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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Evolution of connectivity architecture in the Drosophila mushroom body

Brain evolution has primarily been studied at the macroscopic level by comparing the relative size of homologous brain centers between species. How neuronal circuits change at the cellular level over evolutionary time remains largely unanswered. Here, using a phylogenetically informed framework, we compare the olfactory circuits of three closely related Drosophila species that differ in their chemical ecology: the generalists Drosophila melanogaster and Drosophila simulans and Drosophila sechellia that specializes on ripe noni fruit. We examine a central part of the olfactory circuit that, to our knowledge, has not been investigated in these species—the connections between projection neurons and the Kenyon cells of the mushroom body—and identify species-specific connectivity patterns. We found that neurons encoding food odors connect more frequently with Kenyon cells, giving rise to species-specific biases in connectivity. These species-specific connectivity differences reflect two distinct neuronal phenotypes: in the number of projection neurons or in the number of presynaptic boutons formed by individual projection neurons. Finally, behavioral analyses suggest that such increased connectivity enhances learning performance in an associative task. Our study shows how fine-grained aspects of connectivity architecture in an associative brain center can change during evolution to reflect the chemical ecology of a species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

A Bayesian approach to evaluation of soil biogeochemical models

Abstract. To make predictions about the carbon cycling consequences of rising global surface temperatures, Earth system scientists rely on mathematical soil biogeochemical models (SBMs). However, it is not clear which models have better predictive accuracy, and a rigorous quantitative approach for comparing and validating the predictions has yet to be established. In this study, we present a Bayesian approach to SBM comparison that can be incorporated into a statistical model selection framework. We compared the fits of linear and nonlinear SBMs to soil respiration data compiled in a recent meta-analysis of soil warming field experiments. Fit quality was quantified using Bayesian goodness-of-fit metrics, including the widely applicable information criterion (WAIC) and leave-one-out cross validation (LOO). We found that the linear model generally outperformed the nonlinear model at fitting the meta-analysis data set. Both WAIC and LOO computed higher overfitting risk and effective numbers of parameters for the nonlinear model compared to the linear model, conditional on the data set. Goodness of fit for both models generally improved when they were initialized with lower and more realistic steady-state soil organic carbon densities. Still, testing whether linear models offer definitively superior predictive performance over nonlinear models on a global scale will require comparisons with additional site-specific data sets of suitable size and dimensionality. Such comparisons can build upon the approach defined in this study to make more rigorous statistical determinations about model accuracy while leveraging emerging data sets, such as those from long-term ecological research experiments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

An $\bar{F}$ Meshfree Treatment for Nearly Incompressible Materials

The computational modeling of nearly incompressible materials is a difficult task for many numerical methods, and even after several decades of investigation, it is still an active research area. This report seeks to address the treatment of incompressible materials in meshfree methods using a synergistic combination of two treatments. The first treatment is an $\bar{F}$ method, where the decomposed dilatational and deviatoric parts are calculated over different smoothing domains. The second treatment “activates” additional nodes throughout the domain to increase the flexibility of the model. We implement this synergistic combination in the context of the reproducing kernel particle method (RKPM) and present results for the Cook’s membrane benchmark problem. The results are compared with those using the composite tet10 finite element with a volume-averaged J formulation. We show that the combined treatment is an effective way to deal with nearly incompressible materials in a meshfree framework and compares well with other highly-effective treatments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

High Performance Adaptive Physics Refinement to Enable Large-Scale Tracking of Cancer Cell Trajectory

The ability to track simulated cancer cells through the circulatory system, important for developing a mechanistic understanding of metastatic spread, pushes the limits of today's supercomputers by requiring the simulation of large fluid volumes at cellular-scale resolution. To overcome this challenge, we introduce a new adaptive physics refinement (APR) method that captures cellular-scale interaction across large domains and leverages a hybrid CPU-GPU approach to maximize performance. Through algorithmic advances that integrate multi-physics and multi-resolution models, we establish a finely resolved window with explicitly modeled cells coupled to a coarsely resolved bulk fluid domain. In this work we present multiple validations of the APR framework by comparing against fully resolved fluid-structure interaction methods and employ techniques, such as latency hiding and maximizing memory bandwidth, to effectively utilize heterogeneous node architectures. Collectively, these computational developments and performance optimizations provide a robust and scalable framework to enable system-level simulations of cancer cell transport.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Generalized framework for likelihood-based field-level inference of growth rate from velocity and density fields

