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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Accelerating Combustion and Surface Chemistry Simulations

Design of modern combustion systems relies on computer models to predict how changes in design will affect performance. These models have largely displaced previous methods that rely on the designer’s intuition or costly and time-consuming physical testing. By using improved models, design cycles can be shortened, and cleaner and more efficient combustion devices can be created. This project aims to improve computer simulations of transportation fuels with the goal of making these simulations faster and more accurate for predicting combustion in vehicles.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Geochemistry and Strontium Isotopes for Coal Creek Watershed, Colorado, 2021-2022

The geochemistry and strontium isotope data for Coal Creek Watershed, Colorado, consists of cation, anion, and 87Sr/87Sr isotope values from samples collected at 8 stream location along Coal Creek, samples from two groundwater springs within the watershed, and a shallow subsurface piezometer. All stream and spring samples were collected between June and October, 2021, and the shallow, near stream piezometer sample was collected in July of 2022. These data were collected to evaluate how groundwater contributions to Coal Creek originating from shallow vs deep flow paths respond seasonal drying. Understanding of groundwater-surface water interactions in montane systems in critical for the future of water availability in the Western US as groundwater contributions are expected to become more important for sustaining summer stream flows. This data package contains: (1) a csv of all cation samples; (2) a csv of all anion samples; (3) a csv of all 87Sr/87Sr isotope samples; and (4) a csv of locations for each sampling site. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

NOVEL METHODS FOR IN SITU HIGH DENSITY SURFACE CLEANING SCRUBBING OF ULTRAHIGH VAC LONG NARROW TUBES TO REDUCE SECONDARY ELECTRON YIELD AND OUT GASSING

This project developed new methods for cleaning the inside surfaces of very long, narrow vacuum tubes used in particle accelerators. Traditional cleaning approaches are expensive, slow, or difficult to implement in accelerator tunnels. We designed and tested a portable plasma discharge cleaning system that uses lower-cost microwave and magnetron technologies to reduce outgassing and secondary electron emission from stainless steel and copper surfaces. The system, called the Plasma Discharge Test System (PDTS), allows accelerator components to be scrubbed more efficiently, which can improve performance and reduce maintenance costs for research and industrial applications.

POOLE, JOE HENRY [PRESIDENT]↗
DOE OSTI2026

Toward Fully Soft and Multifunctional Shape Sensing via Optical Waveguide Arrays

For soft bodies, surface deformation and pressure provide proprioceptive and exteroceptive information, including body configuration, body compliance, and external forces. We develop a sheet sensor with a fully soft sensing surface that provides surface shape reconstruction using optical waveguide arrays. The waveguides are fabricated to achieve a tunable linear response to bi‐directional bending curvature, and the waveguide arrays are configured to differentiate between ambiguous shapes. We characterize the waveguide performance, relating curvature sensitivity to the core's surface roughness. Synergy of waveguide responses reduces the number of sensing elements required and achieves damage resilience. Using waveguide sensitivity to pressure, we also demonstrate feasibility for exteroception. We demonstrate the multifunctional sensing capability by wrapping the sheet around an upper arm, showcasing joint motion and external force sensing. Integrated into or applied onto surfaces of robotic or living systems, this design can be implemented in applications such as virtual reality, teleoperation, physical therapy, and soft robotics.

Yu, Qifan [Department of Mechanical Engineering Ma↗
DOE OSTI2025

Broad range material-to-system screening of metal–organic frameworks for hydrogen storage using machine learning

Hydrogen is pivotal in the transition to sustainable energy systems, playing major roles in power generation and industrial applications. Metal–organic frameworks (MOFs) have emerged as promising mediums for efficient hydrogen storage. However, identifying potential candidates for deployment is challenging due to the vast number of currently available synthesized MOFs. This study integrates molecular simulations, machine learning, and techno-economic analysis to evaluate the performance of MOFs across broad operation conditions for hydrogen storage applications. While previous screenings of MOF databases have predominantly emphasized high hydrogen capacities under cryogenic conditions, this study reveals that optimal temperatures and pressures for cost minimization depend on the raw price of the MOF. Specifically, when MOFs are priced at $15/kg, among the 9720 MOFs tested, 9692 MOFs achieve the lowest cost at temperatures between 170 K and 250 K and a pressure of 150 bar. Under these optimal conditions, 362 MOFs deliver a lower levelized cost of storage than 350 bar compressed gas hydrogen storage. Furthermore, this study reveals key material properties that result in low system cost, such as high surface areas (>3000 m2/g), large void fractions (>0.78), and large pore volumes (>1.1 cm3/g).

