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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 OSTI2025

Tunable Metasurface External-Cavity Quantum Cascade Lasers up to 5.74 THz

Vertical-external-cavity surface-emitting lasers based on amplifying quantum-cascade metasurfaces are demonstrated in the 5–6 THz range for the first time. Enhanced parasitic coupling to lossy surface modes requires updated design guidelines, while elevated losses and lower available material gain limit the scaling of the metasurface period from previous designs. A series of metasurface devices with varying periods employing both uniform and focusing metasurfaces is fabricated and characterized. Reducing the metasurface period below 70% of the free-space wavelength enables devices with superior performance, achieving pulsed operation up to 5.74 THz with peak output powers of 1.3 mW, maximum operating temperatures up to 83 K, and continuous-wave operation up to 54 K with 23 μW of output power. In the best case, single-mode tuning from 5.23–5.73 THz, which corresponds to a 9.1% fractional tuning, is realized with near-Gaussian far-field profiles maintained across the entire range. Finally, these results establish quantum cascade vertical-external-cavity surface-emitting lasers as promising candidates for high-frequency local oscillator applications in heterodyne spectroscopy.

gallium arsenide↗
DOE OSTI2026

Mechanistic Understanding of Interphase-driven Aging in Silicon Anodes

Conventional solid electrolyte interphases (SEIs) strongly adhere to micro-silicon (µ-Si) and crack under volume changes, causing poor cycling performance. Nano-silicon improves cycling performance but remains costly with limited calendar life. Here potentiostatic ageing tests demonstrate that both calendar and cycle ageing are governed by SEI cracking and dissolution with different relative contributions. When the system is not dominated by SEI dissolution, the relative calendar life of Si anodes could correlates positively with their cycle life. LiF-rich SEI that enables long cycle life in µ-Si is therefore expected to enhance calendar life as well. Using this framework, we screened electrolytes, SEIs and electrodes and validated them with full-cell storage. LiF-rich SEI minimizes cracking and dissolution, enabling μ-Si to achieve excellent calendar life, whereas nano-silicon suffers from SEI dissolution and needs reduced electrolyte–electrode contact for better calendar life. This work clarifies calendar-ageing behaviour and accelerates electrolytes and SEI development for long-life Si anodes.

Johnson, Christopher S.↗
DOE OSTI2024

Autonomous phototaxis of hydrogel swimmers

The design of synthetic soft matter capable of emulating the complex behaviors of living organisms, such as sensing and adapting to their environment, remains an important challenge in developing biomimetic materials. Functionalized hydrogels are ideal candidates for such materials since they are highly responsive to their environment and can be operated in water. In this work, we investigate a hybrid bonding hydrogel composed of peptide amphiphile supramolecular nanofibers covalently attached to a photoresponsive network, in which high-aspect-ratio ferromagnetic nanowires are aligned along the length of the sample, designed to swim under oscillating magnetic fields. This hybrid hydrogel swimmer can autonomously swim toward a light source by utilizing photoinduced interactions between supramolecular and covalent networks reminiscent of phototactic swimming in living systems. Using a combination of experimental techniques and a continuum model incorporating photochemistry, magnetoelasticity, and hydrodynamics, we explain the swimming mechanism and predict phototactic behavior. Our work highlights the potential role of hybrid bonding polymers, which leverage the interplay between supramolecular assemblies and covalent networks. We demonstrate how these polymers can be tailored to react dynamically to their environment, paving the way for developing intelligent and autonomous robotic systems.

