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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

Impact of Technology Improvements on the Cost of Hydrogen Produced using SOEC Technology at Large Scale

National Energy Technology Laboratory (NETL) provides system-level process, cost, and market analyses on solid oxide cell (SOC) based technologies. Specifically, techno-economic analyses (TEA), market assessments, and other technology evaluations serve to guide the U.S. Department of Energy (DOE) Office of Fossil Energy and Carbon Management (FECM) Reversible Solid Oxide Fuel Cell (R-SOFC) Program technology goals and objectives. These studies are key to describing how the technologies contribute to improving domestic energy infrastructure in a clean, efficient manner. This effort focuses on hydrogen generation technologies, which have received recent attention due to their potential role in economy-wide decarbonization. In particular, the study is part of a series of investigations at NETL that seek to understand the techno-economic impacts of including SOC technology in energy production, hydrogen production, and/or storage configurations. The objective of this study is to establish a detailed TEA to assess the effectiveness of incremental technology improvements needed for solid oxide electrolysis cell (SOEC) technology to achieve the U.S. DOE’s Hydrogen Shot goal of hydrogen production at less than $1 per kilogram. To take advantage of the benefits of economies of scale, the SOEC hydrogen facilities are sized to produce ≈250,000 metric tons of hydrogen annually with an electrolysis load of one gigawatt (direct current). Some additional critical assumptions include stacks that operate near the thermo-neutral voltage of 1.28 V to avoid adverse thermal gradients, all necessary steam and heat is generated by electric boilers and heaters to enable green hydrogen production, and an air sweep is used to control the oxygen concentration in the air electrode exhaust stream. System efficiency and levelized costs of hydrogen (LCOH) for each case are presented.

Hackett, Gregory↗
DOE OSTI2025

Design Report on the MiniFuel Instrumented Test Apparatus for Understanding Radiation Effects

Most nuclear fuels irradiations at Oak Ridge National Laboratory (ORNL) over the past decade have been conducted using MiniFuel—a static capsule design employing subscale fuel specimens to collect separate-effects irradiated fuel performance data. Irradiation conditions for MiniFuel experiments are predicted pre-test using reactor physics, and thermal models are verified post-irradiation via SiC dilatometry and various spectrometry methods. Relevant fuel performance parameters are also observed post-irradiation in a hot cell, thereby providing a single data point for each parameter representing the cumulative effects of the irradiation conditions. Substantially more data can be harvested from a single test and within a shorter duration by instrumenting irradiation vehicles and measuring desired quantities in situ. This report presents the design and analysis of the MiniFuel INstrumented Irradiation Test Apparatus for Understanding Radiation Effects (MINITAURE)—an instrumented test rig based on the separate-effects MiniFuel concept that aims to capture fission gas release (FGR) and thermal conductivity degradation of fuel specimens during irradiation in the High Flux Isotope Reactor (HFIR). MINITAURE will be integrated with the Materials Irradiation Facility (MIF) located in the HFIR building outside the reactor containment. The MIF will act as the instrumentation and control center for the experiment, enabling real-time feedback from in situ sensors and control of irradiation temperatures via a gas delivery system. Two unique capsule designs were developed to capture each phenomenon: the thermal conductivity capsule, which uses a thermopile method to estimate fuel specimen thermal conductivity, and the fission gas release capsule, which will have continuous flowing gas communication to high-purity germanium detectors that are housed in the MIF for monitoring FGR. This report details the reactor physics and heat transfer modeling activities that were used to inform the experiment design and predict capsule performance. It also describes out-of-pile activities conducted to stand up this new capability and verify the measurement techniques. Modeling efforts to date have demonstrated the feasibility of the in situ measurement techniques and supported the development of the MINITAURE assembly configuration. Out-of-pile testing of the thermal conductivity measurement shows promise in capturing relative changes in thermal conductivity. However, significant errors exist in the measured absolute value, posing a need for further refinement.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Advanced LiFSI-LiPF6 Electrolyte for Wide-Temperature and Thermally Stable Lithium-Ion Batteries

