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378 records · Page 19

Stoichiometry dependent properties of cerium hydride: An active learning developed interatomic potential study

Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and ab initio approaches are not computationally feasible for many properties such as melting and low temperature diffusion. Therefore, we develop a machine-learned interatomic potential for cerium hydride that is valid for H to Ce ratios from 2.0 to 3.0. A query-by-committee active learning approach is used to develop the training set. Leveraging classical molecular dynamics simulations, we assess a range of properties and provide fundamental mechanisms for the trends with stoichiometry. Finally, a majority of the properties follow the trend of lattice contraction, being governed by the stronger lattice binding induced by adding octahedral atoms.

36 MATERIALS SCIENCE

Feasibility of Multi-Use Ocean Thermal Energy Conversion (OTEC) Platforms

Tropical islands and coastal communities in the United States and internationally suffer from high energy costs, unreliable electrical supplies, poverty, and underemployment, which are all being exacerbated by climate change. Multi-use Ocean Thermal Energy Conversion (OTEC) systems could align with the goals and values of these underserved and remote communities as scalable platforms that can provide baseload power, freshwater, and food, as well as potentially support new industries. The cold, nutrient-rich deep seawater needed for OTEC’s power cycles has many promising byproduct applications such as seawater air conditioning (SWAC) for residential and industrial cooling, enhancing aquaculture farms (e.g., cooling and nutrients for seaweed, shellfish, finfish), producing freshwater through desalination, and generating efuels such as ammonia and hydrogen.

16 TIDAL AND WAVE POWER

Studies of Flame Structure in Microgravity

The present research endeavor is concerned with gaining fundamental understanding of the configuration, structure, and dynamics of laminar premixed and diffusion flames under conditions of negligible effects of gravity. Of particular interest is the potential to establish and hence study the properties of spherically- and cylindrically-symmetric flames and their response to external forces not related to gravity. For example, in an earlier experimental study of the burner-stabilized cylindrical premixed flames, the possibility of flame stabilization through flow divergence was established, while the resulting one-dimensional, adiabatic, stretchless flame also allowed an accurate means of determining the laminar flame speeds of combustible mixtures. We have recently extended our studies of the flame structure in microgravity along the following directions: (1) Analysis of the dynamics of spherical premixed flames; (2) Analysis of the spreading of cylindrical diffusion flames; (3) Experimental observation of an interesting dual luminous zone structure of a steady-state, microbuoyancy, spherical diffusion flame of air burning in a hydrogen/methane mixture environment, and its subsequent quantification through computational simulation with detailed chemistry and transport; (4) Experimental quantification of the unsteady growth of a spherical diffusion flame; and (5) Computational simulation of stretched, diffusionally-imbalanced premixed flames near and beyond the conventional limits of flammability, and the substantiation of the concept of extended limits of flammability. Motivation and results of these investigations are individually discussed.

C K Law

Development of Ternary Transition Metal Oxide Catalysts for Oxygen Evolution Reaction

Electrochemical water splitting, a promising method for green hydrogen production, is currently hindered by the high cost of precious-group metal (PGM)-based catalysts for the oxygen evolution reaction (OER). This study addresses this challenge by advancing the development of catalysts for OER, focusing on the development of high-performance PGM-free catalysts using nickel-iron-cobalt (NiFeCo)-based aerogels. The catalysts were synthesized via a sol-gel method and critical point drying to achieve a highly porous structure with an exceptionally high surface area. The designed catalyst structure provides an ideal platform for maximizing catalytic active sites and enhancing mass transport kinetics. Co has been systematically incorporated into the current PGM-free state-of-the-art, NiFeOx catalyst, and the metal ratios have been optimized. In addition to the experimental studies, density functional theory calculations were performed to study the material’s properties of this ternary catalyst and the effect of Co addition on enhancing OER catalysis.

