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DOE OSTI2022

Computational Prediction of Water Sorption in Facilitated Transport Membranes

Polymeric facilitated transport membranes (FTMs) have emerged as an innovative class of promising carbon capture technology. Studies have shown that the transport properties of an FTM are significantly influenced by its water uptake. In order to better quantify FTM performance, we herein explore the potential of computational techniques to predict the equilibrium water uptake values of FTMs. Two prediction approaches were examined. First, the water sorption was explicitly simulated by iteratively conducting grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. Second, the water sorption was predicted based on the chemical potential of the adsorbed water, which was calculated using the Widom insertion or continuous fractional component Monte Carlo (CFCMC) method. The chemical potential-based approach with CFCMC demonstrated good prediction of the equilibrium water uptake values of FTMs with poly(N-vinylformamide-co-vinylamine) as fixed-site carrier and 2-(1-piperazinyl)ethylamine sarcosinate as mobile carrier. The predicted water uptake values increased with increasing mobile carrier content and were in good agreement with the experimental values. Furthermore, the higher water uptake promoted the diffusion of CO 2 , N 2 , and mobile carrier as well as slightly stifled the sorption of N 2 . Such an approach significantly contributes to a more comprehensive theoretical evaluation of FTMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics

Abstract Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and grain edge tunnels grow and connect to free surfaces. In this study, a hybrid multi-scale/multi-physics simulation approach is presented to investigate these mechanisms of fission gas release at the mesoscale. In this approach, fission gas production, diffusion, clustering to form intragranular bubbles, and re-solution within grains are included using spatially resolved cluster dynamics in the Xolotl code. GB migration and intergranular bubble growth and coalescence are included using the phase field method in the MARMOT code. This hybrid model couples Xolotl to MARMOT using the MultiApp and Transfer systems in the MOOSE framework, with Xolotl passing the arrival rate of gas atoms at GBs and intergranular bubble surfaces to MARMOT and MARMOT passing evolved GBs and bubble surface positions to Xolotl. The coupled approach performs well on the two-dimensional simulations performed in this work, producing similar results to the standard phase field model when Xolotl does not include fission gas clustering or re-solution. The hybrid model performs well computationally, with a negligible cost of coupling Xolotl and MARMOT and good parallel scalability. The hybrid model predicts that intragranular fission gas clustering and bubble formation results in up to 70% of the fission gas being trapped within grains, causing the increase in the intergranular bubble fraction to slow by a factor of six. Re-solution has a small impact on the fission gas behavior at 1800 K but it has a much larger impact at 1000 K, resulting in a twenty-times increase in the concentration of single gas atoms within grains. Due to the low diffusion rate, this increase in mobile gas atoms only results in a small acceleration in the growth of the intergranular bubble fraction. Finally, the hybrid model accounts for migrating GBs sweeping up gas atoms. This results in faster intergranular bubble growth with smaller initial grain sizes, since the additional GB migration results in more immobile gas clusters reaching GBs.

Kim, Dong-Uk↗

NASA NTRS2004

Sensor Web for Spatio-Temporal Monitoring of a Hydrological Environment

The Sensor Web is a macroinstrument concept that allows for the spatio-temporal understanding of an environment through coordinated efforts between multiple numbers and types of sensing platforms, including, in its most general form, both orbital and terrestrial and both fixed and mobile. Each of these platforms, or pods, communicates within its local neighborhood and thus distributes information to the instrument as a whole. The result of sharing and continual processing of this information among all the Sensor Web elements will result in an information flow and a global perception of and reactive capability to the environment. As illustrated, the Sensor Web concept also allows for the recursive notion of a web of webs with individual distributed instruments possibly playing the role of a single node point on a larger Sensor Web instrument. In particular, the fusion of inexpensive, yet sophisticated, commercial technology from both the computation and telecommunication revolutions has enabled the development of practical, fielded, and embedded in situ systems that have been the focus of the NASA/JPL Sensor Webs Project (http://sensorwebs.jpl.nasa.gov/). These Sensor Webs are complete systems consisting of not only the pod elements that wirelessly communicate among themselves, but also interfacing and archiving software that allows for easy use by the end-user. Previous successful deployments have included environments as diverse as coastal regions, Antarctica, and desert areas. The Sensor Web has broad implications for Earth and planetary science and will revolutionize the way experiments and missions are conceived and performed. As part of our current efforts to develop a macrointelligence within the system, we have deployed a Sensor Web at the Central Avra Valley Storage and Recovery Project (CAVSARP) facility located west of Tucson, AZ. This particular site was selected because it is ideal for studying spatio-temporal phenomena and for providing a test site for more sophisticated hydrological studies in the future.