A new optimized LiFSI–LiPF6 dual-salt controlled-solvation electrolyte (E-DS) is demonstrated to enable practical graphite||LiNi0.8Mn0.1Co0.1O2 cells (˜4.0 mAh cm?²) to achieve exceptional performance and safety under extreme conditions. By optimizing anion coordination with the smaller, more dissociating FSI? anion, the E-DS forms ultrathin, dense, and inorganic-rich electrode/electrolyte interphases that dramatically suppress solvent decomposition, transition-metal dissolution, and surface reconstruction compared to the conventional LiPF6/carbonate electrolyte. Consequently, E-DS cells deliver >78% capacity retention after 300 cycles at 60 °C, retain fast discharging capacity at 30 °C, and operate effectively at -20 °C. Most strikingly, fully charged full cells with E-DS, even under overcharging to 4.8 V, show a lower heat evolution in stable formulations — transforming a traditionally unstable high-voltage/high-temperature configuration into an intrinsically safe state. This work establishes a new benchmark for carbonate-containing electrolytes, simultaneously achieving high energy density, fast-discharging capability, wide-temperature operation (-20 to 60 °C), and outstanding thermal safety in nickel-rich lithium-ion batteries.

electrode/electrolyte interphase↗
DOE OSTI2026

Data, model inputs, and analysis scripts associated with a manuscript on stream intermittency controls across spatial scales in Pacific Northwest watersheds

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript "Hydroclimatic Memory and Watershed Template Shape Stream Intermittency: Multi-scale Attribution Using Process-based Simulation and Explainable ML" by Niroula et al. (2026), submitted to Water Resources Research (WRR). The study investigates the dominant controls on stream intermittency across local, reach, and watershed scales using a coupled process-based simulation and explainable machine-learning framework. Long-term daily simulations from the Advanced Terrestrial Simulator (ATS) were used to generate wetness states and ponded-depth responses over river-corridor cells. These ATS outputs were then aggregated across scales and used to train XGBoost (eXtreme Gradient Boosting) models. SHAP (SHapley Additive exPlanations) was applied to quantify the relative importance of hydroclimatic forcings, watershed template attributes, and antecedent-memory effects in shaping intermittency behavior. The analysis is carried out for three contrasting Pacific Northwest watersheds: Oak Creek (OCW), American River Watershed (ARW), and H.J. Andrews (HJA). Across these testbeds, the package contains ATS-ready watershed inputs, ATS run configuration and selected output files, model-evaluation data products, intermittency-analysis datasets, machine-learning target-feature tables, SHAP outputs, and notebooks used to organize, analyze, and visualize results. At a high level, the package documents a workflow in which ATS provides the physically based simulation backbone and explainable machine learning is used as a post-processing attribution tool. The contents are intended to support interpretation of the manuscript figures and results, provide context for how intermittency metrics were generated at multiple scales, and preserve the key artifacts needed to understand and reuse the analysis workflow. The package contains a high-level directory summary file (`summary.txt`) and four main content folders (1) `evaluation_plots` contains evaluation figures and supporting evaluation datasets; (2) `intermittency_plots` contains intermittency-focused analysis notebook and prepared datasets; (3) `ml-training-and-shap_values_plots` contains ML training inputs, SHAP outputs, and figure-generation notebooks; and (4) `watershed_mesh_and_ats_input` contains ATS model setup materials, forcing inputs, geometry, and selected run files. More specifically, the `evaluation_plots` folder contains the notebook used for ATS evaluation plotting and site-specific evaluation datasets. These include evapotranspiration and water-balance products for three watersheds, as well as an Oak Creek field-measurement discharge file. The `intermittency_plots` folder contains the notebook used for intermittency analysis and the prepared datasets used to analyze intermittent and non-intermittent wetness behavior across the study watersheds. The `ml-training-and-shap_values_plots` folder contains notebooks and outputs for the machine-learning and explainability workflow. This includes the main XGBoost and SHAP notebook(s), a beeswarm plotting notebook, target-feature tables for machine-learning training, SHAP summary tables, and per-sample SHAP value archives. The `watershed_mesh_and_ats_input` folder contains ATS-related watershed inputs and supporting materials. This includes mesh and shape products, ATS-readable LAI and meteorological forcing inputs, selected ATS spinup and transient-run files, and a watershed workflow example notebook. Subdirectories are organized by watershed where applicable.All files are .cpg (codepage files), .csv (comma-separated values), .dbf (database files), .exo (Exodus mesh format), .h5 (HDF5 format), .ipynb (Jupyter notebooks), .pkl (Python pickle), .prj (projection files), .sh (shell scripts), .shp (shapefile geometry), .shx (shapefile index), .txt (text files), or .xml (markup data).

