANS: predicting high-resolution maps of rare conformations from self-supervised trajectories in cryo-EM

Cryogenic electron microscopy (cryo-EM) has revolutionized structural biology, enabling efficient determination of structures at near-atomic resolutions. However, a common challenge arises from the severe imbalance among various conformations of vitrified particles, leading to low-resolution reconstructions in rare conformations due to a lack of particle images in these quasi-stable states. We introduce CryoTRANS, a method that predicts high-resolution maps of rare conformations by constructing a self-supervised pseudo-trajectory between density maps of varying resolutions. This trajectory is represented by an ordinary differential equation parameterized by a deep neural network, ensuring retention of detailed structures from high-resolution density maps. By leveraging a single high-resolution density map, CryoTRANS significantly improves the reconstruction of rare conformations and has been validated on four real-world datasets: alpha-2-macroglobulin, actin-binding protein complexes, SARS-CoV-2 spike glycoprotein, and the 70S ribosome. CryoTRANS can also predict high-resolution structures in cryogenic electron tomography maps using a high-resolution cryo-EM map.Cryogenic electron microscopy (cryo-EM) has revolutionized structural biology, enabling efficient determination of structures at near-atomic resolutions. However, a common challenge arises from the severe imbalance among various conformations of vitrified particles, leading to low-resolution reconstructions in rare conformations due to a lack of particle images in these quasi-stable states. We introduce CryoTRANS, a method that predicts high-resolution maps of rare conformations by constructing a self-supervised pseudo-trajectory between density maps of varying resolutions. This trajectory is represented by an ordinary differential equation parameterized by a deep neural network, ensuring retention of detailed structures from high-resolution density maps. By leveraging a single high-resolution density map, CryoTRANS significantly improves the reconstruction of rare conformations and has been validated on four real-world datasets: alpha-2-macroglobulin, actin-binding protein complexes, SARS-CoV-2 spike glycoprotein, and the 70S ribosome. CryoTRANS can also predict high-resolution structures in cryogenic electron tomography maps using a high-resolution cryo-EM map.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Physics-Informed Machine Learning Model for Ceramic Matrix Composite Creep

A physics-informed recurrent neural network (RNN) based surrogate model is developed to emulate the nonlinear, time-dependent constitutive behavior of ceramic matrix composites (CMCs) driven by matrix damage and constituent creep at the microscale. Physics-informed constraints are introduced into the surrogate model through regularization to ground the prediction in physics and improve its predictive capabilities. Training data is generated using the high-fidelity generalized method of cells (HFGMC) approach which calls appropriate creep and damage models for each of the constituents. This coupling permits simulating the nonlinear behavior of CMCs based on constituent response at the microscale along with microstructural features such as fiber and porosity volume fraction and fiber radius. The microscale repeating unit cell is loaded under creep fatigue conditions to replicate the material loading experienced in a turbine engine. Therefore, the RNN-based surrogate model is tasked with predicting, as a function of variable input stress sequence, temperature, and microstructural features, the resulting strain history response while satisfying physical constraints related to creep rate, isochoric inelastic deformation, and strain energy density. The trained surrogate model is shown to effectively match the strain history over quantified distributions of microstructural features and relevant loading regimes and temperatures. Neural network based surrogate models can offer efficient alternatives to running computationally intensive multiscale material models to simulate the nonlinear response of large structural models. Therefore, the presented work provides evidence towards the feasibility of developing, training, and running such models for CMCs with complex microstructures, nonlinear time-dependent material response, and under non-monotonic loading conditions.

ceramic matrix composites↗
DOE OSTI2025

Transfer learning nonlinear plasma dynamic transitions in low dimensional embeddings via deep neural networks

Deep learning algorithms provide a new paradigm to study high-dimensional dynamical behaviors, such as those in fusion plasma systems. Development of novel, data-driven model reduction methods, coupled with detection of abnormal modes with plasma physics, opens a unique opportunity to identify plasma instabilities through automated construction of parsimonious models that can be tuned to balance accuracy and cost. Our fusion transfer learning (FTL) model demonstrates success in rapidly reconstructing nonlinear kink mode structures by learning from a limited amount of nonlinear simulation data. The knowledge transfer process leverages a pre-trained neural encoder–decoder network, initially trained on linear simulations, to effectively capture nonlinear dynamics. The low-dimensional embeddings extract the coherent structures of interest, while preserving the inherent dynamics of the complex system. Experimental results highlight FTL’s capacity to capture transitional behaviors and dynamical features in plasma dynamics—a task often challenging for conventional methods. The model developed in this study is generalizable and can be extended broadly through transfer learning to address various magnetohydrodynamics modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Digital Twin Based Condition Monitoring of LCC-LCC Inductive Power Transfer Systems