Delin, K. A.↗

NASA NTRS2015

High Performance EVA Glove Collaboration: Glove Injury Data Mining Effort

Human hands play a significant role during Extravehicular Activity (EVA) missions and Neutral Buoyancy Lab (NBL) training events, as they are needed for translating and performing tasks in the weightless environment. Because of this high frequency usage, hand and arm related injuries are known to occur during EVA and EVA training in the NBL. The primary objectives of this investigation were to: 1) document all known EVA glove related injuries and circumstances of these incidents, 2) determine likely risk factors, and 3) recommend interventions where possible that could be implemented in the current and future glove designs. METHODS: The investigation focused on the discomforts and injuries of U.S. crewmembers who had worn the pressurized Extravehicular Mobility Unit (EMU) spacesuit and experienced 4000 Series or Phase VI glove related incidents during 1981 to 2010 for either EVA ground training or in-orbit flight. We conducted an observational retrospective case-control investigation using 1) a literature review of known injuries, 2) data mining of crew injury, glove sizing, and hand anthropometry databases, 3) descriptive statistical analyses, and finally 4) statistical risk correlation and predictor analyses to better understand injury prevalence and potential causation. Specific predictor statistical analyses included use of principal component analyses (PCA), multiple logistic regression, and survival analyses (Cox proportional hazards regression). Results of these analyses were computed risk variables in the forms of odds ratios (likelihood of an injury occurring given the magnitude of a risk variable) and hazard ratios (likelihood of time to injury occurrence). Due to the exploratory nature of this investigation, we selected predictor variables significant at p≤0.15. RESULTS: Through 2010, there have been a total of 330 NASA crewmembers, from which 96 crewmembers performed 322 EVAs during 1981-2010, resulting in 50 crewmembers being injured inflight and 44 injured during 11,704 ground EVA training events. Of the 196 glove related injury incidents, 106 related to EVA and 90 to EVA training. Over these 196 incidents, 277 total injuries (126 flight; 151 training) were reported and were then grouped into 23 types of injuries. Of EVA flight injuries, 65% were commonly reported to the hand (in general), metacarpophalangeal (MCP) joint, and finger (not including thumb) with fatigue, abrasion, and paresthesia being the most common injury types (44% of total flight injuries). Training injuries totaled to more than 70% being distributed to the fingernail, MCP joint, and finger crotch with 88% of the specific injuries listed as pain, erythema, and onycholysis. Of these training injuries, when reporting pain or erythema, the most common location was the index finger, but when reporting onycholysis, it was the middle finger. Predictor variables specific to increased risk of onycholysis included: female sex (OR=2.622), older age (OR=1.065), increased duration in hours of the flight or training event (OR=1.570), middle finger length differences in inches between the finger and the EVA glove (OR=7.709), and use of the Phase VI glove (OR=8.535). Differentiation between training and flight and injury reporting during 2002-2004 were significant control variables. For likelihood of time to first onycholysis injury, there was a 24% reduction in rate of reporting for each year increase in age. Also, more experienced crewmembers, based on number of EVA flight or training events completed, were less likely to report an onycholysis injury (3% less for every event). Longer duration events also found reporting rates to occur 2.37 times faster for every hour of length. Crewmembers with larger hand size reported onycholysis 23% faster than those with smaller hand size. Finally, for every 1/10th of an inch increase in difference between the middle finger length and the glove, the rate of reporting increased by 60%. DISCUSSION: One key finding was that the Series 4000 glove had a lower injury risk than the Phase VI, which provides a platform for further evaluation. General interventions that reduce hand overexertion and repetitive use exposure through tool development, procedural changes and shorter exposures may be one mitigation path, but due to the way the training event times were reported, we cannot provide a guideline for a specific event duration change. When the finger length was different from the glove length, the risk of injury increased indicating that the use of larger finger take-ups could be contributing to injury and therefore may not be recommended. Prior to this investigation, there was one previous investigation indicating hand anthropometry may be related to onycholysis. We found different hand anthropometry variables indicated by this investigation as compared to the prior, specifically differences in middle finger length compared to glove finger length, which point more towards a sizing issue than a specific anthropometry issue. Additionally, although this investigation has identified sizing as an issue, the force and environmental-related variables of the EVA glove that could also cause injury were not accounted for.