Advanced Terrestrial Simulator↗
DOE OSTI2025

Butterfly valve performance factors using the multiphysics object oriented simulation environment

Butterfly valves are typically used in nuclear reactors to control incompressible fluid flow with high inlet velocities. Performance factors for butterfly valves include the pressure drop across the valve and the loss coefficient from which hydrodynamic torque and flow coefficients can be computed. This work explores a computational fluid dynamics approach for butterfly valve performance factors using the open-source Multiphysics Object Oriented Simulation Environment (MOOSE) framework. While MOOSE is often used in the nuclear energy modeling and simulation community for simulations ranging from fuel characterization to heat pipe simulation, this work employs the MOOSE open-source Navier–Stokes solver capability for simulating butterfly valve performance factors and compares those to experimentally measured results from the Advanced Test Reactor at Idaho National Laboratory at Reynolds numbers in the order of 10 6 for the partially opened configuration. The MOOSE framework results are compared against experimentally measured butterfly valve performance factors across five valve opening angles using meshes with order 10 4 – 10 5 elements. This validation serves to enable MOOSE-based multiphysics simulations incorporating the open-source Navier–Stokes module.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Enhancing traffic safety analysis with digital twin technology: integrating vehicle dynamics and environmental factors into microscopic traffic simulation

Traffic safety is a critical concern in transportation engineering and urban planning. Traditional traffic safety analysis requires trained observers to collect data in the field, which is time-consuming, labor-intensive, and sometimes inaccurate. In recent years, microscopic traffic simulation, which simulates individual vehicles’ movements within a transportation network, have been utilized to study traffic safety. However, microscopic traffic simulation only focuses on traffic-related factors, such as traffic volume, traffic signals, and lane configurations, neglecting vehicle dynamics and environment-related factors like weather and lighting conditions, which can significantly impact traffic safety. In light of this, this paper explores the application of digital twin technology in traffic safety analysis, integrating vehicle simulators, which consider vehicle dynamics and environmental factors, and microscopic traffic simulators, which simulate the operations of traffic flow, for enhanced safety evaluations. Various scenarios, including different weather conditions and visibility levels, are simulated using a digital twin of a road segment in Tuscaloosa, Alabama. The simulations employ Surrogate Safety Measures (SSMs) like Time to Collision (TTC) and Deceleration Rate to Avoid a Crash (DRAC) to assess safety under varying conditions. The results demonstrate that traffic digital twin can identify potential safety issues that traditional microscopic simulation cannot, providing insights for improving traffic control strategies and transportation infrastructure to enhance traffic safety.

Civil engineering↗
DOE OSTI2026

Directing Assembly of Mesoscale Multi‐Shell Morphologies of DNA Origami Crystals

Nature builds hierarchically ordered materials, such as seashells, wood, and bones, through spatially and temporally regulated growth. Mimicking such a level of control in synthetic systems remains challenging, particularly in achieving multiscale organizations with prescribed nanoscale arrangements and desired material morphologies. In this study, we introduce a DNA-based self-assembly strategy for constructing diverse multi-shell mesoscale morphologies from nanoscale lattices, enabling prescribed structural, and compositional 3D material patterns. Using DNA origami frames as modular monomers, we direct anisotropic epitaxial growth through addressable DNA frame binding motifs and encapsulate nanoparticles (NPs) in desired 3D patterns. Sequential monomer addition under thermodynamically favorable conditions enables shell growth through heterogeneous nucleation while minimizing unwanted homogeneous nucleation. Here, we demonstrate that DNA-encoded addressability enables epitaxial shell growth along specific lattice directions, yielding crystals with multilayered mesoscale organization, including tube-like (sushi roll) and plate-like (macaron) morphologies. Shell-specific NP configurations and compositions are achieved through addressable and differentiated placement of NPs within each shell, as validated by small-angle x-ray scattering and cross-sectional scanning transmission electron microscopy. We further demonstrate addressable NP release and reveal that shells modulate release kinetics. Together, these findings establish a platform for fabricating DNA origami crystals with programmable mesoscale morphologies, nanoscale structure, composition, and transport properties.

