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NASA NTRS2019

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↗

NASA NTRS1995

Reliability Analysis of Single Crystal NiAl Turbine Blades

As part of a co-operative agreement with General Electric Aircraft Engines (GEAE), NASA LeRC is modifying and validating the Ceramic Analysis and Reliability Evaluation of Structures algorithm for use in design of components made of high strength NiAl based intermetallic materials. NiAl single crystal alloys are being actively investigated by GEAE as a replacement for Ni-based single crystal superalloys for use in high pressure turbine blades and vanes. The driving force for this research lies in the numerous property advantages offered by NiAl alloys over their superalloy counterparts. These include a reduction of density by as much as a third without significantly sacrificing strength, higher melting point, greater thermal conductivity, better oxidation resistance, and a better response to thermal barrier coatings. The current drawback to high strength NiAl single crystals is their limited ductility. Consequently, significant efforts including the work agreement with GEAE are underway to develop testing and design methodologies for these materials. The approach to validation and component analysis involves the following steps: determination of the statistical nature and source of fracture in a high strength, NiAl single crystal turbine blade material; measurement of the failure strength envelope of the material; coding of statistically based reliability models; verification of the code and model; and modeling of turbine blades and vanes for rig testing.

Joseph Palko↗

DOE OSTI2025

Light-triggered electrochemical biosensor using singlet oxygen for self-powered operation and glucose detection

This study introduces a light-activated sensing strategy that integrates photosensitization with electrochemical detection. The sensor employs Eosin Y, a photosensitizer that generates singlet oxygen ( 1 O 2 ) via type II photosensitization. Immobilized within a thin polymer matrix on a carbon working electrode, Eosin Y produces 1 O 2 , under green light (520 nm) illumination, initiating a redox process that yields a measurable current. To incorporate biosensing capabilities and enable self-powered operation, this 1 O 2 – mediated process was coupled with glucose oxidase (GOx) to construct a fully operational glucose biosensor. The addition of glucose reverses the current flow by causing GOx to compete for electrons, with the resulting current magnitude correlating with glucose concentration providing a sensitive measure of glucose. The biosensor, as proof-of-principle, demonstrated excellent performance over a range of glucose concentrations (0–73 mM), achieving a detection limit (LOD) of 2.8 mM for steady state photocurrent under oxygen-saturated conditions. This platform leverages light and 1 O 2 as stimuli for tunable, on-demand signal control, offering a novel approach for adaptive, real-time biosensing technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Nanoscale Observation and Control of Quasiparticle Induced Magnetic Noise in a Superconducting Resonator

Superconducting circuits are arguably taking a leading role in driving the ongoing quantum technological revolution. A detailed knowledge of the microscopic fluctuating electromagnetic properties plays an important role in advancing the circuitry design, testing, and material integration of cutting-edge superconducting quantum electronics. Here, in this work, we report scanning nitrogen-vacancy (NV) quantum sensing of local magnetic noise environment of an on-chip superconducting resonator. We find that quasiparticle-induced fluctuating magnetic fields can drive NV spin relaxation, which shows a peak value around the superconducting transition point of niobium at the thermal equilibrium state. External microwave driving at the resonator mode frequency significantly increases the quasiparticle density, leading to enhancement of magnetic noise. We further perform optically detected magnetic resonance measurements to demonstrate quasiparticle magnetic noise mediated off-resonant dipole coupling between the NV center and niobium resonator. Our Letter reports experimental observation of the Hebel-Slichter peak signature by an external sensor outside of a superconductor. The presented study also highlights the advantages of quantum sensors in investigating miniaturized superconducting devices, providing insights into their future performance improvements.

