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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 307 records · Page 17

Assessing the Reliability Benefits of Energy Storage as a Transmission Asset

Utilizing energy storage solutions to reduce the need for traditional transmission investments has been recognized by system planners and supported by federal policies in recent years. This work demonstrates the need for detailed reliability assessment for quantitative comparison of the reliability benefits of energy storage and traditional transmission investments. First, a mixed-integer linear programming expansion planning model considering candidate transmission lines and storage technologies is solved to find the least-cost investment decisions. Next, operations under the resulting system configuration are simulated in a probabilistic reliability assessment which accounts for weather-dependent forced outages. The outcome of this work, when applied to TPPs, is to further equalize the consideration of energy storage compared to traditional transmission assets by capturing the value of storage for system reliability.

co-optimization↗

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗

Dense granular flows with MFIX-Exa

This report extends the linear spring dashpot collision model the discrete element method available in MFIX-Exa to include static a static tangential friction force. Additionally, two rolling friction models frequently used in the literature are also implemented. The governing equations are provided with an emphasis on the new terms. The new model is validated by comparison to existing experimental data of single particle oblique collisions. The model is then tested on three dense granular flow problems: the formation of static piles, the discharge from a flat-bottom hopper and the self-induced granular Rayleigh-Taylor instability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Refinery Integration Analysis: Pathways, Challenges, and Opportunities

Integrating biomass-derived intermediates into traditional petroleum refineries presents unique challenges and opportunities, requiring innovative analysis approaches that account for biofuel producers and refiners. Consequently, teams within the National Renewable Energy Laboratory (NREL) have developed a comprehensive refinery integration analysis framework that combines experimental data, detailed techno-economic analyses of bio-conversion pathways, and economic projections within refinery linear programming (LP) optimization models. These models enable the identification of promising bio-integration strategies tailored to specific refinery configurations, economic conditions, and production goals. They also capture upstream and downstream impacts, highlighting critical bottlenecks and research opportunities for increasing the share of biogenic feedstocks in traditional refining operations. Refinery models are also packaged into a broader bio-economy optimization framework which enables biofuel supply chain optimization with standalone biofuel production and refinery co-processing/repurposing options. This presentation discusses promising refinery bio-integration strategies along with key challenges and opportunities identified using NREL's refinery and bio-economy optimization frameworks.

09 BIOMASS FUELS↗

Analysis of the impact of parallel magnetic fluctuations on linear gyrokinetic stability in NSTX-U and verification of gyro-fluid models

In this work, we use the CGYRO gyrokinetic code to analyze two L- and one H-mode discharges from the National Spherical Torus Experiment (NSTX) and NSTX-Upgrade (NSTX-U) selected due to their different mix of ion-scale driftwaves, ion temperature gradient (ITG) mode and trapped electron mode (TEM), and electromagnetic instabilities, kinetic ballooning mode (KBM), and micro-tearing mode (MTM) in the plasma core. It is found that the effect of parallel magnetic fluctuations is strongly destabilizing to the unstable KBMs compared to calculations with only perpendicular magnetic fluctuations. Two discharges have a mix of ITG/TEM and MTMs that are predicted to be dominant instability across the plasma radius. The parallel magnetic fluctuations are found to have little effect on the MTM stability but are destabilizing to ITG/TEM modes. To test the validity of the gyro-fluid linear stability codes TGLF and GFS at low aspect ratio, a database of linear growth rates has been created using the CGYRO gyrokinetic code. The database is comprised of various parameter scans around a standardized set of NSTX-U core parameters. It contains a group of electrostatic cases and an electromagnetic group that includes the effects of perpendicular and parallel magnetic fluctuations. Comparing the results from the GFS and TGLF models, we find that GFS exhibits the best agreement with the database of CGYRO linear growth rates. Comparing the model results for the electromagnetic scans shows that GFS captures the effects of parallel magnetic fluctuations accurately, while the TGLF model does not, as it lacks sufficient perpendicular energy resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Powering the Woods Hole X-Spar Buoy with Ocean Wave Energy—A Control Co-Design Feasibility Study