Reid, C. R.↗

DOE OSTI2019

Correlated Migration Invokes Higher Na + ‐Ion Conductivity in NaSICON‐Type Solid Electrolytes

Abstract Na super ion conductor (NaSICON), Na 1+ n Zr 2 Si n P 3– n O 12 is considered one of the most promising solid electrolytes; however, the underlying mechanism governing ion transport is still not fully understood. Here, the existence of a previously unreported Na5 site in monoclinic Na 3 Zr 2 Si 2 PO 12 is unveiled. It is revealed that Na + ‐ions tend to migrate in a correlated mechanism, as suggested by a much lower energy barrier compared to the single‐ion migration barrier. Furthermore, computational work uncovers the origin of the improved conductivity in the NaSICON structure, that is, the enhanced correlated migration induced by increasing the Na + ‐ion concentration. Systematic impedance studies on doped NaSICON materials bolster this finding. Significant improvements in both the bulk and total ion conductivity (e.g., σ bulk = 4.0 mS cm −1 , σ total = 2.4 mS cm −1 at 25 °C) are achieved by increasing the Na content from 3.0 to 3.30–3.55 mol formula unit −1 . These improvements stem from the enhanced correlated migration invoked by the increased Coulombic repulsions when more Na + ‐ions populate the structure rather than solely from the increased mobile ion carrier concentration. The studies also verify a strategy to enhance ion conductivity, namely, pushing the cations into high energy sites to therefore lower the energy barrier for cation migration.

Zhang, Zhizhen↗

DOE OSTI2024

Small, solubilized platinum nanocrystals consist of an ordered core surrounded by mobile surface atoms

In situ structures of Platinum (Pt) nanoparticles (NPs) can be determined with graphene liquid cell transmission electron microscopy. Atomic-scale three-dimensional structural information about their physiochemical properties in solution is critical for understanding their chemical function. We here analyze eight atomic-resolution maps of small (<3 nm) colloidal Pt NPs. Their structures are composed of an ordered crystalline core surrounded by surface atoms with comparatively high mobility. 3D reconstructions calculated from cumulative doses of 8500 and 17,000 electrons/pixel, respectively, are characterized in terms of loss of atomic densities and atomic displacements. Less than 5% of the total number of atoms are lost due to dissolution or knock-on damage in five of the structures analyzed, whereas 10–16% are lost in the remaining three. Less than 5% of the atomic positions are displaced due to the increased electron irradiation in all structures. The surface dynamics will play a critical role in the diverse catalytic function of Pt NPs and must be considered in efforts to model Pt NP function computationally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Ambipolar Transport in Polycrystalline GeSn Transistors for Complementary Metal-Oxide-Semiconductor Applications