Li, Senlei [Georgia Institute of Technology]↗

NASA NTRSDate not supplied

High Temperature Pressure (HTP) Boron Nitride Nanotube (BNNT): Discovery and Commercialization

Future NASA missions for space exploration require key technological elements that must provide sustainability, survivability and operational envelope in extreme environments, such as the high and low extremes in pressures and temperatures, ionizing radiations, chemical and/or physical corrosion, and hypervelocity particles. Advanced multifunctional materials enable revolutionary design schemes for future aerospace vehicles and structures for the extreme environments of NASA missions. Recent studies of nanocomposite materials have shown the potential for both structural integrity and multifunctional capabilities, such as sensing, actuating, health monitoring, radiation shielding, energy harvesting, thermal management, and thermal protection in extreme environments. After the advent of carbon nanotube (CNT) in 1991, scientists predicted that boron and nitrogen, carbons immediate neighbors on the periodic chart, might also form perfect nanotubes, namely boron nitride nanotubes (BNNTs). The discovery and progress of a new catalyst-free method for synthesizing highly crystalline, very long, and small diameter BNNTs under a high temperature and pressure (HTP) environment have enabled new applications for multifunctional materials. The white color BNNTs offer extraordinary properties including neutron radiation shielding, piezoelectricity, electrostriction, high thermal oxidative stability (>800C in air), not present in CNTs, as well as excellent mechanical strength and toughness, equivalent to CNTs. The characteristics of the BNNTs and their composites along with CNT composites are discussed in this presentation along with their potential aerospace applications in extreme environments.

Cheol Park↗

DOE OSTI2026

Solid-State Syntheses, Crystallographic Spatial Disorders, Thermal Behaviors, and Bandgaps of Hybrid Organic-Inorganic Manganese Halides: A2Mn(Cl/Br)4 (A = NH4+, C(NH2)3+, & C3H4N2+)

By systematically optimizing solid-state synthesis via the concerted use of differential scanning calorimetry and in-situ variable-temperature X-ray diffraction, we report the discovery of four new hybrid organic-inorganic manganese halides A2Mn(Cl/Br)4 (A = NH4+, C(NH2)3+, C3H4N2+), with emphasis on how the organic fragment geometry, polarity, and electron-donating properties influence crystallographic spatial disorders, thermal behaviors, and optical band gaps. With a nonpolar tetrahedral cation, as in (NH4)2MnCl4 (P21/c, mP30) or (NH4)2MnBr4 (C2/c, mC180), the direct optical bandgaps (4.36–4.28 eV) are wider than those with an organic nonpolar planar geometry, as in (C(NH2)3)2MnBr4 (P21/c, mP300, 4.07 eV), or an organic polar planar geometry, as in (C3H4N2+)2MnBr4 (I41/a, tI384, 4.05 eV). Furthermore, the organic components affect the spatial arrangement and dimensionality of the resulting inorganic frameworks comprised of Mn(Cl/Br)6 octahedra, with varying distortions, or spatially disordered MnBr4 tetrahedra. These resulting trends, coupled with the systematic investigation into synthesis, and the motivation behind elucidating the nuanced role of the organic cation, altogether expand upon the phase-space of hybrid materials beyond perovskites and demonstrate the potential for a rational design of hybrid materials with tailored optoelectronic functionalities for advanced energy applications.

Lee, Shannon J.↗

DOE OSTI2025

Customizable wave tailoring nonlinear materials enabled by bilevel inverse design

Abstract Passive wave transformation via nonlinearity is ubiquitous in settings from acoustics to optics and electromagnetics. It is well known that different nonlinearities yield different effects on propagating signals, which raises the question of “what precise nonlinearity is the best for a given wave tailoring application?” In this work, considering a one-dimensional spring-mass chain connected by polynomial springs (a variant of the Fermi-Pasta-Ulam-Tsingou system), we introduce a bilevel inverse design method which couples the shape optimization of structures for tailored constitutive responses with reduced-order nonlinear dynamical inverse design. We apply it to two qualitatively distinct problems—minimization of peak transmitted kinetic energy from impact, and pulse shape transformation—demonstrating our method’s breadth of applicability. For the impact problem, we obtain two fundamental insights. First, small differences in nonlinearity can drastically change the dynamic response of the system, from severely under- to outperforming a comparative linear system. Second, the oft-used strategy of impact mitigation via “energy locking” bistability can be significantly outperformed by our optimal nonlinearity. We validate this case with impact experiments and find excellent agreement. This study establishes a framework for broader passive nonlinear mechanical wave tailoring material design, with applications to computing, signal processing, shock mitigation, and autonomous materials.

