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At least 163 records · Page 9

High-performance reversible adhesive from PET waste for underwater, structural, and pressure-sensitive applications

Developing versatile, tough, and sustainable adhesives that function effectively in both wet and dry environments is a major challenge. Here, we report a bioinspired design for versatile, tough, and reversible adhesives upcycled from consumer poly(ethylene terephthalate) (PET) waste. Our approach uses solvent-free, room-temperature dynamic cross-linking of deconstructed PET macromonomers with a diacetoacetate cross-linker, generating a dynamic, vinylogous urethane–bonded, amphiphilic adhesive. Tunable cross-linker concentration and amphiphilicity yield versatile adhesives suitable for underwater, structural, and pressure-sensitive applications on diverse substrates. Our adhesive exhibits high lap-shear strength and work of debonding under both wet and dry conditions, outperforming common commercial adhesives. The dynamic bonds enable thermal repair, on-demand multicycle debonding/rebonding, facile removal, and chemical recycling. Our strategy of transforming plastic waste into versatile, tough, and reversible adhesives offers a sustainable solution for both plastic waste management and next-generation adhesive design while also providing a commercially viable pathway for valorizing plastic waste.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reductive pathways in molten inorganic salts enable colloidal synthesis of III-V semiconductor nanocrystals

Colloidal quantum dots, with their size-tunable optoelectronic properties and scalable synthesis, enable applications in which inexpensive high-performance semiconductors are needed. Synthesis science breakthroughs have been key to the realization of quantum dot technologies, but important group III-group V semiconductors, including colloidal gallium arsenide (GaAs), still cannot be synthesized with existing approaches. The high-temperature molten salt colloidal synthesis introduced in this work enables the preparation of previously intractable colloidal materials. We directly nucleated and grew colloidal quantum dots in molten inorganic salts by harnessing molten salt redox chemistry and using surfactant additives for nanocrystal shape control. Synthesis temperatures above 425°C are critical for realizing photoluminescent GaAs quantum dots, which emphasizes the importance of high temperatures enabled by molten salt solvents. We generalize the methodology and demonstrate nearly a dozen III-V solid-solution nanocrystal compositions that have not been previously reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

EchemAMR (electro-chemical microsctructure scale models with adaptive meshing) [SWR-23-111]

A 3D microstructure resolving electrochemical transport and interfacial chemistry solver. Electrode microstructure plays an important role in determining the performance of an electrochemical system, e.g. lithium ion battery. EchemAMR is a microstructure scale model that solves the governing equations for ion transport, electrical current continuity, interfacial chemistry and structural mechanics. Complex microstructure geometries from imaging can be directly imported into EchemAMR. A volume fraction based description of the geometry on Cartesian grid with an immersed interface formulation enables simplified meshing and large-scale simulations with millions of degrees of freedom. EchemAMR has been tested against systems with analytic solutions for numerical convergence and highly resolved lithium ion battery microstructures. EchemAMR demonstrates excellent mass conversation and efficient scaling on heterogenous High-Performance Computing (HPC) with central and graphics processing units.

Sitaraman, Hariswaran↗

A GPU-based compressible combustion solver for applications exhibiting disparate space and time scales

High-speed chemically active flows pose significant computational challenges due to their disparate space and time scales, with stiff chemistry often dominating simulation time. While modern scientific computing programs achieve exascale performance by leveraging graphics processing units (GPUs), existing GPU-based compressible combustion solvers face critical limitations in memory management, load balancing, and handling the highly localized nature of chemical reactions. To this end, we present a high-performance compressible reacting flow solver built on the AMReX framework and optimized for multi-GPU settings. Here, our approach addresses three GPU performance bottlenecks: memory access patterns through column-major storage optimization, computational workload variability via a bulk-sparse integration strategy for chemical kinetics, and multi-GPU load distribution for adaptive mesh refinement applications. The solver adapts existing matrix-based chemical kinetics formulations to multi-grid contexts. Using representative combustion applications, including 2D and 3D detonations and a 3D jet-in-crossflow configuration, we demonstrate 1.4–5× performance improvements over initial implementations on an in-house cluster of NVIDIA H100 GPUs, and near-ideal weak scaling on the Frontier supercomputer (Oak Ridge Leadership Computing Facility) with up to 1024 AMD Instinct MI250X GPUs. Roofline analysis reveals substantial improvements in arithmetic intensity for both convection (∼ 10 ×) and chemistry (∼ 4 ×) routines, confirming efficient utilization of GPU memory bandwidth and computational resources.

