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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 361 records · Page 20

Nanoscale Decoupling of Carrier-Phonon Transport in Carbon Nanotube-Halide Perovskite Heterostructures

In conventional semiconductors, electrical and thermal conductivity are typically coupled, posing a challenge in optimizing both simultaneously. Overcoming this inherent trade-off enables strategies for advancing electronic applications. Herein, a strategy is demonstrated to decouple electrical and thermal conductivity trade-off by creating heterostructures of highly conductive single-walled carbon nanotubes (SWCNTs) coated with low conductivity hybrid perovskites. Coating SWCNTs with methylammonium lead iodide perovskite results in an enhancement in electrical conductivity (408-1266 S cm-1) due to p-type doping followed by a threefold decrease of the in-plane thermal conductivity (3.3-1 W m-1 K-1), compared to pristine SWCNTs. Molecular dynamics simulations uncover phonon boundary scattering at the SWCNT/perovskite interface as well as localization of methylammonium-related and softening of the Pb-I-related phonon modes in methylammonium lead iodide perovskite decreasing the thermal conductivity.

14 SOLAR ENERGY↗

Large-area nanostructured surfaces with tunable zeta potentials

Through a refined fabrication protocol based on block-copolymer self-assembly we synthesize nanostructured surfaces with conical nanopillars of different height (60, 120, and 200 nm) in hexagonal arrays with uniform spacing (~50 nm) over large areas (>cm 2 ). While the nanostructured surfaces fabricated on silicon substrates display superhydrophilic behavior, superhydrophobic properties are attained by coating with octadecyltrichlorosilane (OTS). Negative zeta potentials for all the studied surfaces are reported by electrokinetic flow measurements with aqueous KCl solutions at different concentrations (1 and 10 mM) and pH values between 4 and 8. While the surface nanostructure reduces the zeta potential magnitude, the hydrophobic OTS coating enhances it. Experimental results can be accounted for by a site-dissociation model for the surface charge density. The reported wetting properties and zeta potential tunability makes the studied surfaces particularly relevant for applications such as energy conversion and storage, membrane-based water treatment and molecular separation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

The ab initio amorphous materials database: Empowering machine learning to decode diffusivity

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven ex- ploration and design of amorphous materials is hampered by the absence of a com- prehensive database covering a broad chemical space. In this work, we present the largest computed amorphous materials database to date, generated from sys- tematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductiv- ity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching amorphous materials provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in uni- versal machine learning potentials, impacting design beyond that of non-crystalline materials.

36 MATERIALS SCIENCE↗

High-power low-threshold graded-index separate confinement heterostructure AlGaAs single quantum well lasers on Si substrates

A high-power low-threshold graded-index separate confinement heterostructure AlGaAs single quantum well laser on Si substrates has been demonstrated for the first time by a hybrid growth of migration-enhanced molecular beam epitaxy followed by metalorganic vapor phase epitaxy. The quantum well laser showed an output power of more than 400 mW per facet under pulsed conditions. A room-temperature threshold current of 300 mA was obtained with a differential quantum efficiency of 40 percent without facet coating. The threshold current density was 550 A/sq cm for a cavity length of 500 microns. These results show the highest peak power reported to date for low-threshold lasers on Si substrates. The full width at half maximum of the far-field pattern parallel to the junction was 6 deg. Threshold current densities as low as 250 A/sq cm were obtained for lasers on GaAs substrates.

Kim, Jae-Hoon↗

Ground-Based Investigations with the Cryogenic Hydrogen Maser

The cryogenic hydrogen maser (CHM) developed at the Smithsonian Astrophysical Observatory (SAO) was designed to be functionally similar to SAO room temperature hydrogen masers with appropriate modifications made for operation at cryogenic temperatures. A schematic of the SAO CHM is shown in Figure 1, and a description of this device and its operation follows. A beam of molecular hydrogen is dissociated into atoms at room temperature. The resultant beam of atomic hydrogen is then cooled, magnetically state selected, and focused into a quartz storage bulb centered inside of a microwave cavity resonant with the hydrogen hyperfine transition at 1420 MHz. The quartz storage bulb is coated with a superfluid He-4 film, and both the bulb and cavity are maintained near 0.5 K. The maser signal is coupled out inductively and carried to room temperature via semi-rigid coaxial cable. After passing through a room temperature isolator and preamp, the maser signal is detected with a low-noise heterodyne receiver as used in the room temperature SAO hydrogen masers. The maser temperature is lowered to 0.5 K using a recirculating He-3 refrigerator. This refrigerator consists of several cooling stages: a liquid nitrogen stage at 77 K, a liquid 4He bath at 4.2 K, a pumped He-4 pot at approximately 1.7 K, and the pumped, recirculating He-3 stage at 0.5 K. The atomic hydrogen beam, state selector, storage bulb and cavity are all connected inside a single, maser vacuum chamber (MVC). This space is pumped out from below by a turbo pump. Above the MVC, an inlet to the space allows for the input of flowing superfluid 4He film. External to the MVC is a second, outer vacuum chamber (OVC), maintained for operation of the cryostat and also pumped by a turbo pump. Inside the OVC, there is radiation shielding at 77 K and 1.7 K.