Group-IV alloy GeSn is a promising material for electronic and optoelectronic applications due to its compatibility with both Si substrates and established Si fabrication processes. This study focuses on polycrystalline GeSn (10% Sn), which offers a cost-effective, large-area, and versatile alternative to epitaxial GeSn. We demonstrate ambipolar transport behavior in polycrystalline GeSn thin film transistors, achieving electron and hole field-effect mobilities reaching up to 0.05 cm 2 /Vs and 2.05 cm 2 /Vs, respectively. Through temperature-dependent analysis, we elucidate the underlying mechanism of this phenomenon, which we attribute to quantum tunneling between the Schottky barrier contact and the channel, as well as potential barriers between the grain boundaries of this polycrystalline film, thereby advancing the understanding of polycrystalline GeSn's electrical properties. Furthermore, this work highlights the potential of ambipolar transport as a technique to employ towards the development of GeSn complementary metal-oxide-semiconductor field-effect transistors, promising to simplify and reduce the cost of GeSn manufacturing processes for edge computing and sensing applications.

42 ENGINEERING↗

NASA NTRS2004

Evaluation of Mobile Phone Interference With Aircraft GPS Navigation Systems

This report compiles and analyzes tests that were conducted to measure cell phone spurious emissions in the Global Positioning System (GPS) radio frequency band that could affect the navigation system of an aircraft. The cell phone in question had, as reported to the FAA (Federal Aviation Administration), caused interference to several GPS receivers on-board a small single engine aircraft despite being compliant with data filed at the time with the FCC by the manufacturer. NASA (National Aeronautics and Space Administration) and industry tests show that while there is an emission in the 1575 MHz GPS band due to a specific combination of amplifier output impedance and load impedance that induces instability in the power amplifier, these spurious emissions (i.e., not the intentional transmit signal) are similar to those measured on non-intentionally transmitting devices such as, for example, laptop computers. Additional testing on a wide sample of different commercial cell phones did not result in any emission in the 1575 MHz GPS Band above the noise floor of the measurement receiver.

Pace, Scott↗

NASA NTRSDate not supplied

Transition Aero-Propulsive Analysis of a Tilt-Wing eVTOL Aircraft Using a Surface-Vorticity Solver

This work uses FlightStream, a surface-vorticity solver, to perform an aero-propulsive analysis on the NASA LA-8 aircraft through the transition flight regime. Aerodynamic force and moment coefficient predictions for forward and transition flight of the airframe without propulsors are compared with wind tunnel data. Powered transition cases are simulated using Conway actuator disks to model the propellers and results are compared with response surface equations derived from wind tunnel data. The approach described in the paper provides mid-fidelity solutions at a reduced computational cost compared to volumetric CFD, which allows for rapid transition flight analyses and optimization in the early design stages. The best prediction results were observed in forward flight and high-speed transition. Mid-transition results were not as close in magnitude but the trends exhibited reasonable agreement with experimental data.