Inductive power transfer (IPT) systems provide a flexible, hands-free charging opportunity to electric vehicles (EV). The resonant network components and the transmitter and receiver coils are often subjected to high voltages or currents. Component aging in the compensation network and coils of resonant IPT systems is detrimental to the reliability and power transfer efficiency of the IPT system. Monitoring the component health of such multi-element complex systems requires robust optimization algorithms. This paper discusses condition monitoring of a resonant IPT system for an EV charger using a digital twin model. A hybrid estimation algorithm based on genetic algorithms and adaptive particle swarm optimization is developed to estimate the parameters of the digital twin model. Simulation results are used to verify the monitoring capabilities of the developed algorithm under various operating conditions of the IPT system.

Weldehawaryat, Lidya Mussie [graduate research ass↗
DOE OSTI2024

FTL: Transfer Learning Nonlinear Plasma Dynamic Transitions in Low Dimensional Embeddings (FTL) v1.0

Fusion Transfer Learning (FTL) model provides a new paradigm to study high-dimensional dynamical behaviors, such as those in fusion plasma systems. The knowledge transfer process leverages a pre-trained neural encoder-decoder network, initially trained on linear simulations, to effectively capture nonlinear dynamics. The low-dimensional embeddings extract the coherent structures of interest, while preserving the inherent dynamics of the complex system. Experimental results highlight FTL's capacity to capture transitional behaviors and dynamical features in plasma dynamics -- a task often challenging for conventional methods. The model developed in this study is generalizable and can be extended broadly through transfer learning to address various magnetohydrodynamics (MHD) modes.

Bai, Zhe↗
DOE OSTI2024

WEC as a multiport

SAND2025-00555O WEC as a multiport is a software tool that simplifies the modeling and design of ocean wave energy converters (WECs) using a multi-port network framework in the frequency domain. Users can simulate the dynamic interactions between WECs and ocean waves, optimizing energy extraction and system performance. This tool supports the analysis of complex wave energy systems, aiding in the development of efficient and effective WEC designs. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Coe, Ryan↗
DOE OSTI2025

Synthetic Scientific Image Generation with VAE, GAN, and Diffusion Model Architectures

Generative AI (genAI) has emerged as a powerful tool for synthesizing diverse and complex image data, offering new possibilities for scientific imaging applications. This review presents a comprehensive comparative analysis of leading generative architectures, ranging from Variational Autoencoders (VAEs) to Generative Adversarial Networks (GANs) on through to Diffusion Models, in the context of scientific image synthesis. We examine each model's foundational principles, recent architectural advancements, and practical trade-offs. Our evaluation, conducted on domain-specific datasets including microCT scans of rocks and composite fibers, as well as high-resolution images of plant roots, integrates both quantitative metrics (SSIM, LPIPS, FID, CLIPScore) and expert-driven qualitative assessments. Results show that GANs, particularly StyleGAN, produce images with high perceptual quality and structural coherence. Diffusion-based models for inpainting and image variation, such as DALL-E 2, delivered high realism and semantic alignment but generally struggled in balancing visual fidelity with scientific accuracy. Importantly, our findings reveal limitations of standard quantitative metrics in capturing scientific relevance, underscoring the need for domain-expert validation. We conclude by discussing key challenges such as model interpretability, computational cost, and verification protocols, and discuss future directions where generative AI can drive innovation in data augmentation, simulation, and hypothesis generation in scientific research.

Generative Adversarial Networks↗
DOE OSTI2024

Iodine speciation in basaltic melts at depth

The speciation of iodine in basalts has been investigated by combining in situ X-ray diffraction at high pressures and temperatures up to 4.9 GPa and 1600 °C, and Raman spectroscopy on recovered high pressure glasses at ambient conditions. Both methods point to iodine being oxidized in basalts, whether molten or quenched as glasses. Observed interatomic distances and Raman vibrational modes are consistent with iodine being dissolved as complex iodate groups alike polyiodates or periodates, not as IO$^-_3$ groups. Iodine speciation in basalts therefore seems to reflect a trend amongst halogens, with lighter chlorine bonding to network modifying cations, and bromine changing affinity from network modifying cations to oxygen anions under pressure. In the absence of a fluid aqueous phase, iodine could thus reach the Earth’s surface in basaltic magmas as an oxide, not as a reduced species.