Walsworth, Ronald L.↗

Rheo-electric measurements of carbon black suspensions containing polyvinylidene difluoride in N -methyl-2-pyrrolidone

Lithium-ion battery cathode slurries have a microstructure that depends sensitively on how they are processed due to carbon black's (CB) evolving structure when subjected coating flows. While polyvinylidene difluoride (PVDF), one of the main components of the cathode slurry, plays an important role in modifying the structure and rheology of CB, a quantitative understanding is lacking. In this work, we explore the role of PVDF in determining the structural evolution of Super C65 CB in N-methyl-2-pyrrolidinone (NMP) with rheo-electric measurements. We find that PVDF enhances the viscosity of NMP resulting in a more extensive structural erosion of CB agglomerates with increasing polymer concentration and molecular weight. We also show that the relative viscosity of all suspensions can be collapsed by the fluid Mason number (Mnf), which compares the hydrodynamic forces imposed by the medium to cohesive forces holding CB agglomerates together. Using simultaneous rheo-electric measurements, we find at high Mnf, the dielectric strength (Δε) scales with Mnf, and the power-law scaling can be quantitatively predicted by considering the self-similar break up of CB agglomerates. The collapse of the relative viscosity and scaling of Δε both suggest that PVDF increases the hydrodynamic force of the suspending medium without directly changing the CB agglomerate structure. These findings are valuable for optimizing the rheology of lithium ion battery cathode slurries. We also anticipate that these findings can be extended to understand the microstructure of similar systems under flow.

Mechanics↗

The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity

Non-crystalline materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven exploration and design of non-crystalline materials is hampered by the absence of a comprehensive database covering a broad chemical space. In this work, we present the largest computed non-crystalline structure database to date, generated from systematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductivity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching non-crystalline structures provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in universal machine learning potentials, impacting design beyond that of non-crystalline materials. In addition, combining diffusion trajectories from our dataset with models that predict liquidus viscosity and melting temperature could be utilized to develop models for predicting glass-forming ability.

36 MATERIALS SCIENCE↗

Multi-scale Rule-of-Mixtures Model of Carbon Nanotube/Carbon Fiber/Epoxy Lamina

A unidirectional carbon fiber/epoxy lamina in which the carbon fibers are coated with single-walled carbon nanotubes is modeled with a multi-scale method, the atomistically informed rule-of-mixtures. This multi-scale model is designed to include the effect of the carbon nanotubes on the constitutive properties of the lamina. It included concepts from the molecular dynamics/equivalent continuum methods, micromechanics, and the strength of materials. Within the model both the nanotube volume fraction and nanotube distribution were varied. It was found that for a lamina with 60% carbon fiber volume fraction, the Young's modulus in the fiber direction varied with changes in the nanotube distribution, from 138.8 to 140 GPa with nanotube volume fractions ranging from 0.0001 to 0.0125. The presence of nanotube near the surface of the carbon fiber is therefore expected to have a small, but positive, effect on the constitutive properties of the lamina.