Science & Technology - Other Topics↗
DOE OSTI2023

Smart Droplets Stabilized by Designer Surfactants: From Biomimicry to Active Motion to Materials Healing

The science and technologies of emulsion droplets have been a long‐term focus of extensive research endeavors for their practical utility across a breadth of industries, including pharmaceutical products, oil recovery processes, and the food sciences. However, with advances in materials chemistry and characterization tools, new emerging areas are arising with a focus on “smart droplets”. The versatility of emulsion droplets across is based on their ability to partition and create isolated systems with properties defined by the liquid–liquid interface, while preparative routes allow manipulation of droplet size, stability, and encapsulated contents. As described in this article, significant efforts are being devoted to creating new types of droplets by “activating” this interface through the incorporation of reactive structures that trigger droplet response to applied or environmental stimuli (e.g., pH, temperature, salt, or external fields). Moreover, parallels between droplets and live cells inspire efforts to conceive systems that resemble biological motifs or that can produce cellular behaviors that imitate biology (e.g., swarming, communication, or motion). Here, the authors highlight recent advances in smart droplets, with emphasis on organic, polymer, and/or particle surfactants that give rise to inter‐droplet communication (via aggregation, fusion, division, or mass transfer), droplet vehicles for controlled delivery, autonomous droplet motion, and tunable emulsion inversion. Especially emphasized is the macromolecular design to produce reactive and functional surfactants, which are crucial to responsive droplet behavior and their underlying mechanisms. More generally, the exquisite interplay between materials science and biology inspires the review of this research area that provides unique opportunities for insight and inspiration into the capabilities of new droplet designs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Stoichiometry dependent properties of cerium hydride: An active learning developed interatomic potential study

Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and ab initio approaches are not computationally feasible for many properties such as melting and low temperature diffusion. Therefore, we develop a machine-learned interatomic potential for cerium hydride that is valid for H to Ce ratios from 2.0 to 3.0. A query-by-committee active learning approach is used to develop the training set. Leveraging classical molecular dynamics simulations, we assess a range of properties and provide fundamental mechanisms for the trends with stoichiometry. Finally, a majority of the properties follow the trend of lattice contraction, being governed by the stronger lattice binding induced by adding octahedral atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Assessing the Impact of a Forest Canopy on Near-Surface Wind Statistics

Representing the forest canopy in atmospheric numerical models should improve simulated winds within and above the canopy up to a few hundred meters above the ground. Here, in this study, we implement a forest canopy parameterization into the Weather Research and Forecasting (WRF) Model in a large-eddy simulation (LES) mode by applying drag forces across multiple layers within the canopy height. We use unique observations from the Lidar Experiments for Assessing Flow over Forests (LEAFF) field campaign at the Wind River Experimental Forest (WREF) in the U.S. Pacific Northwest to evaluate model performance. In a 2-day case study, the canopy parameterization improved wind predictions both within and above the canopy, particularly during the daytime and at finer grid resolution. Without it, winds were frequently overpredicted above the canopy. Similarly, derived quantities such as the wind shear index also yielded estimates closer to observations with the canopy parameterization implemented. These findings suggest that representing the canopy using drag forces alone can improve simulated mean winds up to 200 m above the surface. Furthermore, second-order statistical moments of wind were more sensitive to canopy density than first-order moments, especially during the daytime. This increased sensitivity and the improved daytime performance in wind speed—evidenced by the lowest bias from observations (3% compared to 20% over diurnal cycle)—imply that winds above the canopy layer are strongly influenced by how well turbulence above the canopy is modeled. The results of this study can serve as a foundation for parameterizing forest canopy effects in coarser weather forecast models.

Energy - Wind↗
DOE OSTI2025

First in operando transient grating spectroscopy measurements on tungsten during high flux plasma operation in PISCES-RF

This work details the construction and first in operando transient grating spectroscopy measurements conducted on PISCES-RF during plasma operation. A preliminary study on a tungsten sample with varied plasma species (Ar and D 2 ), ion flux (4 × 10 21 to 6 × 10 22 ion/m 2 /s), ion energy (5 to 80 eV), and surface temperature (20 to 200 °C) is presented. Prior to plasma exposure, the thermal diffusivity and surface acoustic wave (SAW) speed, (6.9 ± 0.2) × 10 −5 m 2 /s and (2.66 ± 0.02) km/s, were measured in situ with a thermal grating period of 12.5 μm. During Ar plasma exposure, these two quantities vary according to the sample surface temperature. At low flux and varied ion energy, D 2 plasma exposure also results in thermal diffusivity and SAW speed varying with surface temperature alone. At high flux, D 2 plasma exposure results in no convincing change to the thermal diffusivity, but the SAW speed is reduced. After returning to 20 °C, post plasma exposures, the thermal diffusivity and SAW speed almost recover to the initial value prior to exposure.

