SEARCH · Search NASA

Results for “guide stability”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 775 records · Page 43

All sources NASA NTRS DOE OSTI

DOE OSTI2015

Hydrogen Selective Exfoliated Zeolite Membranes

The objective of this project was to develop and evaluate an innovative membrane technology at process conditions that would be representative of Integrated Gasification Combined Cycle (IGCC) advanced power generation with pre-combustion capture of carbon dioxide (CO 2 ). This research focused on hydrogen (H 2 )-selective zeolite membranes that could be utilized to separate conditioned syngas into H 2 -rich and CO 2 -rich components. Both experiments and process design and optimization calculations were performed to evaluate the concept of ultra-thin membranes made from zeolites nanosheets. In this work, efforts in the laboratory were made to tackle two fundamental challenges in application of zeolite membranes in harsh industrial environments, namely, membrane thickness and membrane stability. Conventional zeolite membranes have thicknesses in the micron range, limiting their performance. In this research, we developed a method for fabrication of ultimately thin zeolite membranes based on zeolite nanosheets. A range of layered zeolites (MWW, RWR, NSI structure types) suitable for hydrogen separation was successfully exfoliated to their constituent nanosheets. Further, membranes were made from one of these zeolites, MWW, to demonstrate the potential of this group of materials. Moreover, long-term steam stability of these zeolites (up to 6 months) was investigated in high concentrations of steam (35 mol% and 95 mole%), high pressure (10 barg), and high temperatures (350 °C and 600 °C) relevant to conditions of water-gas-shift and steam methane reforming reactions. It was found that certain nanosheets are stable, and that stability depends on the concentration of structural defects. Additionally, models that represent a water-gas-shift (WGS) membrane reactor equipped with the zeolite membrane were developed for systems studies. These studies had the aim of analyzing the effect of the membrane reactor integration into IGCC plants in terms of performance and economic aspects of the plants. Specifically, simulation and design optimization studies were performed using the developed stand-alone membrane reactor models to identify the membrane selectivity and permeance characteristics necessary to achieve desired targets of CO 2 capture and H 2 recovery, as well as guide the selection of the optimal reactor design that minimizes the membrane cost as a function of its surface area required. The isothermal membrane reactor model was also integrated into IGCC system models using both the MATLAB and Aspen software platforms and techno-economic analyses of the integrated plants have been carried out to evaluate the feasibility of replacing current technologies for pre-combustion capture by the proposed novel approach in terms of satisfying stream constraints and achieving the DOE target goal of 90% CO 2 capture. The results of the performed analyses based on present value of annuity calculations showed break even costs for the membrane reactor within the feasible range for membrane fabrication. However, the predicted membrane performance used in these simulations exceeded the performance achieved experimentally. Therefore, further work is required to improve membrane performance.

01 COAL, LIGNITE, AND PEAT↗

NASA NTRS1992

Lunar scout: A Project Artemis proposal

The results of a student project to design a lunar lander in the context of a specifically defined mission are presented. The Lunar Scout will be launched from Cape Canaveral, Florida onboard a Delta II launch vehicle. The Delta II will carry the lander and its payload to a 1367 km orbit. Once it reaches that altitude, a STAR 48A solid rocket motor will kick the spacecraft into a lunar trajectory. After burnout of the lunar insertion motor, it will be jettisoned from the spacecraft. The flight from the earth to the moon will take approximately 106.4 hours. During this time the battery, which was fully charged prior to launch, will provide all power to the spacecraft. Every hour, the spacecraft will use its sun sensors and star trackers to update its position, maintain some stabilization and relay it back to earth using the dipole antennas. At the start of its lunar trajectory, the spacecraft will fire one of its 1.5 N thrusters to spin in at a very small rate. The main reason for this is to prevent one side of the spacecraft from overheating in the sun. When the spacecraft nears the moon, it will orient itself for the main retro burn. At an altitude of 200 km, a 4400 N bipropellant liquid thruster will ignite to slow the spacecraft. During the burn, the radar altimeter will be turned on to guide the spacecraft. The main retro rocket will slow the lander to 10 m/s at an approximate altitude of 40 km above the moon. From there, the space craft will use four 4.5 N hydrazine vertical thrusters and 1.5 N horizontal thrusters to guide the spacecraft to a soft landing. Once on the ground, the lander will shutoff the radar and attitude control systems. After the debris from the impact has settled, the six solar panels will be deployed to begin recharging the batteries and to power up the payload. The feedhorn antenna will then rotate to fix itself on the earth. Once it moves, it will stay in that position for the spacecraft's lifetime. The payload will then be activated to begin the lunar mission.