3D patterning↗
DOE OSTI2024

Large radial shift experiments in RHIC and their implications for EIC design

The Hadron Storage Ring (HSR) in the future Electron-Ion Collider (EIC) must operate over a broad range of design circumferences. In 2018 preliminary beam studies on the circumference adjustment capabilities of the Relativistic Heavy Ion Collider (RHIC) were performed by applying a small momentum offset to the circulating bunches without adjusting any bending magnets. The off-momentum linear optics were corrected back to on-momentum conditions. Applying a similarly small deviation to the dipole fields of a select set of bending magnets provides a large radial shift over much of the RHIC (or HSR) circumference while leaving the design trajectory unchanged in the insertion regions. Here, this paper presents the design of the different lattice configurations foreseen as the most viable options for the required HSR circumference changes, and highlights the modifications necessary for regular operations and to allow for testing these new settings in RHIC. Experimental results from 2021 and 2022 are reviewed and compared to model predictions obtained from both MAD-X and Bmad. The implications of these results for HSR design are discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Overview of results from the 2023 DIII-D negative triangularity campaign

Negative triangularity (NT) is a potentially transformative configuration for tokamak-based fusion energy with its high-performance core, edge localized mode (ELM)-free edge, and low-field-side divertors that could readily scale to an integrated reactor solution. Previous NT work on the TCV and DIII-D tokamaks motivated the installation of graphite-tile armor on the low-field-side lower outer wall of DIII-D. A dedicated multiple-week experimental campaign was conducted to qualify the NT scenario for future reactors. During the DIII-D NT campaign, high confinement ($H_\mathrm{98y,2}\gtrsim$ 1), high current ($q_\mathrm{95} \lt$ 3), and high normalized pressure plasmas ($\beta_\mathrm{N} \gt$ 2.5) were simultaneously attained in strongly NT-shaped discharges with average triangularity $\delta_\mathrm{avg}$ = −0.5 that were stably controlled. Experiments covered a wide range of DIII-D operational space (plasma current, toroidal field, electron density and pressure) and did not trigger an ELM in a single discharge as long as sufficiently strong NT was maintained; in contrast, to other high-performance ELM-suppression scenarios that have narrower operating windows. These strong NT plasmas had a lower outer divertor X-point shape and maintained a non-ELMing edge with an electron temperature pedestal, exceeding that of typical L-mode plasmas. Also, the following was achieved during the campaign: high normalized density ($n_\mathrm{e}$/$n_\mathrm{GW}$ of at least 1.7), particle confinement comparable to energy confinement with $Z_\mathrm{eff}\sim2$ , a detached divertor without impurity seeding, and a mantle radiation scenario using extrinsic impurities. These results are promising for a NT fusion pilot plant but further questions on confinement extrapolation and core-edge integration remain, which motivate future NT studies on DIII-D and beyond.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Porous mesh manifold for enhanced boiling performance

High-performance electronics are continuously demanding cooling of higher heat fluxes. Phase-change cooling, including pool boiling, is a useful approach to address this challenge; however, competition between liquid and vapor flows generally limit the heat fluxes that can be dissipated. A range of strategies to control these flows have been investigated previously, including capillary guides. Here a manifold structure formed from a metallic mesh is investigated to control the disposition of liquid and vapor phases above a pool fed boiling surface enhanced with porous structures. Copper mesh forms defined liquid flow paths, using capillary action to guide and distribute liquid evenly over the heated surface, along with open channels to facilitate vapor escape. The mesh provides a novel structure for liquid guidance that imposes low resistance to liquid flow while occluding a minimal area of heated surface underneath. The manifold performance is characterized in boiling fed by a pool of water above a laser-textured aluminum nitride heat dissipation surface with pin–fin structures having heights of 110 µm and spacing of 30 µm with a heated area of 5 mm x 5 mm. A maximum heat flux of 490 W/cm 2 is reached with the manifold in the pool fed configuration, representing an increase of more than 65% over the porous pin fin surface alone. The maximum stable superheat observed for the manifold of 36K is 14K higher than that for the porous surface without the manifold. The factors limiting performance of the manifold are analyzed. High superheat is attributed to partial flooding of the boiling surface as suggested by the reduction in superheat using external suction. Similar systems and structures for enhanced two-phase cooling are compared.