Surface acoustic wave SAW↗
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 OSTI2008

Vehicle Technologies Program: Energy Storage R&D (2008 Annual Progress Report)

One of the primary objectives of the Energy Storage effort is the development of durable and affordable advanced batteries (and ultracapacitors) for use in a full range of vehicle applications, from start/stop to full-power HEVs, EVs, and PHEVs. The battery technology development activity spans three areas: system development of full battery systems; benchmark testing of emerging technologies in order to remain abreast of the latest industry developments; and Small Business Innovative Research (SBIR) to fund early-stage R&D for small businesses/entrepreneurs.

25 ENERGY STORAGE↗
DOE OSTI2025

Nuclear quantum effects in molecular liquids across chemical space

Abstract Nuclear quantum effects (NQEs) influence many physical and chemical phenomena, particularly those involving light atoms or occurring at low temperatures. However, their impact has been carefully quantified in few systems-like water-and is rarely considered more broadly. Here we use path-integral molecular dynamics to systematically investigate NQEs on thermophysical properties of 92 organic liquids at ambient conditions. Depending on chemical constitution, we find substantial impact across thermal expansivity, compressibility, dielectric constant, enthalpy of vaporization, and notably molar volume, which shows consistent, positive quantum-classical differences up to 5%; similar, less pronounced trends manifest as isotope effects from deuteration. Using data-driven analysis, we identify three features-molar mass, classical hydrogen density, and classical thermal expansivity-that accurately predict NQEs and facilitate understanding of how characteristics like branching and heteroatom content influence behavior. This work highlights the broad relevance of NQEs in molecular liquids, while also providing a conceptual and practical framework to anticipate their impact.

Science & Technology - Other Topics↗
DOE OSTI2026

Formation of Bimetallic Nanoparticles via Exsolution Using a Reducible Metal Oxide Capping Layer

Bimetallic nanoparticles are promising catalysts that can improve performance in heterogeneous catalysis and solid-state electrochemistry. Exsolution is a useful method for forming such nanoparticles; however, it is limited by the elements present within the host oxide lattice. Here, in this work, we develop and demonstrate a strategy to form bimetallic particles from La 0.5 Sr 0.5 Ti 0.94 Ni 0.06 O 3 (LSTN) exsolution and using a reducible SnO 2 capping layer, expanding the range of elements available for bimetallic nanoparticle formation. Using this capping layer strategy, we formed nickel–tin (Ni 0 –Sn 0 ) bimetallic nanoparticles via exsolution. We used in situ near-ambient pressure X-ray photoelectron spectroscopy to monitor surface chemical changes during exsolution, showing that first, SnO 2 volatilized. This SnO 2 loss exposed the perovskite surface of LSTN to reducing conditions, which induced Ni exsolution, and compounded with SnO 2 reduction led to the formation of bimetallic Ni 0 –Sn 0 particles. To evaluate the associated microstructural evolution, we measured grazing incidence small-angle X-ray scattering (GISAXS), which confirmed the loss of the SnO 2 capping layer, and scattering simulations suggested the formation of bimetallic particles. We confirmed the bimetallic nanoparticle composition and morphology by Auger spectroscopy and scanning transmission electron microscopy. The resulting bimetallic nanoparticles were smaller and more thermally stable than the monometallic Ni counterparts on LSTN. This capping layer and exsolution approach allow synthesizing multimetallic nanoparticles and can be applied to other reducible metal oxides and perovskite hosts, broadening the compositional space for advanced catalytic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Improved high-gradient performance for medium-velocity superconducting half-wave resonators: Surface preparation and trapped flux mitigation

