Search NASASearch

SEARCH · Search NASA

Results for “Density functional theory”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

745 records · Page 23

Why Perovskite Thermal Stress is Unaffected by Thin Contact Layers

Metal halide perovskite photovoltaics have emerged as a high efficiency, low-cost alternative that can potentially rival or enhance conventional silicon technology. Despite exceptional initial power conversion efficiencies, achieving compliance with international standards and widespread adoption requires further enhancements to their operational stability. Notably, addressing mechanical strain and stress in brittle perovskites has emerged as a pivotal approach to mitigate chemical degradation and improve reliability during thermal cycling. Here, in this study, a popularized strain engineering strategy is investigated in which a high coefficient of thermal expansion (CTE) hole transport layer (i.e., PDCBT) is cast onto inorganic perovskite (CsPbI 2 Br) at 100 °C. Contrary to previously published results, the X-ray diffraction (XRD):Sin 2 ψ and substrate curvature measurement techniques show that the hole transport layer has no discernible impact on perovskite strain. The accuracy of the XRD:Sin 2 ψ method for measuring strain is highlighted in contrast to an analysis based on shifts of single XRD peaks which can be influenced by multiple artifacts. The findings in this study are in accordance with mechanics theory: thin layers are unable to induce significant strain changes in perovskite thin films as the force they apply is negligible compared to that applied by a thick and stiff substrate.

14 SOLAR ENERGY

Integrated Magnetics for Multiport Inductive and Conductive Power Transfer Architecture for Electric Vehicles

This paper proposes a shared magnetic arrangement for an electric-vehicle charger that supports both conductive and inductive charging while preserving independent power control at the two ports. In the proposed implementation, the high-frequency transformer used for the conductive path and the resonant inductor required by the inductive path are realized in an integrated form. By combining the magnetic structure and primary-side converter hardware, the charger can deliver improved hardware utilization and higher power density without a corresponding increase in cost or implementation complexity. The paper describes the magnetic realization and presents finite-element and circuit-level simulation results to confirm minimal interaction between the two charging paths. The study demonstrates that the proposed charger is a viable option for flexible, high-power EV charging systems.

Mukherjee, Subho [ORNL] (ORCID:0009000672297925)

Fluid-Thermal-Structural Interactions Induced by an Asymmetric Shock-Wave/Boundary-Layer Interaction in a Mach-6 Compression Corner

An experimental study is conducted of the fluid-thermal-structural interaction of a clamped compliant panel exposed to a three dimensional shock-wave/boundary-layer interaction (SWBLI) induced by a Mach-6 compression ramp with a spanwise nonuniform incoming boundary layer. The nonuniform boundary layer was produced by placing trips on one side of the upstream flat plate, resulting in largely turbulent flow on the tripped side and transitional flow on the untripped side. Measurements of the flowfield confirmed that the tripped boundary layer contained elevated levels of unsteadiness, and the SWBLI was observed to vary from attached to fully separated as the ramp angle was increased from 10◦ to 38◦; the separation region on the tripped side of the panel was noticeably smaller, showing the elevated turbulence levels of the tripped-side flow to remain relatively localized rather than diffusing across the whole model. Full-field, time-resolved panel deformations were measured using high-speed photogrammetry and the vibrational response at each compression angle was characterized. Although the measured modes conformed largely to those from classical clamped-plate theory, some skewing of the mode shapes was observed. IR thermography highlighted regions of the compliant region where elevated temperatures were likely to promote thermal softening effects to the transient panel response. The quasi-static deformation and stress field was used to characterize the internal stress factor of each mode and showed a meaningful relationship between transient panel response and stress contained within each mode: modes with antinodes lying in high-stress areas of the plate tended to exhibit increases in vibrational frequency and decreases in vibrational power, whereas the opposite was true for modes with antinodes in low-stress areas.

