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 29

Using scalable computer vision to automate high-throughput semiconductor characterization

Abstract High-throughput materials synthesis methods, crucial for discovering novel functional materials, face a bottleneck in property characterization. These high-throughput synthesis tools produce 10 4 samples per hour using ink-based deposition while most characterization methods are either slow (conventional rates of 10 1 samples per hour) or rigid (e.g., designed for standard thin films), resulting in a bottleneck. To address this, we propose automated characterization (autocharacterization) tools that leverage adaptive computer vision for an 85x faster throughput compared to non-automated workflows. Our tools include a generalizable composition mapping tool and two scalable autocharacterization algorithms that: (1) autonomously compute the band gaps of 200 compositions in 6 minutes, and (2) autonomously compute the environmental stability of 200 compositions in 20 minutes, achieving 98.5% and 96.9% accuracy, respectively, when benchmarked against domain expert manual evaluation. These tools, demonstrated on the formamidinium (FA) and methylammonium (MA) mixed-cation perovskite system FA 1−x MA x PbI 3 , 0 ≤ x ≤ 1, significantly accelerate the characterization process, synchronizing it closer to the rate of high-throughput synthesis.

Science & Technology - Other Topics

The Synthesis and Ring-Opening Metathesis Polymerization of Energetic Norbornene Materials

Energetic norbornenes are promising candidates toward the development of new energetic polymers due to the synthetic versatility of norbornene ring-opening metathesis polymerizations used in commercial applications. We report the synthesis of two energetic norbornene materials that can be made in two steps with modest yields, containing either trinitroethanol or fluorodinitroethanol substituents. The norbornene monomers were then polymerized, and the polymers were characterized by Fourier transform infrared spectroscopy (FT-IR), differential scanning calorimetry (DSC), contact angle measurements, and proton and carbon nuclear magnetic resonance spectroscopies ( 1 H and 13 C{ 1 H} NMR). Additionally, small-scale safety data consisting of electrostatic discharge (ESD), friction (FS), and impact (IS) sensitivities were measured for the norbornene monomers and their resulting polymers. These analyses revealed that energetic norbornene materials are relatively insensitive and have densities comparable to that of TNT (1.47–1.81 g·cm –3 ).

36 MATERIALS SCIENCE

A rigorous framework for an improved Messinger/Myers model of ice accretion under conditions of variable property and unsteady aircraft icing

We analyse the Messinger/Myers model by critically evaluating simplifying assumptions through a rigorous formulation of the rime ice accretion process. We explore the effects of both constant and variable ice density and thermal conductivity, along with the effects of sublimation from the ice surface. The effects of key factors such as droplet impact rate, ambient temperature relative to the freezing temperature and the temperature difference between the ambient air and the airfoil surface are examined. Under these varying conditions, the present rigorous formulation is used to assess the significance of unsteady effects, variable ice properties and sublimation. We observe that the Myers model performs remarkably well in certain icing situations and analyse the reasons for this strong performance. We also show that partially relaxing the model’s assumptions can lead to poorer performance. The Myers model can lead to overprediction of ice surface temperature and correspondingly underprediction of transition time under conditions of relatively weak sublimation and surface cooling. A modified Myers model is presented, which can be used to recover near-perfect results under widely varying icing conditions of relevance. This article is part of the theme issue ‘Heat and mass transfer in frost and ice’.

Science & Technology - Other Topics

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

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

electrode/electrolyte interphase

New Lithium-ion Polymer Battery for the Extravehicular Mobility Unit Suit

The Extravehicular Mobility Unit (EMU) suit currently has a silver-zinc battery that is 20.5 V and 45 Ah capacity. The EMU's portable life support system (PLSS) will draw power from the battery during the entire period of an EVA. Due to the disadvantages of using the silver-zinc battery in terms of cost and performance, a new high energy density battery is being developed for future use, The new battery (Lithium-ion battery or LIB) will consist of Li-ion polymer cells that will provide power to the EMU suit. The battery design consists of five 8 Ah cells in parallel to form a single module of 40 Ah and five such modules will be placed in series to give a 20.5 V, 40 Ah battery. Charging will be accomplished on the Shuttle or Station using the new LIB charger or the existing ALPS (Air Lock Power Supply) charger. The LIB delivers a maximum of 3.8 A on the average, for seven continuous hours, at voltages ranging from 20.5 V to 16.0 V and it should be capable of supporting transient pulses during start up and once every hour to support PLSS fan and pump operation. Figure 1 shows the placement of the battery in the backpack area of the EMU suit. The battery and cells will undergo testing under different conditions to understand its performance and safety characteristics.

Jeevarajan, J. A.