Hydrogen storage↗
DOE OSTI2026

Mauka Energy FEVER Tool Dataset

Mauka Energy’s dataset, developed under the Forestry Electric Vehicle Energy Routing (FEVER) project and funded by the U.S. Department of Energy’s Small Business Innovation Research program, is a high-resolution geospatial resource designed to support energy modeling for electric log trucks in complex forestry environments. The dataset integrates detailed spatial and road network data to enable accurate simulation of vehicle performance across varied terrain. At its core, the dataset incorporates lidar-derived elevation models, road alignments, and surface classifications from Oregon State University’s McDonald-Dunn Research Forest. These data capture fine-scale variations in slope, curvature, and surface conditions across forest road systems, allowing for vehicle-level analysis of energy consumption and recovery. The dataset also includes data collected on the surrounding public and private road networks in Benton County, Oregon, used in real-world haul routes. These connecting segments provide critical context for modeling transitions between forest operations and regional transportation infrastructure, incorporating attributes such as grade profiles, elevation change, and speed constraints. This combined dataset underpins the development of Mauka Energy’s rolldown tool, which quantifies energy use and regenerative braking potential on downhill and variable-grade segments. By leveraging high-resolution terrain and road data, the FEVER project enables more accurate assessment of electric vehicle feasibility and performance in forestry applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Hydrogen Adsorption, Reactivity, and Catalysis on Colloidal Iron Carbide Nanoparticles

Supported iron carbide particles have long served as catalysts for CO hydrogenation (the Fischer Tropsch synthesis, FTS) and continue to be attractive. Despite this, little is known about their chemistry. Reported here is a colloidal Fe x C nanoparticle (NP) model system that allows direct observation of surface hydrogen and CO, as well as quantification of the surface H. Dodecylamine-capped Fe x C NPs (DDA-Fe x C NPs) were synthesized through solution-phase carburization of Fe NPs and form stable colloids in low-polarity organic solvents. Treatment of these colloids with H 2 or D 2 produced highly hydrogenated materials, and FTIR spectra of DDA-Fe x C-D n showed that most of the D binds to carbides, with at least four distinct v(C-D) modes. The surface C-H(D) bonds were all reactive, transferring hydrogen to alkenes and other reagents in solution. Titration and ICP measurements showed a 0.17:1 ratio of added H:total Fe, or roughly. 40 H per 1.8 nm DDA-Fe x C NP. Conversely, CO was preferentially bound to surface Fe sites, with FTIR spectra showing a single broad v(CO) that shifted with CO coverage or co-adsorption of H 2 . The DDA-Fe x C NPs were active catalysts for both olefin hydrogenation and the FTS, under mild conditions and without catalyst pre-treatment. The CO hydrogenation reactions yielded a broad distribution of long-chain linear paraffins and olefins. Though quantitative comparisons with typical FTS results are not possible because of our use of sealed batch reactors and other factors, the observations of high catalytic reactivity demonstrate the relevance of this model system to iron-carbide catalysis. DFT calculations on model slab surfaces with varying iron carbide stoichiometries revealed that the thermodynamically preferred surface adsorption sites are C for H ads and Fe for CO ads . A variety of binding sites and binding energies were found for each adsorbate. We are unaware of previous studies indicating that a diverse array of C-H bonds is the primary source of reactive H on iron carbides. Experimentally, the diversity of *C-H sites was evident in reactions with H-atom donors and abstractors of different strengths, from both the reaction stoichiometries and IR spectra. The different surface–H binding energies correlate with the v(C-D) stretching frequencies. Furthermore, these insights into complex iron carbide surfaces and catalysis could assist catalyst design, and they showcase the importance of stoichiometric studies of reaction intermediates.