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

Assessing electrogenetic activation via a network model of biological signal propagation

Introduction: Molecular communication is the transfer of information encoded by molecular structure and activity. We examine molecular communication within bacterial consortia as cells with diverse biosynthetic capabilities can be assembled for enhanced function. Their coordination, both in terms of engineered genetic circuits within individual cells as well as their population-scale functions, is needed to ensure robust performance. We have suggested that “electrogenetics,” the use of electronics to activate specific genetic circuits, is a means by which electronic devices can mediate molecular communication, ultimately enabling programmable control. Methods: Here, we have developed a graphical network model for dynamically assessing electronic and molecular signal propagation schemes wherein nodes represent individual cells, and their edges represent communication channels by which signaling molecules are transferred. We utilize graph properties such as edge dynamics and graph topology to interrogate the signaling dynamics of specific engineered bacterial consortia. Results: We were able to recapitulate previous experimental systems with our model. In addition, we found that networks with more distinct subpopulations (high network modularity) propagated signals more slowly than randomized networks, while strategic arrangement of subpopulations with respect to the inducer source (an electrode) can increase signal output and outperform otherwise homogeneous networks. Discussion: We developed this model to better understand our previous experimental results, but also to enable future designs wherein subpopulation composition, genetic circuits, and spatial configurations can be varied to tune performance. We suggest that this work may provide insight into the signaling which occurs in synthetically assembled systems as well as native microbial communities.

Chun, Kayla↗
DOE OSTI2024

Design and Prototyping of Advanced Control Systems for Advanced Reactors Operating in the Future Electric Grid (Final Report)

Despite its significant advantages as a baseload, low-carbon energy source, the U.S. nuclear power industry has faced increasing difficulties in maintaining economic competitiveness in a rapidly evolving energy market. The economic conditions faced by the current fleet of nuclear power plants (NPPs) in the U.S. deregulated electricity market require a concerted effort to mitigate specific cost factors. Many units are struggling to stay competitive, and some premature shutdowns have occurred. Besides, in response to the large penetration of renewable energy sources, the role of nuclear power plants as pure baseload units needs to be reconsidered. Based on these experiences, operational flexibility is considered a fundamental requirement for the next generation of nuclear reactors to be competitive in the future energy market. The deployment of advanced reactors capable of operating within a new power grid paradigm, known as the Integrated Energy System (IES) was investigated. This approach combines new reactor designs with Thermal Energy Storage (TES) technologies, allowing the nuclear reactor to maintain a steady power output without the need for constant adjustments in response to load demand fluctuations. With this configuration, the reactor operates as a baseload unit, experiencing only very gradual power transients, while the energy storage facility within the power conversion cycle acts as a peaking unit.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

HERO WEC 2024 Hydraulic Configuration Deployment Data

The following submission includes raw and processed data from the in water deployment of NREL's Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC), in the form of parquet files, TDMS files, CSV files, bag files and MATLAB workspaces. This dataset was collected in March 2024 at the Jennette's pier test site in North Carolina. This submission includes the following: - Data description document (HERO WEC FY24 Hydraulic Deployment Data Descriptions.doc) - This document includes detailed descriptions of the type of data and how it was processed and/or calculated. - Processed MATLAB workspace - The processed data is provided in the form of a single MATLAB workspace containing data from the full deployment. This workspace contains data from all sensors down sampled to 10 Hz along with all array Value Added Products (VAPs). - MATLAB visualization scripts - The MATLAB workspaces can be visualized using the file "HERO_WEC_2024_Hydraulic_Config_Data_Viewer.m/mlx". The user simply needs to download the processed MATLAB workspaces, specify the desired start and end times and run this file. Both the .m and .mlx file format has been provided depending on the user's preference. - Summary Data - The fully processed data was used to create a summary data set with averages and important calculations performed on 30-minute intervals to align with the intervals of wave resource data reported from nearby CDIP ocean observing buoys located 20km East of Jennette's pier and 40km Northeast of Jennette's pier. The wave resource data provided in this data set is to be used for reference only due the difference in water depth and proximity to shore between the Jennette's pier test site and the locations of the ocean observing buoys. This data is provided in the Summary Data zip folder, which includes this data set in the form of a MATLAB workspace, parquet file, and excel spreadsheet. - Processed Parquet File - The processed data is provided in the form of a single parquet file containing data from all HERO WEC sensors collected during the full deployment. Data in these files has been down sampled to 10 Hz and all array VAPs are included. - Interim Filtered Data - Raw data from each sensor group partitioned into 30-minute parquet files. These files are outputs from an intermediate stage of data processing and contain the raw data with no Quality Control (QC) or calculations performed in a format that is easier to use than the raw data. - Raw Data - Raw, unprocessed data from this deployment can be found in the Raw Data zip folder. This data is provided in the form of TDMS, CSV, and bag files in the original format output by the MODAQ system. - Python Data Processing Script - This links to an NREL public github repository containing the python script used to go from raw data to fully processed parquet files. Additional documentation on how to use this script is included in the github repository. This data set has been developed by the National Renewable Energy Laboratory, operated by Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. Funding provided by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Water Power Technologies Office.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