Source record↗

DOE OSTI2017

Reducing Reaction Temperature, Steam Requirements, and Coke Formation During Methane Steam Reforming Using Electric Fields: A Microkinetic Modeling and Experimental Study

In this study, we approach several common problems with the Ni-catalyzed methane steam reformation reaction (MSR) using a two-pronged approach combining density functional theory (DFT) calculations with experimental work. Specifically, we look at the deactivation of a Ni catalyst due to coke formation, its high operating temperature requirements, and the high steam-to-methane (H 2 O/CH 4 ) ratio needed for proper MSR operation. A DFT-based microkinetic model was developed in the presence and absence of electric fields and the results were compared with experimental results. The microkinetic model shows that under various electric fields, the most favorable MSR mechanism changed slightly. It also shows that the presence of a positive electric field decreases the surface coverage of carbon, increases the water coverage, accelerates the rate-limiting step of the C-H bond cleavage in methane, and increases the desorption rates of the syngas product (CO + H 2 ) during MSR. Consequently, for a given methane conversion, a positive electric field allows for significantly lower H 2 O/CH 4 ratio and operating temperatures as compared to systems without an electric field. These findings correspond well with experimental tests under a variety of operating conditions. In addition, improvement in the catalytic activity due to the presence of a positive electric field remained significant even at industrially relevant applied pressures improving the hydrogen yield greatly. Overall, we find that an applied electric field can play a significant role in improving the catalytic activity of heterogeneous reactions. Here, this information can guide the design of heterogeneous reactions in the presence of an electric field. By utilizing the electric field generated by various renewable energy sources, electric field assisted heterogeneous reactions can open up a paradigm in future energy research.

03 NATURAL GAS↗

DOE OSTI2026

Bifunctional Electrocatalysts with High-Entropy Alloys: Bridging Hydrogen Evolution and Oxygen Reduction

High-entropy alloys (HEAs) have emerged as a promising class of bifunctional electrocatalysts capable of simultaneously driving the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) with high activity and durability. Their near-equiatomic multicomponent compositions give rise to unique physicochemical characteristics, including lattice distortion, sluggish diffusion, high-entropy stabilization, and pronounced electronic heterogeneity, that collectively generate diverse and synergistic active sites inaccessible in conventional alloys. This review summarizes recent progress in HEA-based bifunctional electrocatalysis, with a focus on the fundamental mechanisms governing HER and ORR activity, stability, and selectivity. We discuss advances in synthesis strategies, ranging from confined growth and step-alloying to scalable continuous-flow methods, that enable precise control over composition, size, and surface structure. Complementary computational and data-driven approaches, including density functional theory, machine-learning-assisted screening, and descriptor development, are highlighted as essential tools for navigating the vast HEA design space and establishing structure−property relationships. Particular attention is paid to adsorption-energy distributions, multisite cooperativity, and environmental effects under realistic electrochemical conditions. Finally, we outline current challenges and future opportunities for integrating mechanistic understanding with AI-guided, closed-loop design frameworks to accelerate the discovery of next-generation HEA bifunctional electrocatalysts for sustainable energy conversion.