Spectral Proper Orthogonal Decomposition

High Temperature Dielectric Properties and Differential Scanning Calorimetry of Lunar Simulants

To guide development of microwave process technology that could be used during in situ construction on the Moon, we measured the high-temperature basic dielectric properties (εʹ and εʺ) of 17 lunar simulants and related materials. In order to confidently use these data one needs to understand the data’s strengths and weaknesses. Therefore, a goal of this publication is to provide insights into the comparative effects of sample composition, pre-treatments, experimental variables, high temperatures, and other factors on the measured response. The dielectric measurements were performed using the cavity perturbation method over a temperature range between room temperature to 1000 °C, or higher, and provided the real and imaginary components of permittivity at six frequencies. The utility of the original values was limited by the varying density of the pellets used in the measurement. Therefore, all of the εʹ and εʺ measurements at the frequency of 2466 MHz have been scaled to a constant density, 1.75 g/cm 3 . Here the data are presented as graphs chosen to aid analysis within and across simulant groups. To gain additional insight into the processes happening at the elevated temperatures in the dielectric measurements, heat capacity data was obtained using differential scanning calorimetry (DSC) on several of the simulant materials. Our data show that over the frequency range 397 MHz – 2985 MHz a material’s behavior does not greatly change, as compared to the scale of differences observed between lunar mare and highland simulants at high temperatures. For example at 1000 °C, the mare simulant JSC-1A absorbs 10 times more power than the highland simulant NUW-LHT-5M. We observe that as melting temperatures are reached both permittivity and dielectric loss rise non-linearly, helping to explain thermal runaway during microware heating. Our data show that even less than a few weight % of many non-lunar minerals, and the use of mixtures in simulants can affect the dielectric behavior at higher temperatures. A comparison of our results with published dielectric data for Apollo samples and with remote sensing of the Moon supports the conclusion the simulants and lunar material at room temperature have very similar dielectric values.

Differential Scanning Calorimetry

In-Flight Calibration of ESA Hera’s Hyperscout-H Imager

ESA’s Hera space mission is on its way to the mission target, the binary asteroid (65803) Didymos. HyperScout-H, one of the instruments onboard Hera, is a hyperspectral imager operating in the visible and near-infrared regions between 0.65 and 0.95 μm. HyperScout-H will enable a detailed assessment of the composition of both objects, Didymos and its satellite Dimorphos, the characterization of space weathering effects, and the possible presence of exogenous material on their surfaces. To monitor instrument functionality, calibration exposures are acquired regularly. This article describes the in-flight calibrations carried out for HyperScout-H during the commissioning and cruise phases. Bias and dark exposures, as well as stellar field observations, were acquired several times after launch. We update the calibration data and monitor instrument performance in the space environment. In addition, images of Earth and Moon were acquired from distances of 1.5 × 10 6 to 2.0 × 10 6 km, and Mars and its satellite were imaged during the flyby. In five images, the surface of Mars fills the entire field of view, enabling cross-validation of HyperScout-H results with those reported by other Mars missions. We characterize the detector under in-flight operational conditions. The calibration data indicate that the bias pattern is stable, the dark current remains negligible for short exposures, and the detector response is highly linear. We quantify the field-of-view alignment and geometric distortion, and evaluate the point spread function based on the stellar field observations. Stellar observations and Mars swing-by data provide updated radiometric calibration constants, suggesting that in-flight conditions have slightly modified the detector’s spectral response. In-flight calibrations are essential to ensure data quality and reliability.