Reconfigurable Magnetotransport in MnBi 2 Te 4 via Gate and Magnetic Field Tuning

The intrinsic magnetic topological insulator MnBi 2 Te 4 is a promising platform for exploring quantum phases with nontrivial band topology and for enabling electrical control over coupled magnetic and electronic phase transitions. In-plane magnetic fields, in particular, offer a distinct means of tuning these properties by strengthening quantized Hall effects, enhancing surface energy gaps, and driving spin reorientation transitions. However, a systematic understanding of how such fields affect magnetotransport is limited. Here, the magnetotransport behavior of few-layer MnBi 2 Te 4 as a function of gate voltage, temperature, and magnetic field angle, with a primary focus on in-plane field effects, are investigated. A gate-tunable crossover in magnetoresistance is observed from positive to negative values under in-plane magnetic fields as the gate voltage is swept below the charge neutrality point at temperatures below the Néel temperature. The in-plane field drives a transition from the antiferromagnetic ground state to a ferromagnetic configuration with spins aligned in-plane, while simultaneously altering the electronic structure, as revealed by gate-dependent transport features. The angle-dependent measurements reveal strongly gate-tunable magnetotransport anisotropy. These results establish in-plane magnetic fields as an effective tuning parameter for modulating spin and charge transport in MnBi 2 Te 4 , advancing prospects for reconfigurable spintronic and topological devices.

MnBi 2 Te 4↗
DOE OSTI2024

Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Manipulating thermal properties of materials can be interpreted as the control of how vibrations of atoms (known as phonons) scatter in a crystal lattice. Compared to a perfect crystal, crystalline solids with defects are expected to have shorter phonon mean free paths caused by point defect scattering, leading to lower lattice thermal conductivities than those without defects. While this is true in many cases, alloying can increase the phonon mean free path in the Cd-doped AgSnSbSe 3 system to increase the lattice thermal conductivity from 0.65 to 1.05 W m –1 K –1 by replacing 18% of the Sb sites with Cd. It is found that the presence of lone pair electrons leads to the off-centering of cations from the centrosymmetric position of a cubic lattice. X-ray pair distribution function analysis reveals that this structural distortion is relieved when the electronic configuration of the dopant element cannot produce lone pair electrons. Furthermore, a decrease in the Grüneisen parameter with doping is experimentally confirmed, establishing a relationship between the stereochemical activity of lone pair electrons and the lattice anharmonicity. The observed “harmonic” behavior with doping suggests that lone pair electrons must be preserved to effectively suppress phonon transport in these systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Characterizing model uncertainties in simulated coast-to-offshore wind over the northeast U.S. using multi-platform measurements from the TCAP field campaign