Frankland, Sarah-Jane V.↗

Coating MCPs with AlN and GaN

A development effort underway at the time of reporting the information for this article is devoted to increasing the sensitivity of microchannel plates (MCPs) as detectors of photons and ions by coating the MCPs with nitrides of elements in period III of the periodic table. Conventional MCPs are relatively insensitive to slowly moving, large-mass ions for example, ions of biomolecules under analysis in mass spectrometers. The idea underlying this development is to coat an MCP to reduce its work function (decrease its electron affinity) in order to increase both (1) the emission of electrons in response to impingement of low-energy, large-mass ions and (2) the multiplying effect of secondary electron emission. Of particular interest as coating materials having appropriately low or even negative electron affinities are gallium nitride, aluminum nitride, and ternary alloys of general composition Al(x)Ga(1-x)N (where 0<x<1). These materials exhibit attractively high degrees of chemical, mechanical, and thermal stability plus acceptably high resistance to sputtering. The electron-excitation cross sections of these materials are expected to exceed those of several other materials (including diamond) that are, variously, in use or under development for the same purpose. Moreover, by doping these materials with silicon, one can render them partly electrically conductive, thereby suppressing the undesired accumulation of electric charge that could otherwise occur during bombardment by ions. For experiments, thin films of AlN and GaN both undoped and doped with Si were deposited on commercial MCPs by radio-frequency molecular-beam epitaxy (also known as plasma-assisted molecular-beam epitaxy) at temperatures <200 C. This deposition technique is particularly suitable because (1) MCPs cannot withstand the higher deposition-substrate temperatures used to decompose constituent compounds in some other deposition techniques and (2) in this technique, the constituent Al, Ga, and N are supplied in elemental form, so that there is no need for thermal decomposition at the substrate surface. The nitride films thus formed were, variously, amorphous or polycrystalline. The nitride films were coated with surface layers of gold <100 thick. The MCPs were tested in a standard configuration in which the output stage of a first MCP was coupled to the input stage of a second MCP. Each pair of MCPs was mounted in a standard holder that included front and back contact rings and an anode for collecting the output electrons of the second MCP. The MCP pairs were biased at potentials between 1.7 and 1.9 kV, and count rates measured after preamplification and discrimination. To enable a direct comparison, in one pair, the second MCP was uncoated while the first MCP was coated over half its surface. The coated and uncoated sides of the half-coated MCP were exposed to fluxes of argon ions at kinetic energies of 1.0 and 0.5 keV. At 1.0 keV, the count rate for the coated side was about 2.3 times greater than that for the uncoated side; at 0.5 keV, the count rate for the coated side was about 1.8 times greater than that for the uncoated side.

Bensaoula, Abdelhakim↗

Synthesis of metallic glass nanoparticles by inert gas condensation

Inert Gas Condensation (IGC) is a versatile method for the synthesis of ultrafine nanoparticles. While it has been mostly used in the synthesis of nanocrystalline particles it has also been employed in the synthesis of metallic glass nanoparticles, which can be further used in the generation of nanostructured metallic glasses, known as nanoglasses. In this work, we use molecular dynamics simulations to investigate the IGC processes leading to the synthesis of Cu 64 Zr 36 amorphous nanoparticles. We investigate the growth of nanoparticles up to 7.3 nm diameter using long simulations of up to 130 ns, under relatively low pressures in the range of 4 to 10 bars. Results indicate a significant effect of pressure on the final structure of the amorphous nanoparticles, yet no clear influence on the segregation of Cu atoms to its surface. Cu segregation occurring at all pressures results in a thin Cu rich layer, about 2.5 Å thick, that coats all nanoparticles. Here, statistics of atomic Voronoi polyhedra shows that the fraction of full icosahedra in the nanoparticles produced at 4 bars is equivalent to that of bulk metallic glasses produced by melt and quench at 10 9 K/s. Higher pressures result in a lower fraction of full icosahedra.

36 MATERIALS SCIENCE↗

Cyclic Topology Enhancing Structural Ordering and Stability of Comb-Shaped Polypeptoid Thin Films against Melt-Induced Dewetting

We investigated the effect of cyclic chain topology on the molecular ordering and thermal stability of comb-shaped polypeptoid thin films on silicon (Si) substrates. Cyclic and linear poly(N-decylglycine) (PNDG) bearing long n-decyl side chains were synthesized by ring-opening polymerization of N-decylglycine-derived N-carboxyanhydrides. When the spin-coated thin films were subjected to thermal annealing at temperatures above the melting temperature (T > T m ), the cyclic PNDG films exhibited significantly enhanced stability against melt-induced dewetting than the linear counterparts (l-PNDG). When recrystallized at temperatures below the crystallization temperature (T < T c ), the homogeneous c-PNDG films exhibit enhanced crystalline ordering relative to the macroscopically dewetted l-PNDG films. Both cyclic and linear PNDG molecules adopt cis-amide conformations in the crystalline film, which transition into trans-amide conformations upon melting. A top-down solvent leaching treatment of both l/c-PNDG films revealed the formation of an irreversibly physisorbed monolayer with similar thickness (ca. 3 nm) on the Si substrate. The physisorbed monolayers are more disordered relative to the respective thicker crystalline films for both cyclic and linear PNDGs. Upon heating above T m , the adsorbed c-PNDG chains adopt trans-amide backbone conformation identical with the free c-PNDG molecules in the molten film. By contrast, the backbone conformations of l-PNDG chains in the adsorbed layers are notably different from those of the free chains in the molten film. We postulate that the conformational disparity between the chains in the physically adsorbed layers versus the free chains in the molten film is an important factor to account for the difference in the thermal stability of PNDG thin films. These findings highlight the use of cyclic chain topology to suppress the melt-induced dewetting in polymer thin films.