Alloys↗

NASA NTRS1990

On the instabilities of supersonic mixing layers - A high-Mach-number asymptotic theory

The stability of a family of tanh mixing layers is studied at large Mach numbers using perturbation methods. It is found that the eigenfunction develops a multilayered structure, and the eigenvalue is obtained by solving a simplified version of the Rayleigh equation (with homogeneous boundary conditions) in one of these layers which lies in either of the external streams. This analysis leads to a simple hypersonic similarity law which explains how spatial and temporal phase speeds and growth rates scale with Mach number and temperature ratio. Comparisons are made with numerical results, and it is found that this similarity law provides a good qualitative guide for the behavior of the instability at high Mach numbers. In addition to this asymptotic theory, some fully numerical results are also presented (with no limitation on the Mach number) in order to explain the origin of the hypersonic modes (through mode splitting) and to discuss the role of oblique modes over a very wide range of Mach number and temperature ratio.

Balsa, Thomas F.↗

NASA NTRSDate not supplied

Countermeasures for Mitigation of Sensorimotor Decrements Following Head-Down Bed Rest

BACKGROUND Decrements in functional performance of tasks requiring postural and locomotor control remain common among crewmembers returning to Earth after6months on the International Space Station (ISS). These impairments will presumably be exacerbated after longer exploration-class missions with fewer exercise hardware options. Our recent studies suggest that an in-flight proprioceptive countermeasure may keep the proprioceptive system tuned to respond to upright balance challenges in a gravitational environment. Before testing a proprioceptive countermeasure in-flight, we must conduct an initial proof-of-concept study to determine its potential efficacy in a controlled unloading analog setting. OBJECTIVES We will determine if proprioceptive training during 60 days of 6° head down bed rest (HDBR) mitigates declines in functional task performance. We consider it critical to characterize the interaction between proprioceptive training and exercise. Thus, we will compare 3groupsof subjects(N=12 each): a proprioceptive training group, an exercise plus proprioceptive training group, and a control group(i.e. no training or exercise).The primary outcome measure will be the well-established and operationally relevant seat egress and walk test (also referred to as the functional mobility test)performed before and after HDBR. Other functional tests will also represent high priority exploration mission tasks that require high demand for dynamic control of postural stability. Additional measures will be used to identify the key physiological factors contributing to countermeasure benefits. COUNTERMEASURE METHODS We will use a ground version of our countermeasure to test the efficacy of proprioceptive training while maintaining HDBR constraints. Subjects will remain in the horizontal supine position on a sled that moves freely on air-bearings, similar to a puck on an air hockey table. Subjects will be loaded axially up to one full body weight via lateral cable pulleys towards their feet on an instrumented tilt board using a harness and weights system. Visual feedback of board tilt will be used to guide subjects while they make active tilts. Exercise and proprioceptive training prescriptions will represent those expected to be implemented during exploration spaceflight missions(e.g.20-minute proprioceptive training sessions3 times per week). RELEVANCE The deliverable from this project will be a proof-of-concept countermeasure design that has been fully assessed for efficacy in a spaceflight analog. The findings and lessons learned from this study will be translated for validation of this countermeasure on the ISS. An effective countermeasure will be added to the suite of operationally implemented in-flight sensorimotor countermeasures.

T R Macaulay↗

DOE OSTI2018

Evolution of Oxyhalide Crystals under Electron Beam Irradiation: An in Situ Method To Understand the Origin of Structural Instability

The oxyhalides have attracted growing interest because of their excellent photocatalytic performance. However, their structural instability hampers further development toward practical applications, a major challenge of current concerns. It is appealing to figure out the origin of structural instability and guide the design of advanced oxyhalide crystals for efficient photocatalysis. In this study, the decomposition of BiOCl crystals, a typical oxyhalide, is triggered by electron beam irradiation and investigated in situ by transmission electron microscopy. The results indicate that the instability originates from the unique layered structure of BiOCl crystals; the interlayer van der Waals bonds are easily broken under electron beam irradiation via the assistance of hydroxyl groups. This facilitates the formation of O/Cl-deficient BiO 1–x Cl 1–y species, Bi metal nanoparticles, and nanobubbles (gaseous substance) that are confined between the adjacent layers. Surface reconstruction would be an effective way to stabilize the oxyhalide crystals.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Thermodynamically Guided Synthesis of Mixed-Linker Zr-MOFs with Enhanced Tunability