Dissipative Phase Transition in the Two-Photon Dicke Model

We explore the dissipative phase transition of the two-photon Dicke model, a topic that has garnered significant attention recently. Our analysis reveals that while single-photon loss does not stabilize the intrinsic instability in the model, the inclusion of two-photon loss restores stability, leading to the emergence of superradiant states, which coexist with the normal vacuum states. Using a second-order cumulant expansion for the photons, we derive an analytical description of the system in the thermodynamic limit, which agrees well with the exact calculation results. Additionally, we present the Wigner function for the system, shedding light on the breaking of the 𝑍4 symmetry inherent in the model. These findings offer valuable insights into stabilization mechanisms in open quantum systems and pave the way for exploring complex nonlinear dynamics in two-photon Dicke models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC

Glauber’s Salt Composites for HVAC Applications: A Study on the Use of the T-History Method with a Modified Data Evaluation Methodology

Phase change materials (PCMs) can be utilized in buildings for peak load shifting in air conditioning systems, and the use of salt hydrate-based PCMs can reduce the cost of thermal energy storage devices. Glauber’s salt is an economical salt hydrate PCM with a melting point of around 32 °C. However, the desired melting range typically falls between 18 and 22 °C for building air conditioning applications. Although many researchers have characterized Glauber’s salt and its composites with modified melting points, enthalpy–temperature curves for composites of Glauber’s salt and NaCl are unavailable. In this study, we report the melting and solidification enthalpy–temperature curves for two different composites of Glauber’s salt and NaCl with a melting point of 21 °C obtained by the T-history method. Both composites contain NaCl to suppress the melting point, borax to reduce supercooling, and sodium polyacrylate as a thickener to enhance cyclic stability. The first composite with 12 wt.% NaCl demonstrated 139 kJ·kg−1 of latent heat of fusion, and the second composite with 9 wt.% NaCl demonstrated 171 kJ·kg−1. Both the composites have high volumetric energy densities compared to their organic counterparts with similar melting points.

Chemistry

Bioinspired Dry‐Steam Superinsulation Straw Foam

Abstract Cellulosic materials offer sustainable advantages for building energy conservation. However, their development has been hindered by reduced thermal performance, often caused by structural collapse during the transition from solution to solid. Inspired by natural goose down, a bio‐based, lightweight insulation foam derived from agricultural waste straw is presented. Through in situ synthesis, bio‐silica fibers with branched structures capable of supporting hollow silica microspheres are fabricated. After steam‐mediated processing, the resulting foam exhibit low density (95 mg cm − 3 ), high porosity (95.5%), low thermal conductivity (0.03 ± 0.003 W mK −1 ), and a cyclic compressive strength of 90 kPa at 50% strain. Owing to the synergistic microstructure formed by branched bio‐fibers and hollow silica spheres, the bio‐silica foam exhibit outstanding thermal insulation performance relative to other bio‐based foams prepared by ambient drying. A passivated insulation panel is further developed by incorporating this material as the core component, achieving a thermal conductivity of 0.0275 W mk −1 and flexural strength of 6.85 MPa. The panel demonstrated durability with stable thermal performance throughout a 60‐day outdoor test. Moreover, the bio‐silica foam shows a carbon footprint of 7.50 kgCO₂ kg −1 at 70.2 wt.% silica, highlighting its promise as a sustainable insulation solution for green buildings.

Chemistry

A Review of Direct Ink Writing of Polymer Derived Ceramics

With the growing demand for materials capable of withstanding extreme temperatures and pressures, ceramic components with exceptional corrosion resistance and reliable mechanical properties have experienced a significant surge in demand. However, traditional ceramic forming methods involve high-temperatures and energy-intensive processes that often struggle to produce complex parts or composites efficiently. Polymer-Derived Ceramics (PDCs) offer a transformative solution by using polymeric precursors that can be converted into a wide variety of silicon-based and non-silicon-based ceramics through heat treatment. The polymeric nature of PDC precursors enables the fabrication of geometrically intricate components using conventional polymer-forming techniques at significantly lower processing temperatures. Furthermore, PDCs are well-suited for additive manufacturing (AM), allowing the production of complex structural and functional components through cost-effective, low-temperature processes. By leveraging the diverse properties of PDC materials – each with unique advantages and limitations – manufacturers can optimise performance for specific applications. This review provides an overview of the types of PDCs developed to date and their broad range of applications. Specifically, it delves into the Direct Ink Writing (DIW) process, exploring its rheological requirements and the critical role of fillers in tailoring the rheological properties of polymeric precursors to meet the specific demands of DIW.