Mizrahi, Michal [Bar-Ilan University, Ramat Gan, I

Dual atom catalysts for rapid electrochemical reduction of CO to ethylene

Strong CO adsorption and facile CO dimerization are the key challenges in electrochemical CO2 reduction towards multi-carbon (C2+) products. We recently showed that CoPc immobilized on a single-walled carbon nanotube can selectively reduce CO2 to methanol. This is enabled through molecular strain, which dramatically improves the CO adsorption energy to CoPc, which in turn facilitates methanol formation. We now examine the extended Phthalocyanine (PcEx) dual atom catalyst (DAC), which is intrinsically strained and contains two catalyst centers, making it a candidate for reducing CO to C2+ products. Using Quantum Mechanics (QM), we screened 20 elements embedded in the PcEx, seeking catalysts with weak hydrogen binding, strong CO binding, and facile CO dimerization. We identi>ied Fe, Ru, Co, and Ir as the best performers and subsequently evaluated the entire CO to C2H4 mechanism (9 steps) using each of these elements as catalysts. In terms of limiting potential and overall exergonicity, we identi>ied CoPcEx as the best catalyst, followed by IrPcEx. We then examined the full CO to C2H4 mechanism on the bimetallic IrCoPcEx catalyst using grand canonical QM to obtain the reaction energetics as a function of applied potential. We conclude that the bimetallic IrCoPcEx is most promising for ef>iciently converting CO to ethylene.

Musgrave, Charles B.

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

Glenn Research Center Propulsion Systems Laboratory 2026 Customer Guide

This guide describes the Propulsion Systems Laboratory (PSL) at the NASA Glenn Research Center. It was written to help customers understand the various components involved in conducting a test program within the PSL. The PSL complex supports two large-engine test cells that simulate altitude flight conditions for a wide range of research and experimental tests. These test cells operate at altitudes up to 90,000 ft and speeds from subsonic to above supersonic. Test points such as pressure, temperature, and Mach number can be set at the engine or test article inlet based on customer requirements. The facility’s support systems include the heated and cooled combustion air systems; altitude exhaust system; hydraulic system; nitrogen, oxygen, and hydrogen systems; thrust measurement system, which includes the facility’s single- and multi-axis thrust stands; inlet system; and electrical systems. In addition to providing a detailed description of PSL systems and capabilities, this guide discusses the facility’s history and past tests and addresses facility safety procedures, pretest requirements, and test operation standards.

Engine Icing Test Facility

A Comparison of Doppler Lidar Wind Sensors for Earth-Orbit Global Measurement Applications

Now, there are four Doppler lidar configurations which are being promoted for the measurement of tropospheric winds: (1) the coherent CO2 Lidar, operating in the 9 micrometer region using a pulsed, atmospheric pressure CO2 gas discharge laser transmitter, and heterodyne detection; (2) the coherent Neodymium doped YAG or Glass Lidar, operating at 1.06 micrometers, using flashlamp or diode laser optical pumping of the solid state laser medium, and heterodyne detection; (3) the Neodymium doped YAG/Glass Lidar, operating at the doubled frequency (at 530 nm wavelength), again using flashlamp or diode laser pumping of the laser transmitter, and using a high resolution tandem Fabry-Perot filter and direct detection; and (4) the Raman shifted Xenon Chloride Lidar, operating at 350 nm wavelength, using a pulsed, atmospheric pressure XeCl gas discharge laser transmitter at 308 nm, Raman shifted in a high pressure hydrogen cell to 350 nm in order to avoid strong stratospheric ozone absorption, also using a high resolution tandem Fabry-Perot filter and direct detection. Comparisons of these four systems can include many factors and tradeoffs. The major portion of this comparison is devoted to efficiency. Efficiency comparisons are made by estimating the number of transmitted photons required for a single pulse wind velocity estimate of + or - 1 m/s accuracy in the middle troposphere, from an altitude of 800 km, which is assured to be reasonable for a polar orbiting platform.

Robert T Menzies

Associative polymers with controlled sticker placement: How reversible bond distribution and density govern polymer dynamics

Associative polymers with precisely arranged stickers offer opportunities to program material properties with molecular precision. Yet, it remains unclear how the placement and fraction of stickers dictate structure, dynamics, and macroscopic properties. By developing a model unentangled polymer system with hydrogen-bonding stickers, we show that randomly distributed stickers neither form clusters nor change flow properties, whereas stickers placed at chain ends drive nanocluster formation even at low concentrations. Adding more end stickers produces a rubbery plateau spanning eight decades in frequency with two distinct relaxation timescales, in contrast to the single plateau predicted by the classic sticky Rouse model. These results demonstrate that sticker distribution dictates whether associative polymers undergo nanocluster formation or microphase separation, while substantial alterations in dynamics and viscoelasticity require both sticker aggregation and thermomechanical stability of associated domains. Our findings resolve a longstanding debate on associative polymer dynamics and provide molecular design rules for programmable soft materials.