Science & Technology - Other Topics↗

DOE OSTI2025

Propane Activation on Pt Electrodes at Room Temperature: Quantification of Adsorbate Identity and Coverage

Abstract C−H bond activation is the first step in manufacturing chemical products from readily available light alkane feedstock and typically proceeds via carbon‐intensive thermal processes. The ongoing emphasis on decarbonization via electrification motivates low‐temperature electrochemical alternatives that could lead to sustainable chemicals production. Platinum (Pt) electrocatalysts have shown activity towards reacting alkanes; however, little is known about propane electrocatalytic activation and conditions suitable for enabling selective oxidation to valuable products. Herein, we utilize a combination of electrochemical mass spectrometry (ECMS) and density functional theory (DFT) calculations to elucidate the potential dependence of propane activation on Pt electrocatalysts. Results show a strong dependence of adsorption on the applied potential in room‐temperature aqueous acidic electrolyte, with a maximum coverage of propane‐derived adsorbates at 0.30 V vs RHE. Using charge deconvolution and deuterated experiments, the mechanism of adsorption was elucidated, and C 3 H 2 * was determined as the average dehydrogenated propane‐derived adsorbate species. DFT calculations further corroborate these results, showing that the formation of deeply dehydrogenated species is energetically accessible at room temperature. The combined theoretical and experimental findings yield insights for selective activation of paraffinic C−H bonds at room temperature, aqueous conditions—a critical step towards decarbonized chemical manufacturing.

Chemistry↗

DOE OSTI2026

The Reaction of Atomic Hydrogen with an Imine: Direct Kinetic Measurements and Computational Studies

Imines are of interest in the combustion modeling of nitrogen-based fuels such as ammonia, as intermediates in atmospheric oxidation of amines, and may offer a new class of environmentally benign substitutes for perhalogenated reagents. Elementary gas-phase rate constants for the consumption of H atoms by 1,1,1,3,3,3-hexafluoro-2-propanimine were measured over 294–736 K using the laser flash photolysis/atomic resonance fluorescence technique. The results are summarized as 3.0 × 10 –11 exp(−14.5 kJ mol –1 /RT) cm 3 molecule –1 s –1 with a confidence interval of ±13%. These are the first temperature-dependent kinetic experiments on an imine of the form R 2 C═NH and thereby provide the only validation of transition-state modeling for such systems. Several pathways are feasible; comparison of theory and experiment suggests the dominant channel is addition of H atoms to the nitrogen atom. On this basis, the observations are rationalized quantitatively. Computations also yield the thermochemistry of (CF 3 ) 2 CNH, with Δ f H 298 = −1232 kJ mol –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Actuating Liquid Crystals Rapidly and Reversibly by Using Chemical Catalysis

Abstract Microtubules and catalytic motor proteins underlie the microscale actuation of living materials, and they have been used in reconstituted systems to harness chemical energy to drive new states of organization of soft matter (e.g., liquid crystals (LCs)). Such materials, however, are fragile and challenging to translate to technological contexts. Rapid (sub‐second) and reversible changes in the orientations of LCs at room temperature using reactions between gaseous hydrogen and oxygen that are catalyzed by Pd/Au surfaces are reported. Surface chemical analysis and computational chemistry studies confirm that dissociative adsorption of H 2 on the Pd/Au films reduces preadsorbed O and generates 1 ML of adsorbed H, driving nitrile‐containing LCs from a perpendicular to a planar orientation. Subsequent exposure to O 2 leads to oxidation of the adsorbed H, reformation of adsorbed O on the Pd/Au surface, and a return of the LC to its initial orientation. The roles of surface composition and reaction kinetics in determining the LC dynamics are described along with a proof‐of‐concept demonstration of microactuation of beads. These results provide fresh ideas for utilizing chemical energy and catalysis to reversibly actuate functional LCs on the microscale.