08 HYDROGEN↗
DOE OSTI2024

Improvements in Optical Surface Measurement Using Reflected Computer Vision Targets

Since 2021, NREL has been developing a system to measure heliostats by measuring the deflection of printed computer vision targets, called the Reflected Target Non-intrusive Assessment (ReTNA) [6], [7]. While this system will have lower resolution than a fringe deflectometry system, it has several important advantages that make it a complimentary technology: 2D surface slope measurement can be generated from a single image, it can operate in ambient lighting, target points can be directly located in 3D space with photogrammetry allowing for a non-flat target, and it's well suited to using a smaller target, and multiple images to measure larger optical surfaces. ReTNA has undergone several significant changes and improvements, described below. This talk will summarize new system layouts designed for commercial use, new computer vision algorithms used to automate the analysis process and validation campaigns for the ReTNA software.

computer vision↗
DOE OSTI2024

Extraordinary phase transition revealed in a van der Waals antiferromagnet

While the surface-bulk correspondence has been ubiquitously shown in topological phases, the relationship between surface and bulk in Landau-like phases is much less explored. Theoretical investigations since 1970s for semi-infinite systems have predicted the possibility of the surface order emerging at a higher temperature than the bulk, clearly illustrating a counterintuitive situation and greatly enriching phase transitions. But experimental realizations of this prediction remain missing. Here, we demonstrate the higher-temperature surface and lower-temperature bulk phase transitions in CrSBr, a van der Waals (vdW) layered antiferromagnet. We leverage the surface sensitivity of electric dipole second harmonic generation (SHG) to resolve surface magnetism, the bulk nature of electric quadrupole SHG to probe bulk spin correlations, and their interference to capture the two magnetic domain states. Our density functional theory calculations show the suppression of ferromagnetic-antiferromagnetic competition at the surface is responsible for this enhanced surface magnetism. Our results not only show counterintuitive, richer phase transitions in vdW magnets, but also provide viable ways to enhance magnetism in their 2D form.

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

Evaluation of dynamical downscaling in a fully coupled regional earth system model

A set of decadal simulations has been completed and evaluated for gains using the Regional Arctic System Model (RASM) to dynamically downscale data from a global Earth system model and two atmospheric reanalyses. RASM is a fully coupled atmosphere–land–ocean–sea ice regional Earth system model. Nudging to the forcing data is applied to approximately the top half of the atmospheric domain. RASM simulations were also completed with a modification to the atmospheric physics for evaluating changes to the modeling system. The results show that for the top half of the atmosphere, the RASM simulations follow closely to that of the forcing data, regardless of the forcing data. The results for the lower half of the atmosphere, as well as the surface, show a clustering of atmospheric state and surface fluxes based on the modeling system. At all levels of the atmosphere the imprint of the weather from the forcing data is present as indicated in the pattern of the annual means. Biases, in comparison to reanalyses, are evident in the Earth system model forced simulations for the top half of the atmosphere but are not present in the lower atmosphere. This suggests that bias correction is not needed for fully coupled dynamical downscaling simulations. While the RASM simulations tended to go to the same mean state for the lower atmosphere, there are a differences in the variability and changes of weather patterns across the ensemble of simulations. These differences in the weather result in variances in the sea ice and oceanic states.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Self-Assembly Driven Microlithography via Near-Infrared Light Activation

Current vat photopolymerization (VP) relies on UV or visible light to start the rapid crosslinking of liquid photocurable resins into 3D-printed structures. Here, we develop a self-assembly-driven photopatterning approach to photothermally generate polymeric solids by combining thermoplasmonic nanoparticles and thermoresponsive polymers, in which near-infrared (NIR) light activates thermoplasmonic heating of nanoparticles, triggering the irreversible self-assembly of thermoresponsive polymers into insoluble mesoglobules. A small amount of thermal initiator and crosslinker leads to irreversible self-assembly of polymer nanocomposites. NIR light offers deeper penetration and reduced scattering compared to UV, enabling more uniform curing of thicker or filled materials and expanded process control for composites or opaque systems. Thermoplasmonic heat generation is achieved using surface-modified gold nanorods (AuNRs) with a longitudinal localized surface plasmon resonance peak in the NIR region. Key variables such as polymer composition, molecular weight, physical interactions at the nanoparticle–polymer interface, which can be tuned by surface functionalization, AuNR concentration, and pH can be used to tailor the assembly behavior of these systems, including photothermal effect, flocculation, and cloud point temperature, and the mechanical properties of the final structures. Collectively, these results highlight a platform for photothermally-driven microlithography of polymer solids with diverse, tunable macroscopic properties, enabled by low-energy NIR light-activated self-assembly.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Efficacy of underground aggregate infiltration beds under a permeable pavement system

Urban areas often face significant flooding challenges due to impermeable surfaces that exacerbate stormwater runoff, making effective stormwater management essential. This study demonstrated that combining pervious concrete pavement systems with underground aggregate storage beds and rain gardens can significantly enhance water infiltration and drainage efficiency, providing valuable insights for designing low-impact development strategies in flood-prone regions.