Image Processing

Patchy nanoparticles by atomic stencilling

Stencilling, in which patterns are created by painting over masks, has ubiquitous applications in art, architecture and manufacturing. Modern, top-down microfabrication methods have succeeded in reducing mask sizes to under 10 nm, enabling ever smaller microdevices as today’s fastest computer chips. Meanwhile, bottom-up masking using chemical bonds or physical interactions has remained largely unexplored, despite its advantages of low cost, solution-processability, scalability and high compatibility with complex, curved and three-dimensional (3D) surfaces. Here we report atomic stencilling to make patchy nanoparticles (NPs), using surface-adsorbed iodide submonolayers to create the mask and ligand-mediated grafted polymers onto unmasked regions as ‘paint’. We use this approach to synthesize more than 20 different types of NP coated with polymer patches in high yield. Polymer scaling theory and molecular dynamics (MD) simulation show that stencilling, along with the interplay of enthalpic and entropic effects of polymers, generates patchy particle morphologies not reported previously. These polymer-patched NPs self-assemble into extended crystals owing to highly uniform patches, including different non-closely packed superlattices. We propose that atomic stencilling opens new avenues in patterning NPs and other substrates at the nanometre length scale, leading to precise control of their chemistry, reactivity and interactions for a wide range of applications, such as targeted delivery, catalysis, microelectronics, integrated metamaterials and tissue engineering.

36 MATERIALS SCIENCE

Spatiotemporal Studies of Soluble Inorganic Nanostructures with X‐rays and Neutrons

This Review addresses the use of X-ray and neutron scattering as well as X-ray absorption to describe how inorganic nanostructured materials assemble, evolve, and function in solution. We first provide an overview of techniques and instrumentation (both large user facilities and benchtop). We review recent studies of soluble inorganic nanostructure assembly, covering the disciplines of materials synthesis, processes in nature, nuclear materials, and the widely applicable fundamental processes of hydrophobic interactions and ion pairing. Reviewed studies cover size regimes and length scales ranging from sub-Ångström (coordination chemistry and ion pairing) to several nanometers (molecular clusters, i.e. polyoxometalates, polyoxocations, and metal-organic polyhedra), to the mesoscale (supramolecular assembly processes). Reviewed studies predominantly exploit 1) SAXS/WAXS/SANS (small- and wide-angle X-ray or neutron scattering), 2) PDF (pair-distribution function analysis of X-ray total scattering), and 3) XANES and EXAFS (X-ray absorption near-edge structure and extended X-ray absorption fine structure, respectively). While the scattering techniques provide structural information, X-ray absorption yields the oxidation state in addition to the local coordination. Our goal for this Review is to provide information and inspiration for the inorganic/materials science communities that may benefit from elucidating the role of solution speciation in natural and synthetic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Battery selection for space experiments

This paper will delineate the criteria required for the selection of batteries as a power source for space experiments. Four basic types of batteries will be explored, lead acid, silver zinc, alkaline manganese and nickel cadmium. A detailed description of the lead acid and silver zinc cells while a brief exploration of the alkaline manganese and nickel cadmium will be given. The factors involved in battery selection such as packaging, energy density, discharge voltage regulation, and cost will be thoroughly examined. The pros and cons of each battery type will be explored. Actual laboratory test data acquired for the lead acid and silver zinc cell will be discussed. This data will include discharging under various temperature conditions, after three months of storage and with different types of loads. A description of the required maintenance for each type of battery will be investigated. The lifetime and number of charge/discharge cycles will be discussed.

Francisco, David R.

Assembly of catalytic complexes from randomized oligonucleotides

The early evolution of life relied on catalytic RNAs (ribozymes) for central functions. To test whether early catalysts could have assembled from multiple short nucleic acid fragments in random sequence environments, we performed an in vitro selection from a short RNA library in the presence of 256 different DNA 20-nucleotide oligomers. High-throughput sequencing and biochemical analysis showed that most of the selected 1331 RNA sequences required at least one DNA for activity. Representatives for four of six RNA clusters that depended on DNA cofactors were active even when the 256 DNAs were replaced by completely random DNA 20-nucleotide oligomers. The formation of these catalytic complexes and the recruitment of oligonucleotide cofactors from completely random libraries demonstrate an important principle for the emergence of the earliest oligonucleotide catalysts.