42 ENGINEERING↗

Durable and High-Performance SOECs Based on Proton Conductors for Hydrogen Production

Proton-conducting solid oxide electrolysis cells (P-SOECs) are a promising technology for cost-effective and efficient production of green hydrogen. Breakthroughs in materials development, optimization of cell structure, and achievement of high performance and durability are essential to significantly increase the commercial competitiveness of these technologies. The main objective of this project is to gain scientific knowledge for the rational design, fabrication, and demonstration of a robust, highly efficient, and low-cost SOEC technology based on a proton-conducting electrolyte membrane for hydrogen production. We focused on better understanding the degradation mechanisms of proton-conducting electrolytes, air electrodes, and catalyst materials under electrolysis mode to develop an effective strategy for rationalizing new materials that are vital for enhancing cell performance and durability. The scope includes enhancing the performance and durability of the electrolyte and electrode materials under realistic operating conditions, developing highly active and robust catalysts to minimize electrode losses while improving tolerance to contaminant poisoning, revealing the mechanism of enhanced activity and stability of the catalyst, and understanding the underlying degradation mechanisms. In addition, various characterization techniques were employed to gain a fundamental understanding of the materials’ behavior and their impact on cell performance, providing vital information to guide materials discovery and cell design. After defect chemistry engineering, the optimized donor and acceptor co-doped electrolytes BaMo/W 0.03 Ce 0.71 Yb 0.26 O 3-δ (BM/W03) showed substantially improved chemical stability against high concentrations of CO 2 and H 2 O compared to the state-of-the-art electrolyte (BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ , BZCYYb1711) while maintaining comparable ionic conductivity and ionic transference number. To bypass the inherent trade-off between conductivity and chemical stability, we fabricated a bi-layer electrolyte composed of BZCYYb1711 coated with a highly-stable thin layer of BaHf 0.83 Yb 0.17 O 3-δ (BHYb). This bi-layer electrolyte displayed excellent chemical stability against high concentration CO 2 ; there was no detectable formation of BaCO 3 after exposure to 97% CO 2 (with 3% H 2 O) at 500 °C for 1000 hours and the rate of degradation in resistance was about 0.4% per 1,000 hours (kh). In contrast, the same BZCYYb1711 electrolyte without a BHYb coating degraded significantly under the same testing conditions; the degradation rate was increased to 5.1%/kh. In addition, a triple conducting air electrode Ba 0.9 Pr 0.1 Hf 0.1 Y0.1Co 0.8 O 3-δ (BPHYC) was developed by heavily doping transition metal ions into a proton-conducting material. This air electrode material, composed of 3 distinct phases, exhibits superior electrocatalytic activity due to the synergistic effect from the three component phases. Moreover, an active and durable catalyst, La 2 Ni 0.5 Fe 0.5 O 4+δ (LNF), was developed, showing excellent catalytic activity and contaminant tolerance, with a degradation rate of only 0.49%/kh when exposed to high concentrations of steam and Cr. Finally, single cells were constructed from the best electrolytes, electrodes, and catalyst coatings developed in this project. These cells demonstrated superior high current density at a given cell voltage, high roundtrip efficiency, and remarkable durability (up to 1000 hours of operation).

08 HYDROGEN↗

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗

Environmentally Friendly Use of Carbon Ore for Advanced Building Materials for Homes and Commercial Buildings