Guided by thermodynamics, we have synthesized two mixed-linker zirconium-based metal–organic frameworks (Zr-MOFs), namely, PCN-133 and PCN-134. Both of them possess a layer-pillar structure, in which the connection between Zr 6 clusters and primary BTB linkers form a (3,6)-connected kdg layer that is further extended into 3D frameworks by auxiliary DCDPS/TCPP linkers (BTB = benzene tribenzoate, DCDPS = 4,4'-dicarboxydiphenyl sulfone, TCPP = tetrakis(4-carboxyphenyl)porphyrin). PCN-134 demonstrates high porosity (N 2 uptake of 717 cm 3 ·g –1 and BET surface area of 1946 cm 2 ·g –1 ) and excellent chemical stability in aqueous solutions with pH values ranging from 0 to 13. More importantly, PCN-134 tolerates the partial absence of auxiliary linkers leading to structural defects during the assembly process while preserving its framework integrity. Furthermore, the defect density can be systematically controlled by tuning the occupancy of the auxiliary linker, which in turn affects the MOF properties. For instance, the dichromate uptake of PCN-134 is tuned by adjusting the BTB/TCPP ratios, which gives rise to an efficient dichromate absorbent when the TCPP molar ratio in linkers is set as 22%. Additionally, the photocatalytic reduction of Cr(VI) in aqueous solution was also performed by PCN-134–22%TCPP which exhibits excellent catalytic activity. This work not only opens up a new synthetic route toward mixed-linker MOFs, but also provides tunable control of MOF defects and, in turn, the properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Fundamental Studies of the Vibrational, Electronic, and Photophysical Properties of Tetrapyrrolic Architectures