Despite its success in measuring air–sea exchange, the Woods Hole Oceanographic Institution’s (WHOI) X-Spar Buoy faces operational limitations due to energy constraints, motivating the integration of an energy harvesting apparatus to improve its deployment duration and capabilities. This work explores the feasibility of an augmented, self-powered system in two parts. Part 1 presents the collaborative design between X-Spar developers and wave energy researchers translating user needs into specific functional requirements. Based on requirements like desired power levels, deployability, survivability, and minimal interference with environmental data collection, unsuitable concepts are pre-eliminated from further feasibility study consideration. In part 2, we focus on one of the promising concepts: an internal rigid body wave energy converter. We apply control co-design methods to consider commercial of the shelf hardware components in the dynamic models and investigate the concept’s power conversion capabilities using linear 2-port wave-to-wire models with concurrently optimized control algorithms that are distinct for every considered hardware configuration. During this feasibility study we utilize two different control algorithms, the numerically optimal (but acausal) benchmark and the optimized damping feedback. We assess the sensitivity of average power to variations in drive-train friction, a parameter with high uncertainty, and analyze stroke limitations to ensure operational constraints are met. Our results indicate that a well-designed power take-off (PTO) system could significantly extend the WEC-Spar’s mission by providing additional electrical power without compromising data quality.

autonomous systems↗

Techno-economic design of a linear Fresnel reflector for industrial process heat

A techno-economic model of a Concentrating Solar Thermal (CST) system using a Linear Fresnel Reflector (LFR) has been developed. LFRs can deliver process heat suitable for a range of industries, including food and beverage production. This model uses an adaptive algorithm to calculate the optimal secondary reflector shape given the geometry and optical properties of the rest of the system. A ray-tracing program is used to calculate optical efficiency over a wide range of longitudinal and transversal incidence angles and subsequently evaluate the annual efficiency at a given geographical location. A specific LFR design developed by Hyperlight Energy was modelled, and this industrial partner provided a detailed cost breakdown which was used as the basis of an economic model. Combining the technical and economic data facilitates the calculation of the Levelized Cost of Heat (LCOH). The influence of a number of parameters on the annual efficiency and LCOH is explored; notable parameters include the absorber height, the number, width, and spacing of the primary mirrors, the aim point, and the secondary reflector shape and width. By identifying an optimal combination of these parameters, we reduce the LCOH of the industry partner’s system design by 9.2%, from 14.4 $\$/MWh_{th}$ to 13.0 $\$/MWh_{th}$. In comparison, the LCOH of a natural gas boiler delivering the same annual quantity of heat is 29 $\$/MWh_{th}$, which indicates that LFRs can be a competitive heat source for industrial processes.

14 SOLAR ENERGY↗

Experimental Investigation of Low-Frequency Distributed Acoustic Sensor Responses to Two Parallel Propagating Fractures

Low-frequency distributed acoustic sensing (LF-DAS) is a diagnostic tool for hydraulic fracture propagation with far-field monitoring using fiber optic sensors. LF-DAS senses strain rate variation caused by stress field change due to fracture propagation. Fiber optic sensors are installed in the monitoring wells in the vicinity of a fractured well. From the strain responses, fracture propagation can be evaluated. To understand subsurface conditions with multiple propagating fractures, a laboratory-scale hydraulic fracture experiment was performed simulating the LF-DAS response to fracture propagation with embedded distributed optical fiber strain sensors under these conditions. The experiment was performed using a transparent cube of epoxy with two parallel radial initial flaws centered in the cube. Fluid was injected into the sample to generate fractures along the initial flaws. The experiment used distributed high-definition fiber optic strain sensors with tight spatial resolutions. The sensors were embedded at two different locations on opposite sides of the initial flaws, serving as observation/monitoring locations. We also employed finite element modeling to numerically solve the linear elastic equations of equilibrium continuity and stress–strain relationships. The measured strains from the experiment were compared to simulation results from the finite element model. The experimentally derived strain and strain-rate waterfall plots from this study show the responses to both fractures propagating, while the fracture at the lower position took most of the fluid during the experiment. Interestingly, a fracture first began propagating from the upper flaw of the two flaws, but once the lower fracture was initiated, it grew much faster than the upper fracture. Both fibers were intercepted by the lower fracture, further verifying the strain signature as a fracture is approaching and intersecting an offset fiber.