Through this effort, X-MAT CCC sought to confirm the utility and commercialization potential of carbon-derived building materials (CDBM) technology licensed from our partner, Semplastics. These CDBM products contain at least 52% coal-derived carbon by mass. Including the binders within the resin, the products contain at least 71% carbon by mass overall, meeting a key criterion for DE-FOA-0002185 – Area of Interest (AOI) 5 – Design Research and Development, Validation, and Fabrication of a Prototype Carbon-Based Building. The Phase II project has resulted in a technology demonstrator prototype structure, a detailed design for a carbon-based building, and updated techno-economic analysis (TEA) including detailed market surveys to show the commercial viability of CDBM products. We pursued the following objectives in Phase II: (1) construction of a partial building shell as a technology demonstrator, (2) testing of CDBM products, individually and in assemblies, (3) demonstration of bonding of CDBM and traditional building materials (TBM) in structural applications, (4) production of a detailed design for a carbon-based building, and (5) an update of the TEA that was performed in Phase I. In Phase II, X-MAT CCC and our industry team performed the development and testing needed to improve the maturity of the technology from a Technology Readiness Level (TRL) of 5 to TRL 6. CDBM have been shown by our partner Semplastics to exhibit a number of high-performance characteristics, including high strength (five times the flexure strength of the best commercial brick, and more than twice the compressive strength of construction-grade concrete block), lower density, improved mechanical durability and abrasion resistance, very high temperature stability, and resistance to chemicals, acids, salts, and water. These properties offer significant improvements over conventional building materials. Phase II built upon the work accomplished in Phase I by performing technical and economic research and development to confirm the viability of CDBM as commercial products in various markets. Acknowledgment: This material is based upon work supported by the Department of Energy under Award Number DE-FE0031985.

01 COAL, LIGNITE, AND PEAT↗

S&TR September 2025: Computing Grand Challenge Turns 20

Livermore’s Computing Grand Challenge Program enters its 20th year with more unclassified high-performance computing (HPC) power than ever before. This unique, peer-reviewed competition awards HPC allocations on top supercomputers to multidisciplinary teams with high-impact projects. The Grand Challenge encourages researchers to innovate, pushes scientific discovery to new heights, improves the Laboratory’s HPC capabilities, and extends HPC accessibility to collaborators. Awardees must adapt to successive generations of HPC hardware and learn to run simulations at scale. The feature article spotlights three Grand Challenge teams whose research broke new ground in key scientific pursuits—the essence of dark matter, explosion-generated seismic waves, and protein interactions linked to cancer—while underscoring the importance of academic partnerships and considering the program’s future.

07 ISOTOPE AND RADIATION SOURCES↗

The Structure-Properties Relationship of Alternative Bismaleimide Variants for Candidacy for Additive Manufacturing

Modernizing the manufacturing of high-performance polymer foams such as amino-poly(oxadiazole) bismaleimide (APO-BMI), a bismaleimide resin with superior thermal and compressive strength that incorporates additive manufacturing (AM) techniques, is crucial for its applications, but the parameters for AM can be challenging based on the physical properties of the associated monomer. For our applications, selective laser sintering (SLS) is typically used. SLS is a 3D printing technique that allows for complex shapes and geometries without structural supports while also providing high resolution material. However, printing thermosets like APO-BMI with SLS is challenging due to the complex melting and curing considerations required when selecting parameters. Additionally, the temperature difference between melting and curing of APO-BMI is over a hundred º C, which makes selecting a sintering window especially difficult. This work explores structural modifications of APO-BMI that may be more amenable for selective laser sintering. The effects of how different structural changes such as substitution pattern, heteroatom identity in the bridge, and bridge length affect the thermal properties of the material were also compared. All APO variants were found to have a smaller temperature window between the melting and curing peaks based on differential scanning calorimetry (DSC) which is advantageous for SLS. Small structural changes significantly altered the melting and curing properties of APO. Additionally, DSC revealed significant polymorphisms in APO-BMI and other APO variants which could be attributed to differences in thermal history and would need to be considered when adapting for SLS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Jumpstart Opportunities to Unleash Leadership in Energy Storage (JOULES)