A development effort to improve the performance of superconducting radio-frequency half-wave resonators (SRF HWRs) is underway at the Facility for Rare Isotope Beams (FRIB), where 220 such resonators are in operation. Our goal was to achieve an intrinsic quality factor (𝑄 0 ) of ≥ 2 × 10 10 at an accelerating gradient (𝐸 acc ) of 12 MV/m. FRIB production resonators were prepared with buffered chemical polishing. First trials of electropolishing (EP) and post-EP low-temperature baking of FRIB HWRs allowed us to reach higher gradient (15 MV/m, limited by quench) with a higher quality factor at high gradient, but 𝑄 0 was still below our goal. Trapped magnetic flux during the Dewar test was found to be a source of 𝑄 0 reduction. Three strategies were used to reduce the trapped flux: (i) adding a local magnetic shield (LMGS) to supplement the “global” magnetic shield around the Dewar for reduction of the ambient magnetic field; (ii) performing a “uniform cooldown” (UC) to reduce the thermoelectric currents; and (iii) using a compensation coil to further reduce the ambient field with active field cancellation (AFC). The LMGS improved the 𝑄 0 , but not enough to reach our goal. With UC and AFC, we exceeded our goal, reaching 𝑄 0 = 2.8 ×10 10 at 𝐸 acc = 12 MV/m.

Cryogenics & vacuum technology↗
DOE OSTI2026

The impact of chemistry on anion migration in bixbyite-structured lanthanide oxides

This manuscript describes atomistic calculations of oxygen vacancy and interstitial migration in bixbyite structured lanthanide oxides. We examine two types of compounds, one in which only one type of lanthanide cation is present and a second class in which two lanthanides are present in a 3:1 ratio as dictated by the symmetry of the bixbyite crystal structure. Using temperature accelerated dynamics and the nudged elastic band method, we quantify the role of chemistry on the energy barriers for the most important pathways for both vacancy and interstitial migration. We then analyze the impact of these variations on the overall diffusivity of each defect, quantifying the contribution of each pathway using the theory of kinosons. We find that vacancy mobility can vary by as much as three orders of magnitude through changes in chemistry at 500 K. Changes in interstitial mobility are more modest but can still vary by an order of magnitude. This points to the ability to tune the mass transport characteristics of these compounds through appropriate choices in chemistry. We have also included supplementary information containing the atomic structures of the relevant pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Adsorption of hydroxamic acid ligands for improved extraction of rare earth elements from monazite ores

Efficient separation of rare earth element (REE) ores via froth flotation requires the development of novel ligands with enhanced adsorption capacity and selectivity. To realize these advances, understanding the mechanisms underlying interactions between the ligand and mineral surfaces is essential. This study systematically evaluates the adsorption behavior of alkyl- and aromatic alkyl-substituted hydroxamic acid ligands on monazite surfaces using complementary spectroscopic techniques, including UV–visible (UV–vis) spectroscopy, Raman spectroscopy, infrared spectroscopy, and vibrational sum frequency generation (SFG) spectroscopy, together with the ab initio molecular dynamics (AIMD) simulations. Among the studied ligands, octanohydroxamic acid (OHA) and 4-ethoxy-N,2-dihydroxybenzamide (EDHBA) exhibit high adsorption capacity under basic pH (8–10) by forming multilayers on the surface. OHA has a higher equilibrium adsorption capacity compared to EDHBA, but it forms a less stable multilayer susceptible to disruption in the presence of interfering ions. AIMD results show that OHA adopts a single stable chelating geometry, while EDHBA exhibits multiple binding modes involving distinct interactions with La surface atoms and phosphate-bound oxygens, resulting in more complex adsorption kinetics. The variations in surface binding and intermolecular interactions observed between alkyl and aromatic molecules influence the differences in adsorption kinetics, equilibrium adsorption capacities on the mineral surface, and their flotation performance. This work provides valuable insight into the adsorption mechanism of ligands at mineral interfaces, which is crucial for guiding the design of new ligands with enhanced separation performance.