Chemistry↗

Impact of Color Space and Color Resolution on Vehicle Recognition Models

In this study, we analyze both linear and nonlinear color mappings by training on versions of a curated dataset collected in a controlled campus environment. We experiment with color space and color resolution to assess model performance in vehicle recognition tasks. Color encodings can be designed in principle to highlight certain vehicle characteristics or compensate for lighting differences when assessing potential matches to previously encountered objects. The dataset used in this work includes imagery gathered under diverse environmental conditions, including daytime and nighttime lighting. Experimental results inform expectations for possible improvements with automatic color space selection through feature learning. Moreover, we find there is only a gradual decrease in model performance with degraded color resolution, which suggests the need for simplified data collection and processing. By focusing on the most critical features, we could see improved model generalization and robustness, as the model becomes less prone to overfitting to noise or irrelevant details in the data. Such a reduction in resolution will lower computational complexity, leading to quicker training and inference times.

47 OTHER INSTRUMENTATION↗

Photon counting with intensified charge coupled device (ICCD) – II. Laser induced breakdown spectroscopy (LIBS) spectral measurement

This study explores the application of photon counting (PC) to enhance the resolution of spectra acquired by an intensified charge-coupled device (ICCD) detector, with a focus on analytical atomic emission spectrometry using laser-induced breakdown spectroscopy (LIBS) as a use-case example. It demonstrates that, for spectra obtained with the same spectrometer–ICCD system, PC provides higher spectral resolution compared to conventional analog detector readout. This enhancement is particularly evident in the line wings of spectral peaks, facilitating better discrimination of isotopic peaks in the measured spectra. Although PC does not improve the resolution of an optical spectrometer directly, it rectifies the resolution lost caused by signal spreading in conventional ICCD analog measurement. However, similar to other counting techniques, excessive photons compromise detector linearity due to signal pileup. A correction model is proposed to mitigate the pileup effect, resulting in improved linearity and dynamic range in PC measurements. Additionally, the study reveals unexpected periodic structures in the flatfield image of the ICCD, which cause non-uniform detector gain in conventional analog as well as PC measurement modes and must be addressed for high-precision measurements.

47 OTHER INSTRUMENTATION↗

Technical note: A modified formulation of dynamic energy budget theory for faster computation of biological growth

Abstract. The mass conservation equation in the presence of boundary fluxes and chemical reactions from non-equilibrium thermodynamics is used to derive a modified dynamic energy budget (mDEB) model. Compared to the standard dynamic energy budget (sDEB) model (Kooijman, 2009), this modified formulation does not place the dilution effect in the mobilization kinetics of reserve biomass, and it maintains the partition principle for reserve mobilization dynamics for both linear and non-linear kinetics. Overall, the mDEB model shares most features with the sDEB model. However, for biological growth that requires multiple nutrients, the mDEB model is computationally much more efficient by not requiring numerical iterations for obtaining the specific growth rate. In an example of modeling the growth of Thalassiosira weissflogii in a nitrogen-limiting chemostat, the mDEB model was found to have almost the same accuracy as the sDEB model while requiring almost half of the computing time of the sDEB model. Since the sDEB model has been successfully applied in numerous studies, we believe that the mDEB model can help improve the modeling of biological growth and the associated ecosystem processes in various contexts.

Tang, Jinyun↗

Geothermal Heat Pump System Showcase: Short-Term Validation of Borehole Heat Exchanger Performance from Field Data to Numerical Modeling: Preprint

Since 2011, a geothermal heat pump (GHP) system has been operating to provide space heating and cooling for the Solar Radiation and Research Laboratory building at the National Laboratory of the Rockies (NLR) in Golden, Colorado. The system consists of 23 vertical boreholes, each extending to a depth of 300 ft (91 m), connected to 11 water-to-air heat pump units and four circulation pumps. Between fiscal years 2023 and 2025, additional power meters and temperature sensors were retrofitted to support detailed system performance assessment and model development. This study presents preliminary monitoring results and the development of an initial numerical model of the borehole heat exchanger field. The model incorporated site-specific geometry, ground thermal properties derived from thermal response tests, and ambient temperatures, and simulated system behavior over a representative operating day in September. Model predictions of outlet temperatures were compared against corresponding field measurements. Results showed that modeling initialized with a simplified linear subsurface temperature gradient presents systematic discrepancies in outlet temperature, whereas incorporating depth-resolved borehole temperature measurements for initialization yields substantially improved agreement with observations. The findings highlight the sensitivity of short-term predictive modeling to the representation of initial subsurface thermal conditions and underscore the value of high-resolution field measurements for model calibration and validation. These preliminary results inform ongoing efforts to extend the modeling framework to longer time horizons and to refine monitoring and modeling strategies that support the design guidance and operational optimization of GHP systems in research and commercial buildings.