Current-generation Li-ion batteries with cobalt- and nickel-containing cathodes and graphite anodes are approaching performance and cost limits. In this program, 24M Technologies, Inc. (24M) is teaming with the Massachusetts Institute of Technology (MIT) and University of Michigan (UM) to develop low cost and fast charging sodium metal batteries with good low-temperature performance and high energy density, building upon previous work performed under ARPA-E programs. Key achievements include optimization of solid electrolyte and anode current collector, optimized cathode active materials, development of high-performance electrolyte formulations, and integration of these components into full cells. The cell design incorporates (1) an ultra-thick cathode (>9 mAh/cm 2 ) comprising advanced cobalt-free, sodium cathode active material, (2) advanced fast-charging electrolyte (up to 12 mS/cm) developed using machine learning and automated high-throughput screening technology by UM, and (3) ceramic modified separator that enable smooth Na transport and deposition, developed at MIT, enabling a high-energy density anode-free configuration and maximizing the energy density of sodium batteries. The team has successfully combined these approaches to sodium chemistry and paved the way to meeting the fast-charging, high-energy density, and low-cost requirements of next-generation drone, electric vertical take-off and -landing, and electric vehicle batteries. Performance for anode-free sodium cells developed under this program is more powerful than the commercial Li-ion batteries. The final deliverable cell design has achieved over 300 Wh/kg and volumetric energy density above 800 Wh/L (Table 1). Additionally, the team has achieved over (1) a lifetime of 340 cycles, (2) 80% capacity retention at -20 °C (compared 25 °C), and (3) the ability to fast charge to 80% SOC in 20 minutes.

25 ENERGY STORAGE↗

Epitaxial Growth of Ga2O3: A Review

Beta-phase gallium oxide (β-Ga2O3) is a cutting-edge ultrawide bandgap (UWBG) semiconductor, featuring a bandgap energy of around 4.8 eV and a highly critical electric field strength of about 8 MV/cm. These properties make it highly suitable for next-generation power electronics and deep ultraviolet optoelectronics. Key advantages of β-Ga2O3 include the availability of large-size single-crystal bulk native substrates produced from melt and the precise control of n-type doping during both bulk growth and thin-film epitaxy. A comprehensive understanding of the fundamental growth processes, control parameters, and underlying mechanisms is essential to enable scalable manufacturing of high-performance epitaxial structures. This review highlights recent advancements in the epitaxial growth of β-Ga2O3 through various techniques, including Molecular Beam Epitaxy (MBE), Metal-Organic Chemical Vapor Deposition (MOCVD), Hydride Vapor Phase Epitaxy (HVPE), Mist Chemical Vapor Deposition (Mist CVD), Pulsed Laser Deposition (PLD), and Low-Pressure Chemical Vapor Deposition (LPCVD). This review concentrates on the progress of Ga2O3 growth in achieving high growth rates, low defect densities, excellent crystalline quality, and high carrier mobilities through different approaches. It aims to advance the development of device-grade epitaxial Ga2O3 thin films and serves as a crucial resource for researchers and engineers focused on UWBG semiconductors and the future of power electronics.

Chemistry↗

High performance addition-type thermoplastics (ATTs) - Evidence for the formation of a Diels-Alder adduct in the reaction of an acetylene-terminated material and a bismaleimide

Recently, the concept and demonstration of a new versatile synthetic reaction for making a large number of high-performance addition-type thermoplastics (ATTs) were reported. The synthesis shows promise for providing polymers having an attractive combination of easy processability, good toughness, respectable high temperature mechanical performance, and excellent thermo-oxidative stability. The new chemistry involves the reaction of an acetylene-terminated material with a bismaleimide or benzoquinone. In order to clarify the reaction mechanism, model compound studies were undertaken in solutions as well as in the solid state. The reaction products were purified by flash chromatography and characterized by conventional analytical techniques including NMR, FT-IR, UV-visible, mass spectroscopy, and high pressure liquid chromatography. The results are presented of the model compound studies which strongly support the formation of a Diels-Alder adduct in the reaction of an acetylene-terminated compound and a bismaleimide or benzoquinone.

Pater, R. H.↗

Synthesis and Characterization of Modified Phenylethynyl Imides

As an ongoing effort to develop structural adhesives for high-performance aerospace applications, recent work has focused on phenylethynyl terminated imide (PETI) oligomers. The work reported herein involves the synthesis and characterization of a series of phenylethynyl containing oligomers designated LARC(TM) MPEI (modified phenylethynyl imide). These oligomers presumably contain mixtures of linear, branched and star-shaped molecules. The fully imidized polymers exhibited minimum melt viscosities as low as 600 poise at 335 C, significantly lower than equivalent molecular weight linear materials. Ti/Ti lap shear specimens processed at 288 C under 15 psi showed tensile shear strengths as high as approx. 6000 psi and 5200 psi at ambient temperature and 177 C respectively. The chemistry and properties of these new MPEIs are presented and compared with an optimized linear PETI, LARC(TM)PETI-5.