36 MATERIALS SCIENCE

Hubble Space Telescope On-orbit NiH2 Battery Performance

This paper summarizes the Hubble Space Telescope (HST) nickel-hydrogen (NiH2) battery performance from launch to the present time. Over the life of HST vehicle configuration, charge system degradation and failures together with thermal design limitations have had a significant effect on the capacity of the HST batteries. Changes made to the charge system configuration in order to protect against power system failures and to maintain battery thermal stability resulted in undercharging of the batteries. This undercharging resulted in decreased usable battery capacity as well as battery cell voltage/capacity divergence. This cell divergence was made evident during on-orbit battery capacity measurements by a relatively shallow slope of the discharge curve following the discharge knee. Early efforts to improve the battery performance have been successful. On-orbit capacity measurement data indicates increases in the usable battery capacity of all six batteries as well as improvements in the battery cell voltage/capacity divergence. Additional measures have been implemented to improve battery performance, however, failures within the HST Power Control Unit (PCU) have prevented verification of battery status. As this PCU fault prevents the execution of on-orbit capacity testing, the HST Project has based the battery capacity on trends, which utilizes previous on-orbit battery capacity test data, for science mission and servicing mission planning. The Servicing Mission 38 (SM-3B) in March 2002 replaced the faulty PCU. Following the servicing mission, on-orbit capacity test resumed. A summary of battery performance is reviewed since launch in this paper.

Rao, Gopalakrishna M.

NASA Aerospace Flight Battery Systems Program: An Update

The major objective of the NASA Aerospace Flight Battery Systems Program is to provide NASA with the policy and posture to increase and ensure the safety, performance, and reliability of batteries for space power systems. The program was initiated in 1985 to address battery problems experienced by NASA and other space battery users over the previous ten years. The original program plan was approved in May 1986 and modified in 1990 to reflect changes in the agency's approach to battery related problems that are affecting flight programs. The NASA Battery Workshop is supported by the NASA Aerospace Flight Battery Systems Program. The main objective of the discussions is to aid in defining the direction which the agency should head with respect to aerospace battery issues. Presently, primary attention in the Battery Program is being devoted to issues revolving around the future availability of nickel-cadmium batteries as a result of the proposed OSHA standards with respect to allowable cadmium levels in the workplace. The decision of whether or not to pursue the development of an advanced nickel-cadmium cell design and the qualification of vendors to produce cells for flight programs hinges on the impact of the OSHA ruling. As part of a unified Battery Program, the evaluation of a nickel-hydrogen cell design options and primary cell issues are also being pursued to provide high performance NASA Standards and space qualified state-of-the-art cells. The resolution of issues is being addressed with the full participation of the aerospace battery community.

Manzo, Michelle A.

Mechanically Accelerated Depolymerization of Entangled Linear Polymer Melts

Mechanical forces can enhance the chemical depolymerization of synthetic polymers when shear flow accelerates chain scission. To quantify the extent of mechanically-accelerated scission, the effect of simple shear flow (duration and strength) with low Weissenberg and Deborah numbers was investigated by considering the impact of applied work in both simple shear and shear dominated mixed flows. Hydrogenated polyisoprene was chosen as a model linear, entangled system. The conditions (strain amplitude, frequency, and shearing time) necessary to increase chain scission were assessed in the rubbery melt. Shear flow accelerated chain scission at higher temperatures, suggesting an activated process. Isothermal scission versus work curves were superposed by applying shift factors a T,S , whose Arrhenius-like temperature dependence gave an apparent activation energy for chain scission of ~ 110 kJ/mol, which is likely a combination of the activation energy of viscosity and bond energy. This work provides a base for quantifying the impact of shear on depolymerization of polymer melts and highlight the connection between viscous dissipation and scission chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Reliability Models and Demonstration of a Fault-Tolerant Motor Concept for Vertical Takeoff and Landing Vehicles