Xu Han

Interface Design for High‐Performance All‐Solid‐State Lithium Batteries

All‐solid‐state batteries suffer from high interface resistance and lithium dendrite growth leading to low Li plating/stripping Coulombic efficiency (CE) of <90% and low critical current density at high capacity. Here, in this work, both challenges are simultaneously addressed and the Li plating/stripping CE is significantly increased to 99.6% at 0.2 mA cm −2 /0.2 mAh cm −2 , and critical current density (CCD) of > 3.0 mA cm −2 /3.0 mAh cm −2 by inserting a mixed ionic‐electronic conductive (MIEC) and lithiophobic LiF‐C‐Li 3 N‐Bi nanocomposite interlayer between Li 6 PS 5 Cl electrolyte and Li anode. The highly lithiophobic LiF‐C‐Li 3 N‐Bi interlayer with high ionic conductivity (10 −5 S cm −1 ) and low electronic conductivity (3.4×10 −7 S cm −1 ) enables Li to plate on the current collector (CC) surface rather than on Li 6 PS 5 Cl surface avoiding Li 6 PS 5 Cl electrolyte reduction. During initial Li plating on CC, Li penetrates into porous LiF‐C‐Li 3 N‐Bi interlayer and lithiates Bi nanoparticles into Li 3 Bi. The lithiophilic Li 3 Bi and Li 3 N nanoparticles in LiF‐C‐Li 3 N‐Li 3 Bi sub‐interlayer will move to CC along with plated Li, forming LiF‐C/Li 3 N‐Li 3 Bi lithiophobic/lithiophilic sublayer during the following Li stripping. This interlayer enables Co 0.1 Fe 0.9 S 2 /Li 6 PS 5 Cl/Li cell with an areal capacity of 1.4 mAh cm −2 to achieve a cycle life of >850 cycles at 150 mA g −1 . The lithiophobic/lithiophilic interlayer enables solid‐state metal batteries to simultaneously achieve high energy and long cycle life.

25 ENERGY STORAGE

Space Electrochemical Research and Technology

Individual papers presented at the conference address the following topics: development of a micro-fiber nickel electrode for nickel-hydrogen cell, high performance nickel electrodes for space power application, bending properties of nickel electrodes for nickel-hydrogen batteries, effect of KOH concentration and anions on the performance of a Ni-H2 battery positive plate, advanced dependent pressure vessel nickel hydrogen spacecraft cell and battery design, electrolyte management considerations in modern nickel hydrogen and nickel cadmium cell and battery design, a novel unitized regenerative proton exchange membrane fuel cell, fuel cell systems for first lunar outpost - reactant storage options, the TMI regenerable solid oxide fuel cell, engineering development program of a closed aluminum-oxygen semi-cell system for an unmanned underwater vehicle, SPE OBOGS on-board oxygen generating system, hermetically sealed aluminum electrolytic capacitor, sol-gel technology and advanced electrochemical energy storage materials, development of electrochemical supercapacitors for EMA applications, and high energy density electrolytic capacitor.

Richard M Wilson

An integrated in-situ coordination strategy enabling high-performance layered cathodes for sodium-ion batteries

O3-type layered transition metal oxide cathodes hold tremendous potential in sodium-ion batteries (SIBs) due to their low cost and high energy density. However, the structure instability associated with detrimental phase transitions and severe interface parasitic reactions exacerbate the material's electrochemical performance degradation. Herein, we develop an integrated in-situ coordination strategy via heteroatomic modulation inducing coherent epitaxial layer to collaboratively enhance the overall framework robustness from surface to bulk. The theoretical calculation and multiple in/ex-situ characterizations demonstrate the charge density around oxygen is redistributed, which promotes the electron localization, thus widening the NaO 2 lattice space and accelerating the Na + transport dynamics. Furthermore, the formed strengthened oxygen bond energy effectively distributes the long-range coordination of Mn 3+ O 6 octahedron, thereby alleviating Jahn-Teller distortion and local stress. Importantly, the in-situ formed conformal buffer layer dramatically relieves the adverse interface side reactions, facilitating the construction of robust cathode-electrolyte interface, which ameliorate the whole structure stability of designed materials. Consequently, the optimized NFMZ@NZO-1.0 exhibits the excellent cycling stability with 80.2% capacity retention after 300 cycles at 1C, and delivers a high discharge capacity of 107.1 mAh g −1 at 10C. In conclusion, this distinctive coupling strategy provides valuable insights for developing high-performance layered cathode materials in SIBs.