Jensen, B. J.↗

NASA Tech Briefs, July 2013

Dielectrophoresis-Based Particle Sensor Using Nanoelectrode Arrays; Multi-Dimensional Damage Detection for Surfaces and Structures; ULTRA: Underwater Localization for Transit and Reconnaissance Autonomy; Autonomous Cryogenic Leak Detector for Improving Launch Site Operations; Submillimeter Planetary Atmospheric Chemistry Exploration Sounder; Method for Reduction of Silver Biocide Plating on Metal Surfaces; Silicon Micromachined Microlens Array for THz Antennas; Forward-Looking IED Detector Ground Penetrating Radar; Fully Printed, Flexible, Phased Array Antenna for Lunar Surface Communication, Battery Charge Equalizer with Transformer Array; An Efficient, Highly Flexible Multi-Channel Digital Downconverter Architecture; Dimmable Electronic Ballast for a Gas Discharge Lamp; Conductive Carbon Nanotube Inks for Use with Desktop Inkjet Printing Technology; Enhanced Schapery Theory Software Development for Modeling Failure of Fiber-Reinforced Laminates; High-Performance, Low-Temperature-Operating, Long-Lifetime Aerospace Lubricants; Carbon Nanotube Microarrays Grown on Nanoflake Substrates; Differential Muon Tomography to Continuously Monitor Changes in the Composition of Subsurface Fluids; Microgravity Drill and Anchor System; 20 Granular Media-Based Tunable Passive Vibration Suppressor; 21 Miga Aero Actuator and 2D Machined Mechanical Binary Latch; Micro-XRF for In Situ Geological Exploration of Other Planets; Hydrogen-Enhanced Lunar Oxygen Extraction and Storage Using Only Solar Power; Uplift of Ionospheric Oxygen Ions During Extreme Magnetic Storms; Miniaturized, High-Speed, Modulated X-Ray Source; Hollow-Fiber Spacesuit Water Membrane Evaporator 25 High-Power Single-Mode 2.65-micrometers InGaAsSb/AlInGaAsSb Diode Lasers; Optical Device for Converting a Laser Beam Into Two Co-aligned but Oppositely Directed Beams; A Hybrid Fiber/Solid-State Regenerative Amplifier with Tunable Pulse Widths for Satellite Laser Ranging; X-Ray Diffractive Optics; SynGenics Optimization System (SynOptSys); 29 CFD Script for Rapid TPS Damage Assessment; radEq Add-On Module for CFD Solver Loci-CHEM; Science Opportunity Analyzer (SOA) Version 8; 30 Autonomous Byte Stream Randomizer; Distributed Engine Control Empirical/Analytical Verification Tools; Dynamic Server-Based KML Code Generator Method for Level-of-Detail Traversal of Geospatial Data; Automated Planning of Science Products Based on Nadir Overflights and Alerts for Onboard and Ground Processing; Linked Autonomous Interplanetary Satellite Orbit Navigation; Risk-Constrained Dynamic Programming for Optimal Mars Entry, Descent, and Landing; Scheduling Operations for Massive Heterogeneous Clusters; Deepak Condenser Model (DeCoM); Flight Software Math Library; Recirculating 1-K-Pot for Pulse-Tube Cryostats; 35 Method for Processing Lunar Regolith Using Microwaves; Wells for In Situ Extraction of Volatiles from Regolith (WIEVR); and Estimating the Backup Reaction Wheel Orientation Using Reaction Wheel Spin Rates Flight Telemetry from a Spacecraft.