This report documents the completion of the Revolutionary Vertical Lift Technology Project Annual Performance Indicator 24-3.2.4.1: “Apply and document reliability prediction for high reliability motor concept.” Two modeling tools were completed for calculation of reliability of fault-tolerant (FT) motors, and key FT operations of a modular FT motor were demonstrated experimentally. The two models are complementary tools for the stakeholder and user community. Both models employ Markov chain theory. The first model is a time-homogeneous Markov chain model, and the second is a time-inhomogeneous Markov-Weibull model. This report’s main sections are as follows: 1.0 Introduction, 2.0 Theory, 3.0 Motor Reliability Models, 4.0 Validation of FT Operation by Hardware Demonstration, and 5.0 Concluding Remarks. Novel contributions to the field include development of a modular FT motor concept for electrified vertical takeoff and landing (eVTOL) application, solution methods to solve the reliability calculations, development of figures of merit, and the introduction of “linked chains” to formulate a building-block approach for time-inhomogeneous Markov-Weibull modeling of motor reliability. Example case studies have been completed, and results are provided and discussed herein. A four-module FT motor concept was developed to a preliminary-design level of detail. This eVTOL FT motor concept was designed for galvanic, magnetic, and thermal isolation of stator winding faults. The reliability of the concept motor was calculated using a time-inhomogeneous Markov chain model. Employing average failure rate as a metric, 570 times greater reliability was achieved as compared to a baseline motor without fault tolerance. A demonstrator motor was built and tested. The testing demonstrated the key features of FT operation and validated the essential premises of the FT motor concepts presented herein. The experiments included successful demonstration of the feasibility of the following four key FT features: (1) terminal open-circuit operation, (2) thermal isolation after fault, (3) terminal short-circuit operation, and (4) internal short-circuit operation. These works indicate that FT modular motor drives offer promise for addressing the daunting reliability gap that electric aircraft propulsor drives are facing relative to the best conventional motor drive technology that is available today.

Electric Motor

Effect of Biomass Water Dynamics in Cosmic-Ray Neutron Sensor Observations: A Long-Term Analysis of Maize–Soybean Rotation in Nebraska

Precise soil water content (SWC) measurement is crucial for effective water resource management. This study utilizes the Cosmic-Ray Neutron Sensor (CRNS) for area-averaged SWC measurements, emphasizing the need to consider all hydrogen sources, including time-variable plant biomass and water content. Near Mead, Nebraska, three field sites (CSP1, CSP2, and CSP3) growing a maize–soybean rotation were monitored for 5 (CSP1 and CSP2) and 13 (CSP3) years. Data collection included destructive biomass water equivalent (BWE) biweekly sampling, epithermal neutron counts, atmospheric meteorological variables, and point-scale SWC from a sparse time domain reflectometry (TDR) network (four locations and five depths). In 2023, dense gravimetric SWC surveys were collected eight (CSP1 and CSP2) and nine (CSP3) times over the growing season (April to October). The N0 parameter exhibited a linear relationship with BWE, suggesting that a straightforward vegetation correction factor may be suitable (fb). Results from the 2023 gravimetric surveys and long-term TDR data indicated a neutron count rate reduction of about 1% for every 1 kg m−2 (or mm of water) increase in BWE. This reduction factor aligns with existing shorter-term row crop studies but nearly doubles the value previously reported for forests. This long-term study contributes insights into the vegetation correction factor for CRNS, helping resolve a long-standing issue within the CRNS community.