Zhou, Muchu [ORNL] (ORCID:0000000182650215)↗
DOE OSTI2024

Thermal Bekenstein-Hawking entropy from the worldsheet

We define and compute the leading sphere diagram contribution to the entropy of the BTZ black hole supported by Kalb-Ramond flux in bosonic string theory. In a winding condensate description, integrating exactly over the constant mode for the radial direction of AdS 3 reduces the problem to one of the correlation functions of winding operators in the free theory. The volume of the residual PSL(2,ℂ) gauge group of the sphere is canceled by the action of conformal transformations on the winding interaction insertions. We formulate a precise version of the replica trick in terms of (infinitesimally) non-integer winding condensates to produce the entropy of the BTZ black hole. The resulting entropy can be calculated from the one-point function of a non-local operator on the worldsheet.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Understanding Photovoltage Deficits in Electrochemically Grown Tin Sulfide (SnS) Thin-Film Photovoltaic Devices

Tin­(II) sulfide (SnS) is an earth-abundant semiconductor with a direct optical bandgap of ca. 1.1 eV, which makes it a promising absorber material for thin-film photovoltaic (PV) devices. However, existing devices have significant photovoltage deficits, which may be related to the anisotropic structure of the layered Herzenbergite SnS crystal structure. Here, we explore electrochemical deposition as a near room temperature path to oriented SnS crystal films on Mo and FTO substrates and employ vibrating Kelvin probe surface photovoltage (SPV) spectroscopy and J–V measurements to identify conversion losses in them. According to grazing-incidence X-ray diffraction and SEM, the SnS films consist of crystalline microplates with preferred orientation in the [111] and [001] directions. The bare SnS films produce only small and irreversible surface photovoltage signals, due charge trapping and recombination at the SnS surfaces, but addition of a CdS buffer layer lowers the charge recombination rate by 2 orders of magnitude and increases both the photovoltage and its reversibility due to the formation of a p-SnS/n-CdS junction. According to SPV, the FTO/SnS back interface (but not the Mo/SnS interface) forms a detrimental p–n junction that hinders hole transfer. Additional shunting through the relatively open microcrystal SnS layers and a lower conductivity of the FTO substrate explain the low power conversion efficiencies of the final devices (0.18 and 0.10% for the Mo and FTO substrates). Altogether, this work establishes a low-temperature path for the fabrication of crystalline SnS film-based solar cells and identifies the bottlenecks that limit high photoconversion efficiency.

deposition↗
DOE OSTI2026

Development of Novel Combustion Codes for Supercritical CO2 Combustion: Cooperative Research and Development Final Report, CRADA Number CRD-20-17182

The Allam-Fetvedt Cycle, a novel supercritical CO2 (sCO2) power cycle developed by 8 Rivers Capital, LLC, generates low-cost power from fossil fuels while capturing combustion-CO2. This cycle employs high-temperature oxy-combustion using sCO2 as the working fluid, leading to a challenging environment for materials. The most critical component for reliable deployment of this technology is the combustor-turbine interface. In the proposed partnership between NREL and 8 Rivers, we will develop a simulation-based tool to provide key design inputs for defining the materials and geometries required in this critical area.

09 BIOMASS FUELS↗
DOE OSTI2024

RMCProfile7 : reverse Monte Carlo for multiphase systems

This work introduces a completely rewritten version of the programRMCProfile(version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature ofRMCProfile7is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.RMCProfile7is freely available for download at https://rmcprofile.ornl.gov/.

Chemistry↗