Source record↗

Implicit Thermochemical Nonequilibrium Flow Simulations on Unstructured Grids using GPUs

Thermochemical nonequilibrium flow simulation capabilities have been previously implemented, verified, and validated for central processing unit (CPU) systems in NASA’s unstructured-grid computational fluid dynamics solver FUN3D. Many exascale-class high-performance computing systems will rely on graphics processing unit (GPU) architectures for high throughput and energy efficiency; thus, CPU-based scientific computing software unable to effectively utilize these systems must be updated. In this work, we present a CUDA C++ implementation of FUN3D’s thermochemical nonequilibrium flow simulation capabilities targeting NVIDIA Tesla GPUs. An overview of the porting and optimization strategy is described and performance comparisons with other recent architectures are presented. Scaling to thousands of GPUs is demonstrated, yielding computational performance equivalent to that of several million CPU cores. The implementation enables efficient, high-fidelity, scale-resolving simulations of thermochemical nonequilibrium flows for many applications including atmospheric entry, hypersonics, and combustion.

GPU↗

Soluble Organic Matter (SOM) analysis of the Hayabusa2 samples: The first results

The Hayabusa2 spacecraft successfully collected the surface and possible sub-surface materials of the asteroid 162173 Ryugu. Ryugu is a C-type asteroid characterized by a low-albedo surface probably consisting of hydrous minerals and carbonaceous materials. [1] The direct optical and spectral analysis of the returned samples indicates that Ryugu material is dominated by hydrous carbonaceous chondrite-like matter (similar to CI chondrites) [2]. Since carbonaceous chondrites have generally yielded various types of organic matter, the collected Ryugu grains are expected to contain diverse types of organic compounds including bio-related molecules. The occurrence of organic compounds in the Ryugu surface will provide clues to the evolution of prebiotic molecules and their preservations associated with aqueous alteration of the primitive asteroid. The initial analysis of soluble organic matter (SOM) of the Hayabusa2-returned samples has been performed by an international team consisting of 32 members. Because the sample amount available for comprehensive SOM analyses is limited, and because the SOM is expected to be present as a complex mixture of various types of organic compounds with very small concentrations of each compound, high-sensitivity and high-resolution analytical techniques have been developed using carbonaceous meteorites [e.g. 3]. Two aggregate samples of the Ryugu grains (A106 and C107) were allocated for the solvent extractions and bulk carbon (C), hydrogen (H), nitrogen (N), sulfur (S) and oxygen (O) measurements. The A106 sample was collected during the 1st sampling in February 2019 and the C107 sample was collected during the 2nd sampling in July 2019 after the Small Carry Impactor (SCI) operation. They consist mainly of particles smaller than 1 mm in diameter, and each sample mass was 38-39 mg. They were firstly investigated spectroscopically in the near infrared wavelength range by the Stone Team prior to the solvent extractions. Other small grains (A0080 and C0057) were also allocated for this study to investigate the spatial distribution of organic compounds on the sample surface. The extraction and analytical measurements implemented by the SOM Team are summarized in Figure 1. Each powder sample was extracted sequentially with non-polar to polar solvents, i.e., hexane, dichloromethane (DCM), methanol (MeOH) and H2O, for non-targeted analysis to reveal the compound composition. Each solvent extract was analyzed by solution state nuclear magnetic resonance (NMR) spectroscopy [4], Fourier transform- ion cyclotron resonance/mass spectrometry (FT-ICR/MS) with ESI and APPI ionization [5] and by high-resolution mass spectroscopy using Orbitrap MS coupled with nano-liquid chromatography (nanoLC/Orbitrap MS) [6], and using two dimensional gas chromatography/mass spectrometry (GC×GC/MS). The extracted residues were passed to the Chemistry Team for further inorganic element analysis. The other powder sample was subjected to the hot water extraction for amino acid analyses including chiral isomer separation, which was performed by three-dimensional (3D) high-performance liquid chromatography (HPLC) with high-sensitivity fluorescence detection (FD) [7] and by HPLC/FD coupled with quadrupole-time of flight/mass spectrometry (QToF/MS) [8]. After the hot water extraction, the residue was split into two halves. One half was further extracted with hydrochloric acid (HCl) to analyze for amino acids in bound-form. The other half was sequentially extracted with DCM/MeOH (1/1) to analyze semi-polar compounds such as polycyclic aromatic hydrocarbons (PAHs) by GC/MS, followed by further extraction with formic acid to analyze polar heterocyclic compounds, and subsequent extraction with HCl to detect bound-form polar compounds. The extracted residues were passed to the IOM Team for the analysis of insoluble organic matter (IOM). Compound-specific stable isotope analyses will be performed using GC/combustion/isotope ratio mass spectrometry (GC/C/IRMS) if the compound concentration is high enough to enable such an isotopic measurement. All extraction procedures were performed on an ISO 6 (Class 100) clean bench inside an ISO 5 (Class 1000) clean room. Baked serpentine powder was also analyzed as a procedural blank. In situ organic compound analysis with the molecular imaging was performed using desorption electrospray ionization (DESI) equipped with Orbitrap MS [9, 10], followed by spatial imaging of organic compounds using ToF/secondary ion mass spectrometry (ToF/SIMS) [11]. The bulk chemical and isotopic compositions of CNS and HO were determined using nano-elemental analysis/isotope ratio mass spectrometry (nanoEA/IRMS) [12] and EA/pyrolysis/IRMS, respectively. We have identified a variety of indigenous organic compounds in the extracts of both A106 and C107 samples. The Ryugu grains host organic molecules under the high-vacuum and cosmic-ray irradiation environment of the asteroid surface. The analysis of extracted molecules is in progress, and the first results will be presented at the symposium.