Numerical weather prediction (NWP) models, such as the Weather Research and Forecasting (WRF) model, are widely used to provide estimates of the offshore wind energy resource owing to their large spatial coverage compared to available observations. Nevertheless, spatiotemporal distribution of model biases is highly dependent on factors including model configuration, location, and the interplay of multi-scale physical processes. Here, in this study, we focus on the characterization of model uncertainties in simulated coast-to-offshore winds over the northeast U.S., by varying sea surface temperature (SST) forcings, surface layer (SL) and planetary boundary layer (PBL) parameterizations, as well as identifying biases that may be directly passed from initial and boundary conditions. Multiple measurements, including aircraft data collected during the U.S. Department of Energy's Two-Column Aerosol Project (TCAP) experiment, are used to constrain the model results and facilitate quantitative comparisons. Our analysis indicates while SST forcing has notable impacts on simulated air temperature and moisture within PBL, the modeled winds are in general more sensitive to the choices of SL and PBL physics than to SST. The model’s forcing data not only controls the vertical dependence of wind speed errors, but also alters regional variability in wind speed’s spatial correlation. Bias comparisons between ERA5 reanalysis and ensemble simulations revealed significant similarity, particularly in wind speed biases during winter, underscoring their dependency on initial and boundary conditions. Coastal and offshore near-surface wind speed biases tend to exhibit much higher similarity in winter than in summer due to the presence of much stronger and more persistent synoptic wind conditions. This study highlights the importance of accurate atmospheric forcing and parameterization choices in improving wind forecasts and suggests the potential for extrapolating coastal wind biases to offshore locations, aiding wind energy forecasting and informing the Wind Forecast Improvement Project-3 (WFIP3).

17 WIND ENERGY↗
DOE OSTI2025

Time-Dependent Density Functional Theory Description of 238 U⁡(n,f), 240,242 Pu⁢(n,f), and 237 Np(n,f) Reactions

In nuclei with an odd nucleon number the nonvanishing spin number density is the source of a pseudomagnetic field, which favors the splitting of the nucleon Cooper pairs. Such a pseudomagnetic field is generated always in the dynamics of any nucleus, but its effects on Cooper pairs are significantly enhanced in the dynamic evolution of nuclei with an odd number of nucleons. We present for the first time a microscopic study of the induced fission of the odd neutron compound nuclei 239 U, 241,243 Pu, and the odd proton, odd neutron compound nucleus 238 Np, performed within the time-dependent density functional theory extended to superfluid fermion systems, without any simplifying assumptions, with controlled numerical approximations, and for a very large number of initial conditions. Because of the presence of the unpaired odd nucleon(s), the time-reversal symmetry of the fission compound nucleus is spontaneously broken, an aspect routinely neglected in the most advanced microscopic approaches of the past. The emerging fission fragment properties are quite similar to the properties of fission fragments of neighboring even-even nuclei. The time from saddle-to-scission is often significantly longer in odd-odd or odd-mass nuclei than for even-even nuclei, since systems with unpaired nucleons are easier to excite and the potential energy surfaces of these nuclei have more structure, often resembling a very complicated obstacle course, rather than a more direct evolution of the nuclear shape from the top of the outer fission barrier to the scission configuration. The Pauli blocking approximation, often invoked in the literature, expected to inhibit the fission of nuclei with unpaired nucleons, is surprisingly strongly violated during the fission dynamics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Considerations for a Medium-Voltage DC Electrolysis Testbed

Here we present the results of a study focused on the feasibility of using Medium Voltage DC (MVDC) power distribution from wind power generation to electrolyzers for hydrogen production. This approach, using hybrid energy generation in a MVDC microgrid, offers many advantages. These include possible improvements in efficiency, reliability and installation cost compared to a more typical state-of-the-art AC distribution configuration. It also eliminates the need for transformers, which have recently been subject to price volatility and availability concerns. This study highlights the practical feasibility of MVDC distribution networks for integrating various energy sources, offering improved efficiency and reduced system complexity compared to conventional AC-based solutions. Future work will focus on enhancing fault protection strategies, scaling the system to larger renewable installations, and conducting hardware implementation at the National Renewable Energy Laboratory's (NREL) Flatirons Campus (FC). In the sections that follow we show that a DC Collection and Distribution System (DC CDS) reduces the losses associated with the electrical conversion / distribution process relative to a state-of-the-art AC approach, improving overall efficiency by 5%. On the qualitative side, reducing the number of conversion stages is likely to improve reliability, reduce capital investment cost, and enable simpler control algorithms to be used, and reduced risk of instabilities and malfunctions.

08 HYDROGEN↗