Victoria Bishop

Skylab M551 Metals Melting Experiment

The objectives of the M551 Metals Melting Experiment are to (a) study behavior of molten metal, (b) characterize metals melted and solidified in the low gravity space environment compared to one-gravity of earth, and (c) determine feasibility of joining metals in space. The experiment used the electron beam (EB) and chamber of the M512 apparatus to make a dwell puddle and a melt in a rotating disc of varying thickness. Hence, the EB performed cut-through, full and partial penetration melts, in addition to a re-solidified button. The three disc materials were aluminum 2219-T87, 304 stainless steel and pure tantalum to provide a wide range of density and melting conditions. Observations to date include (a) the proof that EB welding, cutting and melting can be done successfully in low gravity. Earlier, some welding authorities had postulated that without gravity the EB would force the molten puddle out of contact. However, the experiment proved that surface tension forces predominate. (b) From the view-point of cast-solidification, small, equiaxed grains in Skylab specimens compared to large, elongated grains in ground-based specimens were observed. The former are thought to be associated with constitutional supercooling and nucleation where the latter are associated with dendritic solidification. In further support of the more equiaxed grain growth in Skylab, symmetric sub-grain patterns were frequently observed where there was much less symmetry in ground-based specimens. Further work is being done to explain the differences in solidification.

E C Mckannan

Connectivity, Pathology, and ApoE4 Interactions Predict Longitudinal Tau Spatial Progression and Memory

ABSTRACT Tau pathology spread into neocortex indicates a transition from healthy aging to Alzheimer's disease (AD). Connectivity between tau epicenters and later accumulating regions of cortex has been proposed as a mechanism of tau spread, but how this relationship changes with greater AD pathology burden or genotype is not understood. We investigated tau accumulation in two key regions, precuneus and inferior temporal cortex, using resting state functional connectivity (rsFC) and longitudinal PET imaging from a multicohort sample of cognitively unimpaired older adults. We examined how baseline tau PET, Aβ PET, and ApoE4 genotype status interact with rsFC between hippocampus and these downstream regions to predict rate of tau accumulation in neocortex. We found that the 3‐way interaction between connectivity, baseline tau, and baseline Aβ or ApoE4 status was associated with neocortical tau accumulation in precuneus and inferior temporal cortex. In addition, baseline tau, Aβ, and ApoE4 status also moderated the association between connectivity and rate of memory decline. Together, these results suggest that the extent and distribution of future tau accumulation may be predicted by the interaction of baseline connectivity, AD pathology, and genetic risk.

Neurosciences & Neurology

AIVT: Inference of turbulent thermal convection from measured 3D velocity data by physics-informed Kolmogorov-Arnold networks

We propose the artificial intelligence velocimetry-thermometry (AIVT) method to reconstruct a continuous and differentiable representation of the temperature and velocity in turbulent convection from measured three-dimensional (3D) velocity data. AIVT is based on physics-informed Kolmogorov-Arnold networks and trained by optimizing a loss function that minimizes residuals of the velocity data, boundary conditions, and governing equations. We apply AIVT to a set of simultaneously measured 3D temperature and velocity data of Rayleigh-Bénard convection, obtained by combining particle image thermometry and Lagrangian particle tracking. This enables us to directly compare machine learning results to true volumetric, simultaneous temperature and velocity measurements. We demonstrate that AIVT can reconstruct and infer continuous, instantaneous velocity and temperature fields and their gradients from sparse experimental data at a high resolution, providing an additional approach for understanding thermal turbulence.

Science & Technology - Other Topics

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

All-Polyester Multilayer Plastics (‘All-Polyester MLPs’): A Redesign for Inherently Recyclable Plastics

Multilayer plastics (MLPs) are widely used in modern packaging because they combine multiple functions such as oxygen and moisture barriers, mechanical strength, puncture resistance, and heat sealability into lightweight and cost-effective packaging solutions. These attributes are essential for food, beverage, pharmaceutical, and consumer goods packaging. However, conventional commercial MLPs typically consist of five to twelve layers made from chemically incompatible materials, including polyolefins, polyethylene terephthalate, nylon, ethylene-vinyl alcohol (EVOH), adhesives, and tie layers. This complexity makes MLPs extremely difficult to recycle. As a result, the vast majority of multilayer plastics (MLPs) are disposed of through landfilling or incineration. This disposal pathway perpetuates demand for virgin material production, thereby driving high industrial energy consumption, increasing greenhouse gas (GHG) emissions, and contributing to the long-term accumulation of plastic waste. The scope of work included: (1) Design and fabrication of all-polyester multilayer structures using commercially relevant processing methods; (2) Experimental validation of barrier, mechanical, and sealing performance; (3) Demonstration of both mechanical and chemical recycling pathways; and (4) Comprehensive techno-economic analysis (TEA) and life-cycle assessment (LCA) to quantify cost, energy, and environmental impacts.