Measuring the growth rate of large-scale structures ( f ) as a function of redshift has the potential to break degeneracies between modified gravity and dark energy models, when combined with expansion-rate probes. Direct estimates of peculiar velocities of galaxies have attracted interest as a means of estimating fσ 8 . In particular, field-level methods can be used to fit the field nuisance parameter along with cosmological parameters simultaneously. This article aims to provide the community with a unified framework for the theoretical modeling of the likelihood-based field-level inference by performing fast field covariance calculations for velocity and density fields. Our purpose is to lay the foundations for a nonlinear extension of the likelihood-based method at the field level. We have developed a generalized framework, implemented in the dedicated software flip to perform a likelihood-based inference of fσ 8 . We derived a new field covariance model, which includes wide-angle corrections. We also included the models previously described in the literature inside our framework. We compared their performance against ours, and we validated our model by comparing it with the two-point statistics of a recent N-body simulation. The tests we performed have allowed us to validate our software and determine the appropriate wavenumber range to integrate our covariance model and its validity in terms of separation. Our framework allows for a wider wavenumber coverage to be used in our calculations than in previous works, which is particularly interesting for nonlinear model extensions. Finally, our generalized framework allows us to efficiently perform a survey geometry-dependent Fisher forecast of the fσ 8 parameter. We show that the Fisher forecast method we developed gives an error bar that is 30% closer to a full likelihood-based estimation than a standard volume Fisher forecast.

Ravoux, Corentin↗
DOE OSTI2024

A comparative study on deep learning models for condition monitoring of advanced reactor piping systems

Advanced nuclear reactors offer innovative applications due to their portability, reliability, resiliency, and high capacity factors. To operate them on a wider scale, reducing maintenance life-cycle costs while ensuring their integrity is essential. Autonomous operations in advanced nuclear reactors using augmented Digital Twin (DT) technology can serve as a cost-effective solution by increasing awareness about the system’s health. A key component of nuclear DT frameworks is the condition monitoring of safety systems, such as piping-equipment systems, which involves acquiring and monitoring the plant’s sensor data. Here, this research proposes a condition monitoring methodology utilizing deep learning algorithms, such as multilayer perceptions (MLP) and convolutional neural networks (CNNs), to detect degradation and its severity in nuclear piping-equipment systems. Sensor signals are processed to obtain the power spectral density and the Short-Time Fourier transform, and feature extraction methodologies are proposed to develop degradation-sensitive data repositories. The performance of MLP, one-dimensional (1D) CNN, and 2D CNN within the proposed condition monitoring framework is compared using a finite element model of a 3D piping system subjected to seismic loads as the application case study. Various approaches, such as dropout, k-Fold validation, regularization, and early stopping of training the network, are investigated to avoid overfitting the models to the input sensor data. The predictive capability and computational capacity of the deep learning algorithms are also compared to detect degradation in the Z-pipe system of the Experimental Breeder Reactor II (EBRII). The Z-pipe system is subjected to harmonic excitations that represent normal operating loads, such as pump-induced vibrations. The findings of the study indicate that the proposed artificial intelligence (AI)-driven condition monitoring framework demonstrates superior prediction accuracies with a 2D CNN, whereas the MLP exhibits higher computational efficiency.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Understanding Type Ia Supernova Distance Biases by Simulating Spectral Variations

In the next decade, transient searches from the Vera C. Rubin Observatory and the Nancy Grace Roman Space Telescope will increase the sample of known Type Ia supernovae (SNe Ia) from ~10 3 to 10 5 . With this reduction of statistical uncertainties on cosmological measurements, new methods are needed to reduce systematic uncertainties. Here, characterizing the underlying spectroscopic evolution of SN Ia remains a major systematic uncertainty in current cosmological analyses, motivating a new simulation tool for the next era of SN Ia cosmology: Build Your Own Spectral Energy Distribution (byosed). byosed is used within the SNANA framework to simulate light curves by applying spectral variations to model SEDs, enabling flexible testing of possible systematic shifts in SN Ia distance measurements. We test the framework by comparing a nominal Roman SN Ia survey simulation using a baseline SED model to simulations using SEDs perturbed with byosed, and investigating the impact of ignoring specific SED features in the analysis. These features include semiempirical models of two possible, predicted relationships: between SN ejecta velocity and light-curve observables, and a redshift-dependent relationship between SN Hubble residuals and host-galaxy mass. We analyze each byosed simulation using the SALT2 and BEAMS with Bias Corrections framework, and estimate changes in the measured value of the dark-energy equation-of-state parameter, w. We find a difference of Δw = –0.023 for SN velocity and Δw = 0.021 for redshift-evolving host mass when compared to simulations without these features. By using byosed for SN Ia cosmology simulations, future analyses (e.g., the Rubin and Roman SN Ia samples) will have greater flexibility to constrain or reduce such SN Ia modeling uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Power System Frequency Dynamics Modeling, State Estimation, and Control using Neural Ordinary Differential Equations (NODEs) and Soft Actor-Critic (SAC) Machine Learning Approaches