Haselbach, Liv [Lamar Univ., Beaumont, TX (United ↗
DOE OSTI2024

LES simulations of a vacuum membrane distillation channel with geometric alterations

3D LES simulations were carried out to study the performance of a vacuum membrane distillation module. A wiggly wall profile with/without embedded stiffeners was considered to alleviate axial and radial temperature polarization, the cause of performance decrease in membrane distillation. Results of the flow field show the wiggles create unsteady vortex shedding inducing intense mixing in the channel. Vortex shedding intensity increases as the Reynolds number increases or stiffeners are added. 3D results show a 56% improvement in flux when moving from a flat sheet membrane to a wiggly membrane with stiffeners at a constant Reynolds number, corresponding to an improvement from 11.7 to 41.7 in the Nusselt number, showing that the alterations improved the flux performance by enhancing the heat transfer along the membrane surface and therefore alleviating temperature polarization, a critical bottleneck in membrane distillation systems. Further, a merit criterion was defined based on the Nusselt number and friction factor, and a 40% increase in merit was shown switching from a flat to a wiggly channel, while a 97% merit increase was seen going from flat to wiggly with stiffeners. A 42% enhancement in the flux was also seen moving from a straight channel to a wiggly channel at a higher Reynolds number which highlights the importance of strategically choosing the mass flow rate, as well as inducing flow separation and vortex shedding in the channel to promote mixing and dissipate the thermal boundary layer. The variation in results between the wiggly module with stiffeners and the wiggly module at high Reynolds numbers suggests enhancing mixing structures can be more impactful on flux for this geometry than increasing the flow rate to a turbulent/transitional regime. However, both are preferable for peak system flux performance. Furthermore, a 2D approximation was used to perform simulations on more extended channels to examine the length degradation. The modules with wiggly channels performed at the same flux level with a doubling of the length. On the other hand, the flat sheet modules experienced length degradation by temperature polarization and dropped in flux yield by around 13% of the short-channel value. This work illustrates that modeling the system and understanding how the performance decreases as the membrane surface area increases are critical for a larger module (scaling up from a lab to a prototype module) to maintain high flux performance.

42 ENGINEERING↗
DOE OSTI2026

Materials Studies of Niobium Thin Films for Quantum Circuit Applications: Progress and Challenges

Niobium (Nb) films have emerged as a crucial material in the development of superconducting qubits, which are key components in quantum computing technology. Here, this review provides a comprehensive examination of Nb films from a materials perspective, focusing on their intrinsic properties, fabrication methods/techniques, and their influence on qubit performance, particularly through surface and interface driven loss mechanisms. We discuss the key material properties that are essential for qubit operation. Various deposition techniques for Nb thin films, such as sputtering, evaporation, molecular beam epitaxy, and atomic layer deposition, are explored, alongside their impact on film quality, uniformity, and qubit performance. Additionally, the influence of surface roughness, thin-film thickness, and substrate materials on quantum coherence is analyzed. Challenges such as defects and material degradation in Nb films are reviewed, along with strategies to mitigate these issues. Finally, we present the latest advancements and future directions in Nb film research, including potential improvements to enhance qubit coherence and scalability for large-scale quantum computing systems. Ultimately, a deeper understanding of surface and interface phenomena is essential for pushing the limits of qubit performance and realizing next-generation quantum technologies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Exploring the impact of surface topography on Rayleigh-Bénard dry convection in the Pi cloud chamber using OpenFOAM: In cylindrical and rectangular geometries