Advanced Air Mobility↗

NASA NTRS1993

Adaptive digital beamforming for a CDMA mobile communications payload

In recent years, Spread-Spectrum Code Division Multiple Access (CDMA) has become a very popular access scheme for mobile communications due to a variety of reasons: excellent performance in multipath environments, high scope for frequency reuse, graceful degradation near saturation, etc. In this way, a CDMA system can support simultaneous digital communication among a large community of relatively uncoordinated users sharing a given frequency band. Nevertheless, there are also important problems associated with the use of CDMA. First, in a conventional CDMA scheme, the signature sequences of asynchronous users are not orthogonal and, as the number of active users increases, the self-noise generated by the mutual interference between users considerably degrades the performance, particularly in the return link. Furthermore, when there is a large disparity in received powers - due to differences in slant range or atmospheric attenuation - the non-zero cross-correlation between the signals gives rise to the so-called near-far problem. This leads to an inefficient utilization of the satellite resources and, consequently, to a drastic reduction in capacity. Several techniques were proposed to overcome this problem, such as Synchronized CDMA - in which the signature sequences of the different users are quasi-orthogonal - and power control. At the expense of increased network complexity and user coordination, these techniques enable the system capacity to be restored by equitably sharing the satellite resources among the users. An alternative solution is presented based upon the use of time-reference adaptive digital beamforming on board the satellite. This technique enables a high number of independently steered beams to be generated from a single phased array antenna, which automatically track the desired user signal and null the unwanted interference source. In order to use a time-reference adaptive antenna in a communications system, the main challenge is to obtain a reference signal highly correlated with the desired user signal and uncorrelated with the interferences. CDMA lends itself very easily to the generation of such a reference signal, thanks to the a priori knowledge of the user's signature sequence. First, the integration of an adaptive antenna in an asynchronous CDMA system is analyzed. The adaptive antenna system can provide increased interference rejection - much higher than that afforded by the code alone - and, since CDMA is mainly interference limited, any reduction in interference converts directly and linearly into an increase in capacity. Analyses and computer simulations are presented that show how an asynchronous CDMA system incorporating adaptive beamforming can provide at least as much capacity as a synchronous system. More importantly, the proposed concept allows the near-far effect to be mitigated without requiring a tight coordination of the users in terms of transmitted power control or network synchronization. The system is extremely robust to the near-far effect because the signals reaching the satellite from directions other than that of the desired user - which are likely to have different power levels - are adaptively canceled by the antenna. Finally, a payload architecture is presented that illustrates the practical implementation of this concept. This digital payload architecture demonstrates that with the advent of high performance CMOS digital processing, the on-board implementation of complex DSP techniques - in particular Digital Beamforming - has become possible, being most attractive for Mobile Satellite Communications.

Munoz-Garcia, Samuel G.↗

DOE OSTI2019

Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach.

The design of polymeric membranes for proton or ionic exchange highly depends on the fundamental understanding of the physical and molecular mechanisms that control the formation of the conduction channels. There is an inherent relation between the dynamical structure of the polymeric membrane and the electrostatic forces that drive membrane segregation and proton transport. Here, we used a multi-scale computational approach to analyze the morphology of sulfonated poly(ether ether ketone) membranes at the mesoscale. A self-consistent description of the electrostatic phenomenon was adopted, where discrete polymer chains and a continuum proton field were embedded in a continuum fluid. Brownian dynamics was used for the evolution of the suspended polymer molecules, while a convection-diffusion transport equation, including the Nernst-Planck diffusion mechanism, accounted for the dynamics of the proton concentration field. We varied the polymer concentration, the degree of sulfonation and the level of confinement to find relationships between membrane structure and proton conduction. Our results indicate that the reduced mobility of polymer chains, at concentrations above overlap, and a moderate degree of sulfonation -i.e., 30% - are essential elements for membrane segregation and proton domain connectivity. These conditions also ensure that the membrane structure is not affected by size or by potential gradients. Importantly, our analysis shows that membrane conductivity and current are linearly dependent on polymer concentration and quadratically dependent on the degree of sulfonation. We found that the optimal polymeric membrane design requires a polymer concentration above overlap and a degree of sulfonation around 50%. These conditions promote a dynamical membrane morphology with a constant density of proton channels. Our results and measurements agree with previous experimental works, thereby validating our model and observations.

Molina, Jarol↗

NASA NTRS1991

A cost-effective intelligent robotic system with dual-arm dexterous coordination and real-time vision