36 MATERIALS SCIENCE↗

Structural materials for space applications

The long-term performance of structural materials in the space environment is a key research activity within NASA. The primary concerns for materials in low Earth orbit (LEO) are atomic oxygen erosion and space debris impact. Atomic oxygen studies have included both laboratory exposures in atomic oxygen facilities and flight exposures using the Shuttle. Characterization of atomic oxygen interaction with materials has included surface recession rates, residual mechanical properties, optical property measurements, and surface analyses to establish chemical changes. The Long Duration Exposure Facility (LDEF) is scheduled to be retrieved in 1989 and is expected to provide a wealth of data on atomic oxygen erosion in space. Hypervelocity impact studies have been conducted to establish damage mechanisms and changes in mechanical properties. Samples from LDEF will be analyzed to determine the severity of space debris impact on coatings, films, and composites. Spacecraft placed in geosynchronous Earth orbit (GEO) will be subjected to high doses of ionizing radiation which for long term exposures will exceed the damage threshold of many polymeric materials. Radiation interaction with polymers can result in chain scission and/or cross-linking. The formation of low molecular weight products in the epoxy plasticize the matrix at elevated temperatures and embrittle the matrix at low temperatures. This affects both the matrix-dominated mechanical properties and the dimensional stability of the composite. Embrittlement of the matrix at low temperatures results in enhanced matrix microcracking during thermal cycling. Matrix microcracking changes the coefficient of thermal expansion (CTE) of composite laminates and produces permanent length changes. Residual stress calculations were performed to estimate the conditions necessary for microcrack development in unirradiated and irradiated composites. The effects of UV and electron exposure on the optical properties of transparent polymer films were also examined to establish the optimum chemical structure for good radiation resistance. Thoughts on approaches to establishing accelerated testing procedures are discussed.

Tenney, Darrel R.↗

The study of excited oxygen molecule gas species production and quenching on thermal protection system materials

The detection of excited oxygen and ozone molecules formed by surface catalyzed oxygen atom recombination and reaction was investigated by laser induced fluorescence (LIF), molecular beam mass spectrometric (MBMS), and field ionization (FI) techniques. The experiment used partially dissociated oxygen flows from a microwave discharge at pressures in the range from 60 to 400 Pa or from an inductively coupled RF discharge at atmospheric pressure. The catalyst materials investigated were nickel and the reaction cured glass coating used for Space Shuttle reusable surface insulation tiles. Nonradiative loss processes for the laser excited states makes LIF detection of O2 difficult such that formation of excited oxygen molecules could not be detected in the flow from the microwave discharge or in the gaseous products of atom loss on nickel. MBMS experiments showed that ozone was a product of heterogeneous O atom loss on nickel and tile surfaces at low temperatures and that ozone is lost on these materials at elevated temperatures. FI was separately investigated as a method by which excited oxygen molecules may be conveniently detected. Partial O2 dissociation decreases the current produced by FI of the gas.

Nordine, Paul C.↗

Thermal Control Coatings Flown on MISSE and METIS

A variety of coatings for passive thermal control were flown on the Materials on International Space Station Experiment (MISSE) 15th and 16th flights and on the Materials Exposure and Technology Innovation in Space (METIS) 1st flight. The MISSE and METIS flights were both in low Earth orbit but had very different results. Space environmental and molecular contamination effects on optical properties are reviewed. Future experiments, including the Regolith Adherence Characterization (RAC) flight to the Moon, are discussed.

space environment↗

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

Direct-acting antivirals for the treatment of the COVID-19 pandemic caused by the SARS-CoV-2 virus are needed to complement vaccination efforts. Given the ongoing emergence of new variants, automated experimentation, and active learning based fast workflows for antiviral lead discovery remain critical to our ability to address the pandemic’s evolution in a timely manner. While several such pipelines have been introduced to discover candidates with noncovalent interactions with the main protease (M pro ), here we developed a closed-loop artificial intelligence pipeline to design electrophilic warhead-based covalent candidates. Here, this work introduces a deep learning-assisted automated computational workflow to introduce linkers and an electrophilic “warhead” to design covalent candidates and incorporates cutting-edge experimental techniques for validation. Using this process, promising candidates in the library were screened, and several potential hits were identified and tested experimentally using native mass spectrometry and fluorescence resonance energy transfer (FRET)-based screening assays. We identified four chloroacetamide-based covalent inhibitors of M pro with micromolar affinities (K I of 5.27 μM) using our pipeline. Experimentally resolved binding modes for each compound were determined using room-temperature X-ray crystallography, which is consistent with the predicted poses. The induced conformational changes based on molecular dynamics simulations further suggest that the dynamics may be an important factor to further improve selectivity, thereby effectively lowering KI and reducing toxicity. These results demonstrate the utility of our modular and data-driven approach for potent and selective covalent inhibitor discovery and provide a platform to apply it to other emerging targets.