Hiroshi Naraoka↗

Dragonfly Rotor Optimization using Machine Learning Applied to an OVERFLOW Generated Airfoil Database

NASA’s 4th New Frontiers Mission is the Titan Dragonfly relocatable lander. This coaxial quadrotor vehicle will be launched on a rocket to Titan in 2028. Following a gravity assisted Earth flyby and an approximate 6-year transit, Dragonfly will enter the Titan atmosphere around 2034 with the goal of exploring Titan’s pre-biotic chemistry and habitability. The multirotor design for this unique application has continually evolved since 2016 with constraints such as Titan’s cryogenic atmosphere at 95 Kelvin (-288 F), gravity 14% that of Earth’s, atmospheric density 440% of standard sea-level air, and the inability to test the entire system together under all these conditions until the first flight on Titan. This paper focuses on rotor design aspects of the Dragonfly lander and introduces a novel framework for multirotor design optimization considering multiple flight conditions. The methodology leverages machine learning methods and is demonstrated in the context of Dragonfly. A new OVERFLOW Machine Learning Airfoil Performance (PALMO) database is first presented. PALMO is then wrapped inside a Bayesian optimization framework and applied to a 4-rotor system (one side of the Dragonfly lander). Training data is generated on each iteration of the optimization using the CAMRAD-II comprehensive analysis software to evaluate successive rotor designs in multiple relevant flight conditions. An optimal design for the 4-rotor system was found with approximately 900 rotor designs analyzed in CAMRAD-II, which required 9 million queries of the PALMO surrogate models. This demonstration case evaluated 10,000,000 potential candidate rotor designs in 5.5 hours on 114 CPU cores using uniform inflow, and in 27.8 hours using the prescribed wake model. This work thus enables mid-fidelity rotor design optimization without requiring access to high-performance computing.

Dragonfly↗

Progress of Aluminum/Air Battery Development for SUSAN Electrofan Project

Safe and high-performance battery technologies are demanded by the Subsonic Single Aft eNgine (SUSAN) Electrofan concept design project under National Aeronautics and Space Administration (NASA) electrified aircraft development program. Aluminum (Al)-air battery with very high theoretical specific energy density, is considered as promising battery chemistry which has the potential to meet the targeted specific energy goal of primary battery energy technology for the SUSAN project. In addition to having the exceptional electrochemical properties, aluminum is light weight, rich abundance, low cost, environmentally friendly, and has a good electrical conductivity and recyclability, which is among the key characteristics of SUSAN project on battery energy needs. A non-flammable aqueous electrolyte is used to prevent the fire and thermal runaway hazard for the safety of this battery chemistry. However, there are challenges for Al-air battery in practical application, mainly due to self-corrosion of Al and slow kinetics of oxygen reduction in air-cathode to impact the high-rate performance. Progress on addressing these challenges was made and some of the results were reported in our previous paper. In this paper, the focus is on the investigation of various factors, including electrolyte concentrations, temperature, and air-cathode loadings on ionic transport properties and discharge performance at different current densities. The results are discussed, and the progress is reported.

James J Wu↗