Dexterous coordination of manipulators based on the use of redundant degrees of freedom, multiple sensors, and built-in robot intelligence represents a critical breakthrough in development of advanced manufacturing technology. A cost-effective approach for achieving this new generation of robotics has been made possible by the unprecedented growth of the latest microcomputer and network systems. The resulting flexible automation offers the opportunity to improve the product quality, increase the reliability of the manufacturing process, and augment the production procedures for optimizing the utilization of the robotic system. Moreover, the Advanced Robotic System (ARS) is modular in design and can be upgraded by closely following technological advancements as they occur in various fields. This approach to manufacturing automation enhances the financial justification and ensures the long-term profitability and most efficient implementation of robotic technology. The new system also addresses a broad spectrum of manufacturing demand and has the potential to address both complex jobs as well as highly labor-intensive tasks. The ARS prototype employs the decomposed optimization technique in spatial planning. This technique is implemented to the framework of the sensor-actuator network to establish the general-purpose geometric reasoning system. The development computer system is a multiple microcomputer network system, which provides the architecture for executing the modular network computing algorithms. The knowledge-based approach used in both the robot vision subsystem and the manipulation control subsystems results in the real-time image processing vision-based capability. The vision-based task environment analysis capability and the responsive motion capability are under the command of the local intelligence centers. An array of ultrasonic, proximity, and optoelectronic sensors is used for path planning. The ARS currently has 18 degrees of freedom made up by two articulated arms, one movable robot head, and two charged coupled device (CCD) cameras for producing the stereoscopic views, and articulated cylindrical-type lower body, and an optional mobile base. A functional prototype is demonstrated.

Marzwell, Neville I.↗

NASA NTRS2008

Wind Tunnel Testing of Powered Lift, All-Wing STOL Model

Short take-off and landing (STOL) systems can offer significant capabilities to warfighters and, for civil operators thriving on maximizing efficiencies they can improve airspace use while containing noise within airport environments. In order to provide data for next generation systems, a wind tunnel test of an all-wing cruise efficient, short take-off and landing (CE STOL) configuration was conducted in the National Aeronautics and Space Administration (NASA) Langley Research Center (LaRC) 14- by 22-foot Subsonic Wind Tunnel. The test s purpose was to mature the aerodynamic aspects of an integrated powered lift system within an advanced mobility configuration capable of CE STOL. The full-span model made use of steady flap blowing and a lifting centerbody to achieve high lift coefficients. The test occurred during April through June of 2007 and included objectives for advancing the state-of-the-art of powered lift testing through gathering force and moment data, on-body pressure data, and off-body flow field measurements during automatically controlled blowing conditions. Data were obtained for variations in model configuration, angles of attack and sideslip, blowing coefficient, and height above ground. The database produced by this effort is being used to advance design techniques and computational tools for developing systems with integrated powered lift technologies.

Collins, Scott W.↗

DOE OSTI2025

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis

A complete understanding of enzyme mechanisms requires atomistic details of chemical reactions. Quantum-based molecular dynamics simulations (QMD) are a potential source of this information, but trade-offs between accuracy and computational cost have limited their use. We previously developed extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) methods that leverage a negligible compromise in accuracy to substantially decrease the cost of QMD simulations. Here, we develop a reactive QMD approach using the latest XL-BOMD formulation, which enables efficient simulations of highly reactive systems, and use it to investigate mechanisms of intermediate formation in isocyanide hydratase (ICH) catalysis. In QMD simulations, molecular analogs of ICH active site residues reacted with para-nitrophenyl isocyanide, forming a thioimidate. Analysis of simulated atomic configurational and charge dynamics revealed a pathway where protonation of the isocyanide carbon occurs prior to thioimidate formation and suggested a possible role of Asp17 as a proton donor in the early phase of ICH catalysis. To test whether the pathway seen using the reactive QMD approach might be relevant to ICH catalysis, we performed X-ray crystallography and pre-steady-state enzyme kinetics studies of wild-type and D17N mutant ICH. Both the structure and kinetics are sensitive to the D17N mutation in a manner that is consistent with the order of the reaction steps seen in the simulations. Mobile protons play essential roles in many enzymes, yet they are difficult to observe experimentally, making the ordering of proton-dependent steps ambiguous in many enzyme mechanisms. The ability to directly simulate model reactions for the design of experiments that provide information about enzyme mechanisms involving mobile protons demonstrates the significance of our reactive QMD approach and motivates further biological applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

SpecFIDLER User Manual (Software V.2.5.0)