The ability to capture and utilize light in the near-ultraviolet (NUV), visible and near-infrared (NIR-I and NIR-II) spectral regions (i.e., 320–400, 400–700, 700–1000, 1000–1700 nm) is essential for any solar-energy conversion scheme. Nature employs chlorophylls and bacteriochlorophylls in light-harvesting architectures to absorb light in the blue and red/NIR regions. Accessory pigments (carotenoids, bilins) augment absorption of the (bacterio)chlorophylls in the green region. The harvested energy is funneled to a reaction center protein, where charge separation occurs. Subsequent migration of the electron and the hole stabilizes and stores the energy from light via redox chemistry. The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program under this DOE grant has been to develop tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy and separate charge with high efficiency. Integral to the program has been iterative cycles of design, synthesis and characterization that provided deep insights into the relationships between chemical composition, electronic structure, and key static and dynamic properties (vibrational, redox, photophysical, energy/charge transfer) of tetrapyrrolic systems. Such architectures included monomers, dyads, larger arrays, and complexes with accessory components. The objective was to develop molecular designs and guiding principles to enhance current and future energy-conversion schemes. Molecular arrays targeted to address one or more fundamental questions concerning light harvesting and energy/charge transfer were constructed from analogues of the naturally occurring hemes, chlorophylls and bacteriochlorophylls. Diverse, tunable synthetic building blocks were prepared that spanned the three respective tetrapyrrole families, which are the porphyrins, chlorins and bacteriochlorins. Thus, the research focused on porphyrins as well as synthetic surrogates for chlorophylls (chlorins, 13 1 -oxophorbines and chlorin-imides) and bacteriochlorophylls (bacteriochlorins, bacterio-13 1 -oxophorbines and bacteriochlorin-imides), generically termed hydroporphyrins. Although the three tetrapyrrole classes (porphyrins, chlorins and bacteriochlorins) absorb light strongly in the violet-blue spectral region, the long-wavelength absorption band typically lies in the green-orange, red, and NIR regions, respectively, with increasing intensity. Understanding the spectra, electronic structure, and energy/charge-transfer properties of such tetrapyrrolic macrocycles is of central importance for the rational design of molecular architectures for solar-energy conversion. Our integrated program of molecular design and synthesis coupled with a variety of spectroscopic, electrochemical, and computational studies have probed from first principles how structural and electronic properties of tetrapyrrolic macrocycles dictate spectral properties as well as the rates of ground-state hole/electron transfer and excited-state energy flow in multicomponent architectures. Individual molecules and multicomponent architectures were designed to test ideas of fundamental importance, often requiring the development of new synthetic methodology. The members of the collaborative team had almost daily discussions by phone and/or e-mail concerning design of molecules, flow of compounds between the labs, planning of physical characterization studies, discussing results and analysis and integrating into design of next generation architectures, and the preparation of manuscripts. Furthermore, students and postdocs in the different labs routinely communicated with one another to facilitate the advancement of the research activities. In short, a highly integrated and collaborative research program was well established among the groups. The research effort involved molecular design and synthesis of synthetic molecular architectures by the Lindsey group integrated with physicochemical and photophysical characterization by the Bocian group and the Holten&Kirmaier group (Figure 2). The Bocian group carried out electrochemical, electron paramagnetic resonance (EPR), resonance Raman (RR), and Fourier-transform infrared (FT-IR) studies, as well as density functional theory (DFT) calculations and the time-dependent extension (TDDFT) to gain insight into excited-state properties. The Holten&Kirmaier group carried out static and time-resolved absorption and fluorescence spectroscopy studies and simulated absorption spectra using molecular orbital (MO) energies from DFT as input to the four-orbital model to complement the TDDFT calculations. The combined measurements provided understanding of the vibrational/electronic properties of the individual molecules and the changes that occur upon incorporation into multicomponent architectures. This information underpinned elucidating the mechanisms and timescales of ground-state hole/electron transfer and excited-state energy and charge transfer.

14 SOLAR ENERGY↗

DOE OSTI2022

Experimentally informed structure optimization of amorphous TiO 2 films grown by atomic layer deposition

Amorphous titanium dioxide TiO 2 (a-TiO 2 ) has been widely studied, particularly as a protective coating layer on semiconductors to prevent corrosion and promote electron–hole conduction in photoelectrochemical reactions. The stability and longevity of a-TiO 2 is strongly affected by the thickness and structural heterogeneity, implying that understanding the structure properties of a-TiO 2 is crucial for improving the performance. This study characterized the structural and electronic properties of a-TiO 2 thin films (~17 nm) grown on Si by atomic layer deposition (ALD). Fluctuation spectra V(k) and angular correlation functions were determined with 4-dimensional scanning transmission electron microscopy (4D-STEM), which revealed the distinctive medium-range ordering in the a-TiO 2 film. A realistic atomic model of a-TiO 2 was established guided by the medium-range ordering and the previously reported short-range ordering of a-TiO 2 film, as well as the interatomic potential. The structure was optimized by the StructOpt code using a genetic algorithm that simultaneously minimizes energy and maximizes the match to experimental short- and medium-range ordering. The StructOpt a-TiO 2 model presents improved agreements with the medium-range ordering and the k-space location of the dominant 2-fold angular correlations compared with a traditional melt-quenched model. The electronic structure of the StructOpt a-TiO 2 model was studied by ab initio calculations and compared to the crystalline phases and experimental results. Finally, this work uncovered the medium-range ordering in a-TiO 2 thin films and provided a realistic a-TiO 2 structure model for further investigation of structure–property relationships and materials design. In addition, the improved multi-objective optimization package StructOpt was provided for structure determination of complex materials guided by experiments and simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Group-III quantum defects in diamond are stable spin-1 color centers