58 GEOSCIENCES↗
DOE OSTI2026

Comparison between explicit and implicit discretization strategies for a dissipative thermal environment

We investigate strategies for simulating open quantum systems coupled to dissipative baths by comparing explicit wave function-based discretization [via multi-layer multi-configuration time-dependent Hartree (ML-MCTDH)] and the implicit density matrix-based master equation method [via tree tensor network hierarchical equations of motion (TTN-HEOM)]. For dissipative baths characterized by exponentially decaying bath correlation functions, the implicit discretization approach of HEOM—rooted in bath correlation function decompositions—proves significantly more efficient than explicit discretization of the bath into discrete harmonic modes. Explicit methods, like ML-MCTDH, require extensive mode discretization to approximate continuum baths, leading to computational bottlenecks. Case studies for two-level systems and a Fenna–Matthews–Olson complex model highlight TTN-HEOM’s superiority in capturing dissipative dynamics with relaxations with a minimal number of auxiliary modes, while the explicit methods are as exact as the HEOM in pure dephasing regimes. This comparison is enabled by the TENSO package, which has both ML-MCTDH and TTN-HEOM implemented using the same computational structure and propagation strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments

Cofilin, a key actin-binding protein, orchestrates the dynamics of the actomyosin network through its actin-severing activity and by promoting the recycling of actin monomers. Recent experimental work suggests that cofilin also forms functionally distinct oligomers through thiol post-translational modification (PTM) that encourages actin nucleation and assembly. Despite these advances, the structural conformations of cofilin oligomers that modulate actin activity remain elusive because there are combinatorial ways to oxidize thiols in cysteines to form disulfide bonds rapidly. This study employs molecular dynamics simulations to investigate human cofilin 1 as a case study for exploring cofilin dimers via disulfide bond formation. Using the free energy profiling, our simulations unveil a range of probable cofilin dimer structures not represented in current Protein Data Bank entries. These candidate dimers are characterized by their distinct population distributions and relative free energies. Of particular note is a dimer featuring an interface between cysteines 139 and 147 residues, which demonstrates stable free energy characteristics and intriguingly symmetrical geometry. In contrast, the experimentally proposed dimer structure exhibits a less stable free energy profile. Here, we also evaluate frustration quantification based on the energy landscape theory in the protein-protein interactions at the dimer interfaces. Notably, the 39-39 dimer configuration emerges as a promising candidate for forming cofilin tetramers, as substantiated by frustration analysis. Additionally, docking simulations with actin filaments further evaluate the stability of these cofilin dimer-actin complexes. Our findings thus offer a computational framework for understanding the role of thiol post-translational modification cofilin proteins in regulating oligomerization, and the subsequent cofilin-mediated actin dynamics in the actomyosin network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Optimizing Cryo-Focused Pyrolysis GC/MS for Tracing Soil Organic Matter Across Diverse Ecosystems

The cycling of organic matter in terrestrial soils and sediments is central to a range of biogeochemical processes that regulate nutrient cycling, crop productivity, trace gas emissions, and contaminant transport. Pyrolysis-gas chromatography/mass spectrometry (py-GC/MS) is a powerful tool for characterizing bulk soil organic matter (SOM) at the molecular level. In this study, we used a cryo-focused py-GC/MS system to analyze soil samples from seven diverse ecosystems: vernal pool, prairie pothole, temperate forest, tropical forest, tundra, wildfire-affected boreal forest, and grassland. We addressed a key bottleneck in molecular-level SOM characterization by developing an automated data analysis pipeline to optimize py-GC/MS and complementary evolved gas analysis/mass spectrometry (EGA/MS) methods, incorporating advanced tools for peak deconvolution, developing a custom compound class library, and implementing fragmentation spectrum-based molecular networking for the first time. This improved workflow was applied to soil samples from all seven ecosystems, including multiple depths and density fractions. Our findings demonstrate that ecosystem type plays a dominant role in shaping compositional differences in SOM. We also identified trends in the source of SOM compounds (e.g., microbial vs plantderived) across soil depth and density fractions, which are critical for understanding persistence and turnover of SOM. Our molecular networking analysis indicated that although many compounds are widespread across ecosystems, others are restricted to specific environments, such as wetlands. This underscores the utility of molecular-level data in elucidating the complexity of SOM composition and the environmental drivers that shape it. Such molecular-level insights can deepen our knowledge of biogeochemical SOM cycles.

54 ENVIRONMENTAL SCIENCES↗