15 GEOTHERMAL ENERGY↗

HARMONY: Large-Scale Architecture Search for Efficient Hybrid Language Models

As large language models scale to trillions of parameters, their computational and memory requirements present critical challenges for efficient training and deployment. While Mixture of Experts (MoE) architectures enable efficient scaling through sparse parameter activation, and state-space models like Mamba offer linear-time complexity, principled methods for combining these paradigms remain undeveloped. We introduce HARMONY (Hybrid Architecture Research for Mamba, Optimized with Neural efficiencY), a multi-objective evolutionary neural architecture search framework for discovering efficient hybrid language models that integrate Transformer attention mechanisms, Mixture-of-Experts routing, and Mamba state-space components. Through large-scale distributed search using 16,384 MI250X GPUs on the Frontier supercomputer, HARMONY explores a comprehensive design space encompassing six attention variants (MHA, MQA, GQA, MLA, SWA, and Mamba-2), variable MoE configurations with both routed and shared experts, and extensive Mamba hyperparameters. Our framework discovers heterogeneous architectures that balance training performance with computational efficiency through multi-objective optimization incorporating latency penalties and fitness-based selection. Analysis of discovered architectures reveals that optimal hybrid designs favor heterogeneous component mixing rather than homogeneous patterns, with Mamba-2 and Multi-Head Latent Attention (MLA) emerging as preferred mechanisms. Discovered architectures demonstrate superior training efficiency: our best configuration achieves a final perplexity of 1.0874 with 2.38B parameters while processing 4,320 tokens/second, outperforming significantly larger manually designed models. Full-scale evaluation shows HARMONY's top architectures achieve better loss trajectories than equivalently-sized models using state-of-the-art configurations including Mixtral, Jamba, and Samba. Additionally, we demonstrate 91% weak scaling efficiency when training discovered 36B-parameter models across 1,024 GPUs. HARMONY is released as an open framework with comprehensive tools for building and training hybrid models using expert-data-pipeline parallelism, democratizing access to automated architecture design for next-generation language models.

Herron, Emily [ORNL] (ORCID:0000000273008172)↗

Stochastic symplectic reduced-order modeling for model-form uncertainty quantification in molecular dynamics simulations in various statistical ensembles

Here, this work focuses on the representation of model-form uncertainties in molecular dynamics simulations in various statistical ensembles. In prior contributions, the modeling of such uncertainties was formalized and applied to quantify the impact of, and the error generated by, pair-potential selection in the microcanonical ensemble (NVE). In this work, we extend this formulation and present a linear-subspace reduced-order model for the canonical (NVT) and isobaric (NPT) ensembles. The symplectic reduced-order basis is randomized on the tangent space of the Stiefel manifold to provide topological relationships and capture model-form uncertainty. Using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), we assess the relevance of these stochastic reduced-order atomistic models on canonical problems involving a Lennard-Jones fluid and an argon crystal melt.

42 ENGINEERING↗

or-topas: Operations Research Toolkit for Pyomo Alternative Solutions

SAND2026-16702O OR-TOPAS: Operations Research Toolkit for Pyomo Alternative Solutions is a tool that enhances optimization applications defined by the Pyomo modeling library. It offers functions to generate optimal or near-optimal solutions, operating independently of Pyomo’s solver interface. Users can configure these functions with specific solver names and options, resulting in a custom solution object that returns a list of solutions. The OR-TOPAS library includes methods tailored to the properties of the model, such as binary integer programs versus linear programs, and specific solver interfaces like Gurobi. It does not provide models for specific applications, but it is applicable to a wide range of Pyomo optimization models. 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.