With the global energy transition of the electric power system, grid control, supervision, and protection is becoming more challenging. With the increasing integration of renewable energy sources (RES), the system dynamics are changing, causing traditional power system dynamic modeling with swing equation-based modeling approaches to fail. Additionally, the converter-dominated power grid is decreasing the system inertia, making the power system more fragile to the frequency swings. This paper first investigates and compares the application of a model-based Kalman filter state estimation approach with (i) a model-free machine learning approach --- neural ordinary differential equations (NODEs) --- and (ii) a data-driven system identification (SysId) approach to model and infer critical state values of the power system frequency dynamics. Then a model predictive control (MPC) framework is compared to a model-free Soft Actor-Critic (SAC) reinforcement learning (RL) control algorithm in providing efficient fast frequency response (FFR) to the power system frequency dynamics. The approaches are compared in terms of their performance goals as well as their per-timestep computational efficiency. Furthermore, the comparative study for state estimation shows that for the model-free requirement, both NODEs and SysId can provide accurate state estimates; however, with increasing model complexity, NODEs can be a better choice for model identification. Similarly, the results from the FFR comparative study show that the SAC RL-based FFR, once trained, outperforms MPC with better control signals and faster computation time, making the SAC RL-based FFR better option for providing FFR to the power system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Marine ice sheet experiments with the Community Ice Sheet Model

Ice sheet models differ in their numerical treatment of dynamical processes. Simulations of marine-based ice are sensitive to the choice of Stokes flow approximation and basal friction law and to the treatment of stresses and melt rates near the grounding line. We study the effects of these numerical choices on marine ice sheet dynamics in the Community Ice Sheet Model (CISM). In the framework of the Marine Ice Sheet Model Intercomparison Project 3d (MISMIP3d), we show that a depth-integrated, higher-order solver gives results similar to a 3D (Blatter–Pattyn) solver. We confirm that using a grounding line parameterization to approximate stresses in the grounding zone leads to accurate representation of ice sheet flow with a resolution of ~2 km, as opposed to ~0.5 km without the parameterization. In the MISMIP+ experimental framework, we compare different treatments of sub-shelf melting near the grounding line. In contrast to recent studies arguing that melting should not be applied in partly grounded cells, it is usually beneficial in CISM simulations to apply some melting in these cells. This suggests that the optimal treatment of melting near the grounding line can depend on ice sheet geometry, forcing, or model numerics. In both experimental frameworks, ice flow is sensitive to the choice of basal friction law. To study this sensitivity, we evaluate friction laws that vary the connectivity between the basal hydrological system and the ocean near the grounding line. CISM yields accurate results in steady-state and perturbation experiments at a resolution of ~2 km (arguably 4 km) when the connectivity is low or moderate and ~1 km (arguably 2 km) when the connectivity is strong.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

A Scalable Reduced‐Order Model for the Steady Navier–Stokes Equations

Scaling up new scientific technologies from laboratory to industry often involves demonstrating performance on a larger scale. Computer simulations can accelerate design and predictions in the deployment process, though traditional numerical methods are computationally intractable even for intermediate pilot plant scales. Recently, the component reduced order modeling method has been developed to tackle this challenge by combining projection reduced order modeling and discontinuous Galerkin domain decomposition. However, while many scientific or engineering applications involve nonlinear physics, this method has only been demonstrated for various linear systems. In this work, the component reduced order modeling method is extended to steady Navier–Stokes flow, with application to general nonlinear physics in view. The large‐scale, global domain is decomposed into a combination of small‐scale unit component. Linear subspaces for flow velocity and pressure are identified via proper orthogonal decomposition over sample snapshots collected from each small‐scale unit component. Velocity bases are augmented with a pressure supremizer to satisfy the inf–sup condition for stable pressure prediction. Two different nonlinear reduced order modeling methods are employed and compared for efficient evaluation of nonlinear advection: A third‐order tensor projection operator and the empirical quadrature procedure. The proposed method is demonstrated on the flow over arrays of five different unit objects, achieving a 23‐fold speedup with less than 4% relative error in domains up to 256 times larger than the unit components. Furthermore, a numerical experiment with the pressure supremizer strongly indicates the need for a supremizer for stable pressure prediction. A comparison between the tensorial approach and the empirical quadrature procedure revealed a slight advantage of the empirical quadrature procedure. The framework is compared with an alternating Schwarz‐based reduced‐order approach, demonstrating improved efficiency and robustness for the DG‐based global solver while retaining flexibility for sub‐scale iterative solvers. The method is further extended to a coupled advection–diffusion and Navier–Stokes system, illustrating its applicability to multi‐physics problems and its potential for more general, inter‐coupled nonlinear systems.