Coherent epitaxial layer

Insights into mixing of non-isothermal multi-polymer melts for complex plastics recycling

Catalytic recycling or upcycling of plastics is often limited not by catalyst performance, but by transport, arising from highly viscous, non-Newtonian polymer melts. In this work, we develop a reactor-scale framework that integrates rheological measurements, constitutive modeling, computational fluid dynamics (CFD), and experiments to quantify mixing, heat transfer, and dispersion in surrogate hydrocarbon melts representing mixed plastics systems. Temperature- and shear rate-dependent viscosity of low-density polyethylene (LDPE) and high-density polyethylene (HDPE) is measured to create two surrogate polymers (PLD and PHD) that capture the dominant shear-thinning flow behavior while neglecting strong elastic effects, enabling tractable simulation of non-isothermal, polymer-melt mixing using a Carreau-Arrhenius generalized Newtonian framework. Three-dimensional CFD simulations are employed to evaluate impeller performance in PLD using mixing time, cavern volume, thermal uniformity, and interfacial area for regimes in which viscoelastic effects are not dominant. We show that magnetic stir bars commonly used in lab-scale studies produce large thermal gradients (~60 °C) and poor mixing, even under idealized power delivery and polymer flow conditions. In contrast, close-clearance anchor impellers achieve near-isothermal operation, reduce mixing times by up to 5×, and provide >90% active circulation volume. We further demonstrate that, at low pseudo-Deborah number (De*), motor power requirements can be predicted directly from shear rate-dependent rheology using the Carreau-Arrhenius framework, enabling rational selection of operating conditions. Extension to surrogate immiscible multi-polymer systems based on PLD and PHD shows that interfacial area is highly sensitive to operating conditions and impeller design, with coaxial anchor-turbine configurations enhancing dispersion by up to 4 × .

Close-clearance impellers

Physical Modeling and Design of a Nonvolatile Optically Gated High‐Power Diamond Transistor

In this work, we present the theory and modeling framework of a diamond optically gated junction field‐effect transistor (DOGFET). The device utilizes nitrogen substitutional centers in type‐1b diamond to optically modulate a p‐ boron doped diamond channel. Using sub‐gap lasers with intensities as low as 100 W/cm 2 , electrons are optically excited from substitutional nitrogen sites to the conduction band of the diamond substrate, thus enabling the optical gate to exercise control on modulating the space‐charge region at the junction and therefore the channel conductivity. We show that the device can deliver a current of 7 μA/μm, or equivalently 1750 A/cm 2 , while switching at a frequency greater than 100 kHz, in a form factor of 5 μm 2 . The breakdown voltage is found to be greater than 1850 V, with a breakdown field strength of ~13 MV/cm. Moreover, the device supports nonvolatile operation with a “memory effect” enabling single transistor state retention. The presented simulation framework provides a physically grounded insight into the limits and opportunities of optoelectronic diamond systems.

Engineering - Electronic and electrical engineerin

Analysis of LDEF micrometeoroid/debris data and damage to composite laminates

A nomogram based on the number/distribution of micrometeoroid/debris hits recorded on the Long Duration Exposure Facility (LDEF) is presented. The nomogram permits the user to estimate the total number of impacts that a space structure would encounter as a function of time in orbit, exposed area, and angular location associated with the LDEF. Examples are presented on the application of the nomogram to satellites and space structures of different cross-sections to that of the LDEF. The effects of altitude and orbit inclination are also discussed. To further demonstrate the usefulness of this nomogram, results are compared to impact data measured on the UTIAS polymer matrix composite experiment (AO180). The impact damage occurring on these composite materials is examined, and data on hole size, penetration depth, and delamination area are presented.