60 APPLIED LIFE SCIENCES↗

Additives Improve Processing Of Polyimides

Melt-processable polyimides maintain desirable polymer properties prepared by adding small amounts of certain low-molecular-weight, thermally stable additives. Useful in preparing void-free polyimide composites from higher flow resins that wet out fibers at lower processing temperatures. Applied to preparing high-temperature polyimide adhesives allowing enhanced wetting of adherends and ultimately better adhesion. Improvement to processing polyimides and potential application for production of films, coatings, adhesives, and composites.

St. Clair, Terry L.↗

Photophoretic Propulsion Enabling Mesosphere Exploration NIAC Phase I Final Report

This Phase I report presents a comprehensive study on photophoretic flyers—innovative, ultralight, solar-powered vehicles that harness photophoretic forces generated via Knudsen pumping to achieve sustained flight in the mesosphere (50–80 km altitude). By integrating advanced materials such as nanocardboard— characterized by its extremely low areal density (~1 g/m²) and high bending stiffness—with ultrathin light-absorbing coatings, the project converts incident solar radiation directly into a directed thrust. Extensive experimental investigations, coupled with high-fidelity computational fluid dynamics (CFD) simulations using ANSYS Fluent, validate the concept across various three-dimensional geometries, including spherical, conical, and rocket-shaped configurations. These simulations bridge the gap between free-molecular and continuum flow regimes, demonstrating that optimized designs can generate lift forces sufficient to support kilogram-scale payloads even in low-pressure environments. At the heart of this innovation is the use of Knudsen pumping, where temperature gradients across porous surfaces induce directional gas flow, creating a modest overpressure that provides lift. The report introduces an analytical framework that interpolates between the well-known low-Reynolds number drag regime and the high-Reynolds number momentum theory. This model accurately predicts lift based on design parameters such as microchannel dimensions, porous wall geometry, areal density, and nozzle exit area. For instance, simulations indicate that 10-meter-scale structures with carefully engineered porous walls can achieve the necessary pressure differential to support scientifically significant payloads (~1 kg). The study also explores a hybrid propulsion approach that combines solar buoyancy with photophoretic lift. Initially, solar heating creates a buoyant force that elevates the flyer to mesospheric altitudes. Once in the optimal pressure range, the photophoretic mechanism—powered by Knudsen pumping—takes over as the primary source of lift, ensuring stable, long-duration flight. This dual-mode operation not only facilitates the deployment of photophoretic flyers but also broadens the potential applications for mesospheric exploration. In addition to propulsion, the report investigates the integration of photophoretic thrusters for trajectory control of existing research balloons in the upper stratosphere. By dynamically adjusting the nozzle orientation and controlling the flow-through velocity, these thrusters provide precise maneuverability, enabling the flyers to counteract atmospheric disturbances and adjust their flight paths in real time. For example, a photophoretic thruster approximately 7.5 by 7.5 meters in size could be unfolded below a payload gondola of a 60 million-cubic-foot zero-pressure balloon. Such a thruster can provide horizontal speed control of approximately 1 m/s using only sunlight and no moving parts (except those needed to track the Sun and control the jet direction). Importantly, photophoretic thrusters operate more efficiently at higher altitudes, which is complementary to known trajectory control techniques, such as propellers and tethered wings, which are more effective at lower altitudes. Finally, the report identifies three scientific research thrusts where mesospheric aircraft technology can have a profound impact: atmospheric tides, characterization of gravity waves, and investigation of mesospheric instabilities. Overall, the findings of this Phase I project represent a significant advancement in photophoretic propulsion technology. By demonstrating that large-scale, ultralight structures can be powered solely by solar radiation—via carefully engineered Knudsen pumping—this work lays a robust foundation for scalable, near-space flight architectures. Future refinements in material fabrication, structural optimization, and integrated trajectory control are expected to further enhance performance, paving the way for operational demonstrations that could revolutionize atmospheric science, remote sensing, and communication networks.

Knudsen Pump↗