42 ENGINEERING↗
DOE OSTI2025

Extreme radiation emission regime for electron beams in strong focusing ion channels and undulators

A fundamental comparison between a magnetic undulator and an ion channel, or betatron, radiation from relativistic electrons is presented. While conventional theories nominally range from the undulator (𝐾 <1) to the wiggler (𝐾 >1) regime, they are only applicable for sufficiently large Lorentz factors (𝛾 0 ≫𝐾). They therefore do not account for high 𝐾/𝛾 0 cases, for which we show that particle trajectories and radiation characteristics strongly deviate from the linear predictions in both magnetic undulators and ion channels. This problem arises from the fundamental differences between a magnetostatically and electrostatically induced oscillation. A reformulation of both the ion channel betatron wavelength and amplitude, as well as the same parameters in a magnetic undulator, permits us to compare cases with equivalent oscillation period and amplitude in the two different scenarios. The notable differences in spectral features of the two radiation mechanisms can then be addressed via numerical simulations of single particle as well as full beam dynamics. Additionally, we identify and quantify a novel transverse orbit precession effect in ion channels for particles with initial angular momentum relative to the device axis. This effect, which is significant in cases of strong transverse kinetic energy oscillations, alters both the radiation divergence and the beam emittance. In this paper, we present this new theoretical framework and compare its results with numerical simulation applied to realizable experimental tests of such radiation sources.

Frazzitta, Andrea [University of Rome “La Sapienza↗
DOE OSTI2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

Navigating and analyzing large chemical spaces are necessary to accelerate the design and discovery of new molecules and chemical processes. In this work, we introduce a computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces. Our framework represents the chemical space as a graph, wherein nodes represent molecules and edges represent the degree of similarity or connectivity based on domain-specific information. Using the graph representation, we identify representative molecules by computing the so-called minimum dominating set (MDS), which in our context is the minimum set of molecules that is connected to all other molecules. We present a suite of solution strategies for the MDS problem including heuristic and rigorous integer programming (IP) approaches. We show that these approaches allow us to capture physicochemical properties and domain-specific logic and constraints, facilitating the identification of molecules with the target properties. We demonstrate the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molecular structures. We compare our framework against traditional dimensionality reduction and clustering methods such as t-SNE and K-means clustering.

Chemical structure↗
DOE OSTI2020

Study of Additive Manufacturing Application to Geothermal Technologies

Geothermal reservoir characterization, field construction, and reservoir operations are very technology intensive activities that contribute significantly to the cost of delivering electricity produced from geothermal resources. Many geothermal technologies, such as downhole tools and drilling equipment, have unusual material, design, and manufacturing considerations dictated by the harsh geothermal environment and extreme aspect ratios required for deployment in a borehole. An additional challenge that faces geothermal applications is the low tool production volume needed to support the industry. Whereas tens of thousands of Oil & Gas wells are drilled and completed in the U.S. annually, there are typically only tens of geothermal wells that are drilled and completed. If a tool typically used in Oil & Gas applications cannot be directly used for geothermal, then the cost associated with making the tool suitable for geothermal is often prohibitive. There is therefore a much smaller inventory of technologies available to geothermal as compared to Oil & Gas and the level of efficiency and sophistication associated with field practice suffers accordingly. A number of advanced manufacturing methods, such as additive manufacturing, have received increased R&D as well as commercial attention in recent years because of their ability to rapidly prototype complex parts. Additive manufacturing in particular provides an opportunity to increase the technology available to the geothermal industry by either reducing fabrication costs associated with complex components or enabling economic production of low volume parts where specialized tooling is often required. Additional potential benefits of additive manufacturing include increased design freedom to make higher performing parts that cannot be made conventionally, the ability to integrate components into assemblies without joining operations, and the ability to economically fabricate variations on design in cases, such as casting molds, where there are large up-front costs associated with tooling. We have recently completed a study that investigated technology needs, representative use cases, manufacturability, and a techno-economic framework for comparing conventional to additive manufacturing methods for geothermal applications. This paper will provide an overview of this recent effort, describe the different elements of the assessment, and summarize the key takeaways related to both the feasibility of using additive manufacturing for geothermal technology applications as well as the potential benefits and impacts.