Siirola, John [Sandia National Lab. (SNL-CA), Live↗

Quantitative Analysis and Prediction of Thermal Runaway Metrics of High-Nickel Oxide Cathodes by Machine Learning Models

The pursuit of higher energy density in lithium-ion batteries has made high-nickel (Ni) layered oxides leading cathode candidates for next-generation electric vehicles. However, their poor thermal stability, particularly at Ni contents ≥ 90%, increases the risk of cathode-initiated thermal runaway. Furthermore, we present a data-driven framework combining linear and nonlinear machine learning models to predict key thermal runaway descriptors from a high-throughput differential scanning calorimetry database. With cathode composition and state of charge (SOC) as input features, the ensemble model accurately predicts peak temperature, heat release, and peak heat flow. SHAP analysis identifies Ni content and SOC as the dominant factors controlling thermal runaway temperature, while SOC primarily governs heat release and peak heat flow. Al, Mg, and Mn improve thermal stability by strengthening metal–oxygen bonding and delaying structural transformation, whereas B mainly reduces heat release through surface passivation. Validation with a new cathode composition confirms accurate prediction of SOC-dependent thermal runaway behavior and critical SOC.

25 ENERGY STORAGE↗

Magnetic properties of metastable honeycomb KCoAsO 4

We present comprehensive neutron scattering data on polycrystalline samples of a new metastable honeycomb material KCoAsO 4 . Below 𝑇 𝑁 = 14 K, the system orders into a zigzag antiferromagnetic state, with spins ordered into alternating ferromagnetic chains similar to the isostructural sister compound KNiAsO 4 . In the case of KCoAsO 4 , we find the moments are robustly canted out of plane closer to the crystallographic 𝑐 axis. A combination of weak interlayer coupling, lattice strain, and inhomogeneities lead to the coexistence of two magnetic ordering wave vectors 𝑘 1 = (1.5 0 0) and 𝑘 2 = (0.5 0 0.5), where the two structures differ only in their layer stacking. Inelastic data show the presence of a spin orbital mode at 24 meV, supporting a pseudospin $\tilde{𝑆}$ = 1/2 Kramer's doublet ground state of the Co 2+ ions. We model the low energy excitations using both a conventional XXZ Hamiltonian and generalized Kitaev Heisenberg Hamiltonian within a linear spin wave limit. While either model can qualitatively reproduce the observed spectra, the lack of fine features and observation of disorder prevent a clear-cut determination of the low energy Hamiltonian. In the case of an XXZ-type model, a large easy-axis anisotropy is necessary to reproduce the gapped spectra and canting of the magnetic moments. For the generalized Kitaev model, despite the large canting of the moments away from the honeycomb layers, we find a noticeable if nondominant Kitaev term persists. In conclusion, the contrast of the magnetic properties of KCoAsO 4 to other cobalt honeycombs highlights the sensitivity of the low energy magnetic properties of Co 2+ to fine details of its crystalline environment.

Honeycomb lattice↗

Emulating galaxy and peculiar velocity clustering on non-linear scales

We explore the potential of cross-correlating galaxies and peculiar velocities on non-linear scales to enhance cosmological constraints. Leveraging the ABACUSSUMMIT simulation suite and the halo occupation distribution (HOD) formalism, we trained emulator models to describe the non-linear clustering of galaxies and velocities in redshift space. Our analysis demonstrates that combining galaxy and peculiar velocity clustering provides tighter constraints on both HOD and cosmological parameters, particularly on σ8 and w0. We further applied our models to realistic mock catalogues, reproducing the expected density and peculiar velocity errors of type-Ia supernovae, Tully-Fisher and fundamental plane measurements for the combined ZTF and DESI measurements. While systematic biases arise in the HOD parameters, the cosmological constraints remain unbiased, yielding a 3.8% precision measurement on fσ 8 compared to 4.7% when using galaxy clustering alone. We demonstrate that while combining tracers with realistic velocity measurements still yields an improvement, the gains are diminished, highlighting the need for further efforts to reduce velocity measurement uncertainties and correct observational systematics on small scales.

79 ASTRONOMY AND ASTROPHYSICS↗