Chemistry↗

NASA NTRS2026

Fatigue Life of Flow-Formed Aluminum 2195 and 6061 Alloys

The successful design and fabrication of metallic cryotanks for commercial aviation applications require lightweight, durable materials capable of withstanding high pressures and cryogenic temperatures through tens of thousands of thermomechanical refueling cycles. Flow forming is an advanced manufacturing technique that offers high-rate production and scalability for fabricating integrally stiffened cylinders suitable for cryotank applications. This work establishes the durability of flow-formed aluminum alloys by characterizing their fatigue life performance under conditions that mimic cryotank refueling cycles. Residual stresses in flow-formed aluminum-lithium (Al-Li) 2195-T6 cylinders were assessed using the contour method and found to be minimal. Fatigue life testing was conducted on flow-formed Al-Li 2195-T6 at room temperature and cryogenic temperatures (-321°F [-196°C]), with wrought Al-Li 2195-T6 serving as a baseline for comparison. Results showed that flow-formed materials exhibited fatigue performance comparable to or better than wrought materials, with no statistically significant differences observed between different specimen orientations relative to processing directions. Fractography revealed reduced delaminations in the flow-formed Al-Li 2195 samples as compared to wrought, indicating potential improvement to the microstructure that could result in improved service properties. Texture analysis using electron backscattered diffraction (EBSD) indicated recrystallization during heat treatment, potentially contributing to reduced delamination susceptibility. These findings demonstrating flow-formed material durability coupled with the high manufacturing efficiency of flow forming, makes flow forming an attractive process to produce aircraft cryotanks.

EBF3↗

DOE OSTI2026

Magnetism and magnetoelastic effect in the two-dimensional van der Waals multiferroic CuCrP 2 ⁢S 6

Here, we report a magnetic and neutron diffraction study on the ground state magnetism and field evolution of single-crystal van der Waals multiferroic CuCrP 2 ⁢S 6 . The ordered moments align along the 𝑏 axis in the "𝐴-type" antiferromagnetic configuration with a spin-flop transition along the same direction. Field application along 𝑎 introduces a smooth transition to a fully polarized ferromagnetic state via in-plane spin rotation. These findings resolve the ambiguity of the ground state magnetization direction in CuCrP 2 ⁢S 6 and uncover its field responses, providing a firm basis for future magnetoelectric study. A magnetoelastic coupling effect connecting the interlayer spacing and the magnetic order was further revealed, highlighting the out-of-plane strain as an effective control knob for tuning magnetism both in this system and in related van der Waals magnets.

Guo, Jiasen [Oak Ridge National Laboratory (ORNL),↗

DOE OSTI2026

Atomistic Mechanisms of Stress-Dependent Molten Salt Corrosion in NiCr Alloys

Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile stress, while the role of compressive stress has received limited attention. Here, reactive molecular dynamics simulations are used to investigate the coupled effects of applied strain and corrosion in Ni 0.75 Cr 0.25 exposed to molten FLiNaK at 800 °C. A Σ5(210) grain boundary model is subjected to tensile (+4%) to compressive (−4%) uniaxial strains, and corrosion behavior is evaluated through fluorine adsorption, charge redistribution, and grain boundary evolution. Tensile strain accelerates intergranular corrosion susceptibility by reducing local atomic packing through elastic dilation and increasing excess free volume at the grain boundary, which enhances atomic mobility and salt infiltration. In contrast, compressive strain can suppress corrosion by promoting the formation of a ridge-like surface layer along the grain boundary, limiting salt access to the underlying alloy. These results provide atomistic insight into how stress states influence grain boundary corrosion in molten salts.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Detecting thermodynamic phase transition via explainable machine learning of photoemission spectroscopy

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk phases, but their main measurable quantity—electronic energy gaps—is no longer an effective order parameter in low-dimensional and fluctuating systems. Combining angle-resolved photoemission with a domain-adversarial neural network, we report a data-driven method to identify thermodynamic phase transitions solely based on single-particle spectra. We demonstrate 97.6% accuracy in cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with strong superconducting fluctuations. This model notably compensates for the scarcity of experimental data by leveraging virtually inexhaustible simulated data. Further, its explainability reveals the crucial role of in-gap spectral weight in detecting phase fluctuations and thermodynamic transitions. Our work pinpoints the spectroscopic signatures of fluctuating orders and enables using spectroscopy for machine-learning-assisted material discovery for low-dimensional and strong coupling systems.