Polsky, Yarom↗
DOE OSTI2026

Construction of generalized quasilinear diffusion coefficient using neural networks with physical restrictions

The quasilinear diffusion coefficient (D QL ) derived from our machine learning framework shows comparable trends with the ground truth D QL obtained from GENRAY-CQL3D simulations. Additionally, for the strong absorption cases, the radial current drive profiles generated using the D QL from our model exhibit consistent behavior with those obtained from the original simulation. These findings indicate the potential of our surrogate modeling approach with physical restrictions to replicate key wave–plasma interaction characteristics while reducing computational costs. Traditionally, calculating D QL for wave–particle interactions relies on computationally intensive wave simulations coupled with Fokker–Planck solvers. To address this challenge, we developed a machine learning-based surrogate model with physical restrictions derived from cold plasma theory and bounce-averaged damping effects. First, we establish the propagation domain of Lower Hybrid Waves in the (N∥, ρ) space by identifying the accessibility limit and determining the upper and lower bounds of N∥ using the Potential Power Deposition (PPD) method. Subsequently, leveraging a database constructed using Latin hypercube sampling alongside the underlying physical restrictions (e.g. PPD), machine learning methods including U-Net and Recurrent Neural Networks are employed to design a physics-restricted machine learning framework capable of reconstructing D QL .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Transverse-energy-energy correlations in deep inelastic scattering

Event shape observables have been widely used for precision QCD studies at various lepton and hadron colliders. We present the most accurate calculation of the transverse-energy-energy correlation event shape variable in deep-inelastic scattering. In the framework of soft-collinear effective theory the cross section is factorized as the convolution of the hard function, beam function, jet function and soft function in the back-to-back limit. A close connection to TMD factorization is established, as the beam function when combined with part of the soft function is identical to the conventional TMD parton distribution function, and the jet function is the second moment of the TMD fragmentation function matching coefficient. We validate our framework by comparing the obtained LO and NLO leading singular distributions to the full QCD calculations in the back-to-back limit. We report the resummed transverse-energy-energy correlation distributions up to N 3 LL accuracy matched with the NLO cross section for the production of a lepton and two jets. Our work provides a new way to precisely study TMD physics at the future Electron-Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Design tool for estimating metal hydride storage system characteristics for light-duty hydrogen fuel cell vehicles

The U.S. Department of Energy (DOE) has developed the Framework model to simulate fuel cell-based light-duty vehicle operation for various hydrogen storage systems. This transient model simulates the performance of the storage system, fuel cell, and vehicle for comparison to DOE's Technical Targets using four drive cycles. Metal hydride hydrogen storage models have been developed for the Framework model. Despite the utility of this model, it requires that material researchers input system design specifications that cannot be easily estimated. To confront this challenge, a design tool has been developed that allows researchers to directly enter physical and thermodynamic metal hydride properties into a simple sizing module that then estimates the systems parameters required to run the storage system model. This design tool can also be used as a standalone MS Excel model to estimate the storage system mass and volume outside of Framework and compare it to the DOE Technical Targets. This model will be explained and exercised with existing hydrogen storage materials.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Material-dependent photon ionizing radiation effects in Si and GaAs PIN diodes: A numerical investigation

We present a finite-element drift-diffusion-Poisson model in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework to compare the radiation response of silicon (Si) and gallium arsenide (GaAs) PIN diodes under high-energy photon irradiation. The model solves coupled carrier continuity and Poisson’s equations with Shockley-Read-Hall recombination, and is verified against standard analytical J-V behavior. Using a simplified 1D geometry with ideal Ohmic contacts, we quantify device response under forward and reverse bias with a 100 MeV photon flux. Under forward bias, Si exhibits markedly greater radiation sensitivity than GaAs, including larger increases in current density, stronger local field and carrier-product perturbations, and higher recombination. Under reverse bias, GaAs shows larger radiation-induced photocurrent and broader current-density peaks near junctions, indicating an advantage for photodetection. Integrated steady-state recombination is consistently higher in Si across voltages. Under periodic photon pulses, GaAs produces higher-amplitude photoresponse and settles more rapidly than Si. These results highlight material-dependent trade-offs for radiation-tolerant, high-speed optoelectronics and provide guidance for selecting PIN architectures in aerospace, nuclear, and high-energy physics environments.

36 MATERIALS SCIENCE↗