The Spectroscopic Field Instrument for Detection of Low Energy Radiation (SpecFIDLER) allows response teams to detect and quantify plutonium contamination on the ground. Notional scenarios include dispersion from a weapon accident, or the launch failure of a space probe containing a radioisotope thermoelectric generator. Unlike other instruments, the thin-window sodium iodide detector is sensitive to the low-energy gamma rays emitted by plutonium isotopes. The system supports both mobile survey as well as stationary sampling. This manual provides information about installing, maintaining, and troubleshooting the SpecFIDLER. The scope of this document includes the physical hardware, software for data acquisition, and algorithms for data analysis. Recent changes to the software and algorithms aim to streamline the operation of the system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

SpecFIDLER User Manual (Software V.2.6.0)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRSDate not supplied

Solid-state Architecture Batteries for Enhanced Rechargeability and Safety (SABERS) Beyond Li-Ion: Technology to Enable Sustainable Electric Aviation

All-electric and hybrid electric aerovehicle concepts face numerous technical barriers prior to their introduction into the consumer marketplace in order to meet sustainable aviation goals. One of the primary barriers to overcome is developing an energy dense storage system capable of meeting the rigorous aerospace safety and performance criteria. Additionally, the electric aviation market requires that the batteries be fabricated in a sustainable manner with materials that are readily available and abundant within the U.S. to ensure there are no supply chain issues during manufacturing. The performance metrics to enable electric aviation are at least two times greater than those of electric ground vehicles. Furthermore, inherently non-flammable batteries are essential for safe operation of commercial electric aerovehicles. The SABERS concept proposes a battery that meets the key performance criteria through development of a solid-state architecture battery utilizing high-capacity sulfur-selenium cathode and lithium metal anode. The combination of sulfur and selenium offers a balanced energy-to-power density ratio, which can be tailored to the specific application by altering the stoichiometric ratios of sulfur to selenium. The hybrid cathode has been developed by implementing NASA patented holey graphene technology as a highly conductive, ultra-lightweight electrode scaffold. A solid-state electrolyte has been used as a safe, non-flammable replacement to the highly flammable liquid organic electrolytes currently used in SOA lithium-ion batteries. This solid-state lithium-sulfur/selenium cell will be designed into a serial stacking configuration to enable dense packaging of the battery cells. The serial stacking configuration is termed a bipolar stack, which has the advantages of reducing overall cell weight, simplifying the interfaced connections for the cell, and minimizing the cooling requirements. Lastly, optimization of battery components will occur through a robust and rigorous combination of various computational modeling techniques covering multiple length scales. The expected result will be a fully solid-state battery with operational temperatures up to 150 °C which provides the required energy density, discharge rates, and inherent safety to meet the strict aerospace mission performance criteria. This poster summarizes recent results from battery component optimization to scale-up production of full SABERS pouch cells.

Urban Air Mobility (UAM) Vehicles↗

DOE OSTI2026

Ab Initio Modeling of Aqueous Methanol Mixtures at DFT-SCAN Level Using Machine Learning Interatomic Potentials

Abstract Methanol–water mixtures find use in many applications, particularly catalytic energy conversion processes. Their importance has motivated numerous computational studies, most of which employed molecular dynamics based on classical force fields. These enable simulations of large systems on long time scales but do not reliably describe reactive dynamics involving bond breaking and bond formation. In contrast, ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is generally more reliable for such applications but has a high computational cost, which discourages systematic studies of alcohol-water mixtures. To remedy this, we trained a machine learning interatomic potential capable of probing the properties of aqueous methanol mixtures at the DFT level using the SCAN functional. Our results show that SCAN qualitatively reproduces multiple key experimental features arising from the amphiphilic nature of methanol, including density, diffusion coefficients, X-ray structure factors, and Kirkwood–Buff integrals. We also find that structural correlations between water molecules are somewhat overestimated, leading to a stronger preferential association than that predicted by experiments. However, increasing the temperature by 30 K mitigates this effect and also recovers the correct mobilities of both methanol and water. These results indicate that SCAN provides an accurate description of methanol–water mixtures, making it a reliable choice for investigating the reactive dynamics in such systems.

Park, Sanghyun J. [Princeton University , , , ,]↗