2D materials↗

NASA NTRSDate not supplied

Microgravity Game Changers: Recent Accomplishments of Microgravity Assisted Materials Experiments on the ISS

This paper discusses important new materials, devices and technology produced in low-Earth orbit (LEO) that have been developed with funding from NASA’s In Space Production Applications (InSPA) Portfolio. In coordination with the International Space Station (ISS) National Laboratory, InSPA supports innovative small businesses and other research & development organizations to develop microgravity-assisted applications that make significant impacts in a wide variety of industries on Earth. These technology development efforts are using the microgravity of orbital space to overcome gravity-induced defects on Earth to create high-value products for terrestrial markets in the areas of semiconductors, pharmaceuticals, and communications. Through 24/7/365 operation on ISS for 25 years, coupled with commercial space transportation and services to, in, and from orbit, the microgravity environment has enabled pioneering science and significant commercial applications, including novel medical advances. World-leading researchers, innovators, and space payload developers provide compelling evidence through demonstrations on the ISS that materials processing in microgravity improves outcomes for a wide range of materials and products at all levels of the organization of matter, from quantum entities such as Bose-Einstein condensates, to crystals, alloys, composites, thin films, and photonics, to stem cells, medical diagnoses, medical treatments, and medical devices for humans. As of 2026, numerous examples proved by demonstration on ISS show the potential of these technologies in various fields. In this paper, a summary of four important experiments is presented.

microgravity medical devices↗

NASA NTRS2005

Microbiological Characterization and Concerns of the International Space Station Internal Active Thermal Control System

Since January 1999, the chemical the International Space Station Thermal Control System (IATCS) and microbial state of (ISS) Internal Active fluid has been monitored by analysis of samples returned to Earth. Key chemical parameters have changed over time, including a drop in pH from the specified 9.5 +/- 0.5 ta = 58.4, an increase in the level of total inorganic carbon (TIC), total organic carbon (TOC) and dissolved nickel (Ni) in the fluid, and a decrease in the phosphate (PO,) level. In addition, silver (AS) ion levels in the fluid decreased rapidly as Ag deposited on internal metallic surfaces of the system. The lack of available Ag ions coupled with changes in the fluid chemistry has resulted in a favorable environment for microbial growth. Counts of heterotrophic bacteria have increased from less than 10 colony-forming units (CFUs)/l00 mL to l0(exp 6) to l0(exp 7) CFUs/100 mL. The increase of the microbial population is of concern because uncontrolled microbiological growth in the IATCS can contribute to deterioration in the performance of critical components within the system and potentially impact human health if opportunistic pathogens become established and escape into the cabin atmosphere. Micro-organisms can potentially degrade the coolant chemistry; attach to surfaces and form biofilms; lead to biofouling of filters, tubing, and pumps; decrease flow rates; reduce heat transfer; initiate and accelerate corrosion; and enhance mineral scale formation. The micro- biological data from the ISS IATCS fluid, and approaches to addressing the concerns, are summarized in this paper.

Monsi C Roman↗

NASA NTRS1993

Combustion for future supersonic transport propulsion

Even with it's marginal performance, Concorde has demonstrated that supersonic civil aircraft are a practical proposition. A second generation machine will need sufficiently good performance for a robust operating system that can provide reliable, frequent service with competitive economics. Additionally, the propulsion system must be acceptable environmentally. That is it must create acceptable noise levels around airports and have acceptable emissions throughout its mission including cruise. Whatever devices may be used to improve the acceptability at subsonic flight conditions, the high operating temperatures at cruise can create difficult targets for the operation of the combustion system both mechanically and in the combustion process itself. While the driving force is ever better fuel consumption and weight to achieve economic viability, a future supersonic transport engine will have cycle temperatures limited only by the mechanical integrity of the major components. The environment of the major components in modern gas turbine engines is dominated by the air delivered by the compressor system. Consequently the maximum compression temperature is governed by materials available for the turbine and compressor discs. The continued improvement of the disc material leads to combustion inlet temperatures beyond today's experience and sets difficult targets for combustion system emissions. This is worsened by the requirement being at cruise and therefore maintained for the major part of the mission. Problems such as creep and oxidation of metallic parts are also considered.

B. W. Lowrie↗

DOE OSTI2026

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