R. C. Tennyson

Qualifying LaBr3:Ce+Sr detector performance for the Mu2e experiment at Fermilab Using the ELBE Accelerator

A LaBr3:Ce+Sr detector will be used to measure the stopped muon captures at the Mu2e experiment at Fermilab. It has been benchmarked in a test beam experiment performed at the ELBE electron accelerator located at the Helmholtz-Zentrum Dresden-Rossendorf, Germany. ELBE’s pulsed bremsstrahlung beam line was set to deliver an average γ -ray energy of between 4–5 MeV. The detector response was mapped to match Mu2e beam conditions, including rates up to 1 Mcps, energy flux, and time structure. A radioactive calibration source was used to mimic the characteristic 1808.7 keV γ -ray, emitted during the atomic muon nuclear capture in the Mu2e aluminum stopping target. The detector energy resolution was measured as a function of the average energy flux: up to 1 TeV/s for 0.34 s, the steady-operation beam-on time and up to 4 TeV/s for 5 ms to get a conservative estimate of the effect of high intensity Mu2e beam fluctuations. The PMT gain variation as a function of the beam spill length and average intensity has been parametrized and corrected for. When a PMT gain correction corresponding to the average beam-spill intensity is applied, the residual effect of beam intensity fluctuations around the average degrades the energy resolution, σ E γ /E γ , at 1808.7 keV from 0.66% to 0.83%.

Huang, Shihua [Purdue U., West Lafayette]

Experimental and analytical ion thruster research

The results of further spectroscopic studies on the plume from a 3 cm ion source operated on an argon propellant is reported on. In particular, it is shown that it should be possible to use the spectroscopic technique to measure the plasma density of the ion plume close to the grids, where it is difficult to use electrical probe measurements. How the technique, along with electrical probe measurements in the far downstream region of the plume, can be used to characterize the operation of a three-grid, 15 cm diameter thruster from NASA JPL is outlined. Pumping speed measurements on the Vacuum Research Facility have shown that this facility should be adequate for testing the JPL thruster at pressures in the low 10(exp -5) Torr range. Finally, we describe a simple analytical model which can be used to calculate the grid impingement current which results from charge-exchange collisions in the ion plume.

Wilhelmus M. Ruyten

Lunar and Planetary Science XXXV: Icy Worlds: Moving and Grooving

Reports from the conference session entitled Icy Worlds: Moving and Grooving, include:Mass Anomalies on Ganymede; Europan Chaos and Lenticulae: A Synthesis of Size, Spacing, and Areal Density Analyses; Thermal and Topographic Tests of Europa Chaos Formation Models; Flexure of Europa s Lithosphere Due to Ridge-Loading; Ridges on Europa: Origin by Incremental Ice-Wedging ; Convergent Boundaries on Europa: a Numerical Approach to Euler Pole Analysis and Its' Implications for Plate Reconstruction; Numerical Simulations of Subsolidus Convection in the Ice Shell of Europa: Implications for the Thermal Evolution and Present State; Effects of Plasticity on Convection in an Ice Shell: Implications for Europa; Non-Newtonian Convection and Compositional Buoyancy: Advances in Modeling Convection and Dome Formation on Europa; Convective Instability in Ice I: Application to Callisto and Ganymede; Crater Size Distributions on Callisto: A Galileo SSI Summary; Neutron Diffraction Studies of Planetary Ices; and H2O2 Synthesis Induced by Irradiation of H2O with Energetic H+ and Ar+ Ions at Various Temperatures.

Source record