36 MATERIALS SCIENCE

Physics-Based Modeling and Simulation of Emerging Battery Technologies for Aerospace

Recently there is a growing interest in the aviation sector to reduce air and noise pollution. Electrochemical energy storage devices such as batteries coupled with a distributed electric propulsion system can reduce noise concerns as well as emissions and allow the concept of Urban Air Mobility to come to fruition. The battery performance needs to improve considerably compared from current state-of-art Li-ion battery (about 200Wh/Kg) to realize all-electric passenger jet for short flights (up to 690 miles). NASA is exploring lithium-oxygen battery chemistry to power hybrid (battery powered electrical system) and all-electric aircraft for short distance and long-distance flights. Li-O2 is one of the advanced Li-ion technologies that promise to provide specific energy of more than 750Wh/Kg. For this presentation, we present our work on improving power density of Li-O2 batteries through the use of multiphysics simulations. Next, a path is outlined to port these model to simulate performance for a new battery chemistry for space application, Li-CO2. Li-CO2 uses carbon dioxide as the active material instead of oxygen. Although this technology is in its early development, the offers two benefits: it can be used as a CO2 scrubber, as oxygen is one of the by-products on charging, and as a backup or a standalone battery for various Mars or Venus missions, where the carbon dioxide content in the atmosphere is high and need battery to operate at higher temperatures.

Mehta, Mohit

Characterization of the Mechanical Trash Compactor Bag Removal Force

Managing trash accumulation is a critical challenge in human space explorations since the trash volume and mass can significantly influence launch cost and operational efficiency. This study aids the development of a Mechanical Trash Compactor (Mpactor) by testing the removal force required to remove a “trash bag” from the Mpactor. To do this, a Pneumatic Pressure Mandrel System was designed to simulate the normal force trash would exerts on the trash bag and subsequently the sidewalls of the Mpactor. For various levels of sidewall normal force, the removal force required to remove the simulated trash bag from the Mpactor compaction chamber was measured. This testing is used to identify optimal bag materials. Additionally, testing was done on both the native stainless steel walls of the compaction chamber as well as the walls after being Teflon lined. Split-plot ANOVA, simple main effects analysis, Holm’s post hoc comparisons for interaction, and sensitivity analyses were conducted to assess the influence of trash bag and sidewall materials on the required removal force. It was found that Teflon reduced the force required to remove the trash bag as well as reduced material-dependent variation in removal force. Testing showed that Teflon reduced the required removal force with a Polyvinylidene Fluoride , an unidentified Ethylene acrylate - Low Density Polyethylene copolymer, and a Polyvinyl Chloride all requiring significantly less removal force than the other materials tested.

pressure mandrel

Selecting an Encapsulant for an Aerospace Superconducting Machine

Achieving larger benefits from electrified propulsion in single aisle aircraft (the largest commercial aircraft market segment) necessitates that a significant fraction of their 20 MW or greater propulsion system be electrified. These aircraft would require up to 10-20 of today’s state-of-the art machines, which have been demonstrated up to 2.5 MW for aerospace use, and could benefit further from 5 MW+ designs. However, when conventionally cooled, high power density machines still produce a significant amount of waste heat, translating into heavy thermal management and detracting from system benefits. Highly efficient fully superconducting electric machines (or those with a cryogenically cooled, high purity copper or aluminum stator) are a possible solution but have multiple barriers to overcome. One such barrier is the durability of superconducting windings. Superconductors are typically brittle, and encapsulants used to hold windings in place are a significant source of stress due to mismatches in coefficient of thermally induced contraction between ambient and operational temperatures (20 to 77 K). Lack of compliance between the materials at operational temperatures also adds significant stress. These encapsulants also form a thermal barrier that can be detrimental to cooling the superconductors. This work describes an initial study of commercially available encapsulants as it relates to superconducting machine applications, along with initial modeling of thermal stress in superconducting windings for a superconducting or cryogenically cooled stator in a 5 MW electric machine.

encapsulant

Optoelectronic polymer memristors with dynamic control for power-efficient in-sensor edge computing

Abstract As the demand for edge platforms in artificial intelligence increases, including mobile devices and security applications, the surge in data influx into edge devices often triggers interference and suboptimal decision-making. There is a pressing need for solutions emphasizing low power consumption and cost-effectiveness. In-sensor computing systems employing memristors face challenges in optimizing energy efficiency and streamlining manufacturing due to the necessity for multiple physical processing components. Here, we introduce low-power organic optoelectronic memristors with synergistic optical and mV-level electrical tunable operation for a dynamic “control-on-demand” architecture. Integrating signal sensing, featuring, and processing within the same memristors enables the realization of each in-sensor analogue reservoir computing module, and minimizes circuit integration complexity. The system achieves 97.15% fingerprint recognition accuracy while maintaining a minimal reservoir size and ultra-low energy consumption. Furthermore, we leverage wafer-scale solution techniques and flexible substrates for optimal memristor fabrication. By centralizing core functionalities on the same in-sensor platform, we propose a resilient and adaptable framework for energy-efficient and economical edge computing.

Optics