Chemistry

Quantifying concentration distributions in redox flow batteries with neutron radiography

Abstract The continued advancement of electrochemical technologies requires an increasingly detailed understanding of the microscopic processes that control their performance, inspiring the development of new multi-modal diagnostic techniques. Here, we introduce a neutron imaging approach to enable the quantification of spatial and temporal variations in species concentrations within an operating redox flow cell. Specifically, we leverage the high attenuation of redox-active organic materials (high hydrogen content) and supporting electrolytes (boron-containing) in solution and perform subtractive neutron imaging of active species and supporting electrolyte. To resolve the concentration profiles across the electrodes, we employ an in-plane imaging configuration and correlate the concentration profiles to cell performance with polarization experiments under different operating conditions. Finally, we use time-of-flight neutron imaging to deconvolute concentrations of active species and supporting electrolyte during operation. Using this approach, we evaluate the influence of cell polarity, voltage bias and flow rate on the concentration distribution within the flow cell and correlate these with the macroscopic performance, thus obtaining an unprecedented level of insight into reactive mass transport. Ultimately, this diagnostic technique can be applied to a range of (electro)chemical technologies and may accelerate the development of new materials and reactor designs.

Science & Technology - Other Topics

Modeling for Battery Prognostics

For any battery-powered vehicles (be it unmanned aerial vehicles, small passenger aircraft, or assets in exoplanetary operations) to operate at maximum efficiency and reliability, it is critical to monitor battery health as well performance and to predict end of discharge (EOD) and end of useful life (EOL). To fulfil these needs, it is important to capture the battery's inherent characteristics as well as operational knowledge in the form of models that can be used by monitoring, diagnostic, and prognostic algorithms. Several battery modeling methodologies have been developed in last few years as the understanding of underlying electrochemical mechanics has been advancing. The models can generally be classified as empirical models, electrochemical engineering models, multi-physics models, and molecular/atomist. Empirical models are based on fitting certain functions to past experimental data, without making use of any physicochemical principles. Electrical circuit equivalent models are an example of such empirical models. Electrochemical engineering models are typically continuum models that include electrochemical kinetics and transport phenomena. Each model has its advantages and disadvantages. The former type of model has the advantage of being computationally efficient, but has limited accuracy and robustness, due to the approximations used in developed model, and as a result of such approximations, cannot represent aging well. The latter type of model has the advantage of being very accurate, but is often computationally inefficient, having to solve complex sets of partial differential equations, and thus not suited well for online prognostic applications. In addition both multi-physics and atomist models are computationally expensive hence are even less suited to online application An electrochemistry-based model of Li-ion batteries has been developed, that captures crucial electrochemical processes, captures effects of aging, is computationally efficient, and is of suitable accuracy for reliable EOD prediction in a variety of operational profiles. The model can be considered an electrochemical engineering model, but unlike most such models found in the literature, certain approximations are done that allow to retain computational efficiency for online implementation of the model. Although the focus here is on Li-ion batteries, the model is quite general and can be applied to different chemistries through a change of model parameter values. Progress on model development, providing model validation results and EOD prediction results is being presented.

Prognostics

Efficient Leaching of Metal Ions from Spent Li-Ion Battery Combined Electrode Coatings Using Hydroxy Acid Mixtures and Regeneration of Lithium Nickel Manganese Cobalt Oxide

Extensive use of Li-ion batteries in electric vehicles, electronics, and other energy storage applications has resulted in a need to recycle valuable metals Li, Mn, Ni, and Co in these devices. In this work, an aqueous mixture of glycolic and lactic acid is shown as an excellent leaching agent to recover these critical metals from spent Li-ion laptop batteries combined with cathode and anode coatings without adding hydrogen peroxide or other reducing agents. An aqueous acid mixture of 0.15 M in glycolic and 0.35 M in lactic acid showed the highest leaching efficiencies of 100, 100, 100, and 89% for Li, Ni, Mn, and Co, respectively, in an experiment at 120 °C for 6 h. Subsequently, the chelate solution was evaporated to give a mixed metal-hydroxy acid chelate gel. Pyrolysis of the dried chelate gel at 800 °C for 15 h could be used to burn off hydroxy acids, regenerating lithium nickel manganese cobalt oxide, and the novel method presented to avoid the precipitation of metals as hydroxide or carbonates. The Li, Ni, Mn, and Co ratio of regenerated lithium nickel manganese cobalt oxide is comparable to this metal ratio in pyrolyzed electrode coating and showed similar powder X-ray diffractograms, suggesting the suitability of α-hydroxy carboxylic acid mixtures as leaching agents and ligands in regeneration of mixed metal oxide via pyrolysis of the dried chelate gel.

Electrochemistry