The Pi convection-cloud chamber can generate steady-state turbulence in both rectangular and cylindrical shapes via Rayleigh-Bénard convection (RBC) by maintaining warm bottom and cold top surfaces. Although most experiments in the Pi chamber were conducted in cylindrical shapes, all previous Pi chamber simulations were conducted in a rectangular shape due to the limitations of those models to discretize a cylindrical domain when using the finite difference method therein. Here, we use OpenFOAM, an open-source finite-volume-based Computational Fluid Dynamics (CFD) software package, to conduct Large-Eddy Simulation (LES) of dry RBC in the Pi chamber at high Rayleigh numbers (10 8 to 10 9 ). Results show that large-scale circulation (LSC) direction varies in the chamber with a constant side wall temperature. Imposing a slight temperature imbalance at the side wall ranging from 0.1 to 0.7 degrees can lock the LSC, aligning better with Pi chamber observations, particularly at higher Rayleigh numbers. In addition, we examine the impact of surface topography on LSC and heat transfer in RBC systems within cylindrical and rectangular shapes under varying conditions. Results show that roughing top/bottom surfaces by adding bars of a few tens millimeters height can strengthen thermal plumes and enhance temperature fluctuations in the chamber. Furthermore, we observe that different bar height configurations lead to notable changes in LSC orientation and thermal stratification, highlighting the complex interactions between surface features and convection patterns. This finding highlights how surface topography and chamber geometry affect Rayleigh-Bénard convection, improving understanding of turbulent heat transfer and atmospheric boundary-layer processes. Direct Numerical Simulations (DNS) are also conducted to validate LES results. In conclusion, while LES effectively captures qualitative behaviors seen in DNS, it tends to underestimate velocity variances near walls, illustrating a trade-off between computational efficiency and accuracy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Experimental confirmation of the magnetic ordering transition induced by an electronic structure change in the metallic triangular antiferromagnet Co 1/3⁢ TaS 2

We report angle-resolved photoemission spectroscopy (ARPES) studies combined with DFT+DMFT calculations to confirm that the magnetic ordering vector transition from Q=(1/2,0,0) to Q=(1/3,0,0) in the metallic triangular antiferromagnets Co 1/3±𝜀⁢ TaS 2 (𝜀 ≈ 0.007) is induced by the electronic structure change in the system. The ARPES-measured Fermi surface (FS) maps of Co 0.325 ⁢TaS 2 show two hexagonal and one circular holelike FSs around Γ, which matches well with the triple- Q state by taking into account the contribution of nesting vectors occurring between Co 3⁢𝑑 and Ta 5⁢𝑑 orbitals. In the case of Co 0.340 ⁢TaS 2 , a new electron pocket around K appears, and the FS geometry changes as a result of the correlation effect of Co 4 ⁢S 18 tripods forming in the system. The magnetic susceptibility calculations based on the charge-self-consistent DFT+DMFT band structures and the random phase approximation indicate that the most stable magnetic ordering vector (1/2,0,0) split into (1/6,0,0) and (1/2,0,0), which is consistent with the magnetic phase transition around 𝑥=1/3 in Co 𝑥 ⁢TaS 2 .

Fermi surface↗
DOE OSTI2025

Relationship between clay minerals and microorganisms in underground hydrogen storage reservoirs: a mini review

Hydrogen (H 2 ) will play a vital role in the global shift towards sustainable energy systems. Due to the high cost and challenges associated with storing hydrogen in large quantities for industrial applications, Underground Hydrogen Storage (UHS) in geological formations has emerged as a promising solution. Clay minerals, abundant in subsurface environments, play a critical role in UHS by providing low permeability, cation exchange capacity, and stability, essential for preventing hydrogen leakage. However, microorganisms in the subsurface, particularly hydrogenotrophic species, interact with clay minerals in ways that can affect the integrity of these storage systems. Microbes form biofilms on clay surfaces, which can cause pore clogging and reduce the permeability of the reservoir, potentially stabilizing H 2 storage and limiting injectivity. Microbial-induced chemical weathering, through the production of organic acids and redox reactions, can degrade clay minerals, releasing metal ions and destabilizing the storage site. These interactions raise concerns about the long-term storage capacity of UHS, as microbial processes could lead to H 2 loss and caprock degradation, compromising the storage system’s effectiveness. This mini review aims to cover the current understanding of the interactions between clay minerals and microorganisms and how these dynamics can affect the safe and sustainable deployment of UHS .

Clark, Allison↗