Color centers in diamond have emerged as leading solid-state “artificial atoms” for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that combine stable spin and optical properties of the nitrogen vacancy (NV – ) with the spectral stability of the silicon vacancy (SiV – ) centers in diamond, with recent research identifying other group-IV color centers with superior properties. In this paper, we investigate a class of diamond quantum emitters from first principles, the group-III color centers, which we show to be thermodynamically stable in a spin-1, electric-field-insensitive structure. Further, from ab initio electronic structure methods, we characterize the product Jahn-Teller (pJT) effect present in the excited-state manifold of these group-III color centers, where we capture symmetry-breaking distortions associated with strong electron-phonon coupling. These predictions can guide experimental identification of group-III vacancy centers and their use in applications in quantum information science and technology.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Catalyst design for small molecule activation of energy consequence

This project targets the conversion of ubiquitous small molecules (e.g. NO, CO, H 2 O) into viable precursors to synthetic fuels. Current state of the art catalyst design has not directly targeted transition metal complexes capable of mediating the multi-electron redox processes necessary to reduce the overpotential (energy loss) required achieve efficient activation of small molecule substrates. In this vein, a new strategy has been developed for the assembly of polynuclear architectures; allowing for the construction of tunable polymetallic centers that assemble easily within a pre-organized template (conferring stability, selectivity and tunability) that can effect multi-electron redox processes for reactions. Catalyst development has commenced with the following target design elements: (1) catalysts featuring multiple transition metal ions in the same reaction space to greatly expand accessible molecular redox capabilities; (2) catalysts are assembled in a polynucleating ligand framework that permits control over the cluster morphology as well as the local steric and electronic environment of the transition metal ions within the cluster. The high-tunability of the catalyst composition (metal content) and geometric flexibility has permitted a rigorous assessment of electronic-structure-to-function relationship to be developed, further guiding synthetic efforts to realize more potent catalysts. The numerous permutations possible showcase the high degree of generality to this approach with many synthetic handles to tune redox and reaction chemistry. Trinuclear complexes have been synthesized featuring homo- and hetero-trinuclear cores featuring a variety of first row transition metal ions (Cr→Ni). The molecular clusters have been shown to successfully mediate multi-electron redox processes in a cooperative fashion without requiring strong chemical reductants or oxidants. The reactive molecular complexes are being utilized to activate and breakdown the robust bonds within typical waste stream small molecules (e.g., greenhouse gases) and convert them into value-added commodity chemicals. Ultimately, the catalysts developed by this approach will be required to convert energy acquired via renewable resources (e.g., solar or wind) into synthetic fuels as an energy storage mechanism.

10 SYNTHETIC FUELS↗

DOE OSTI2021

Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Arcjet thruster research and technology, phase 1

The objectives of Phase 1 were to evaluate analytically and experimentally the operation, performance, and lifetime of arcjet thrusters operating between 0.5 and 3.0 kW with catalytically decomposed hydrazine (N2H4) and to begin development of the requisite power control unit (PCU) technology. Fundamental analyses were performed of the arcjet nozzle, the gas kinetic reaction effects, the thermal environment, and the arc stabilizing vortex. The VNAP2 flow code was used to analyze arcjet nozzle performance with non-uniform entrance profiles. Viscous losses become dominant beyond expansion ratios of 50:1 because of the low Reynolds numbers. A survey of vortex phenomena and analysis techniques identified viscous dissipation and vortex breakdown as two flow instabilities that could affect arcjet operation. The gas kinetics code CREK1D was used to study the gas kinetics of high temperature N2H4 decomposition products. The arc/gas energy transfer is a non-equilibrium process because of the reaction rate constants and the short gas residence times. A thermal analysis code was used to guide design work and to provide a means to back out power losses at the anode fall based on test thermocouple data. The low flow rate and large thermal masses made optimization of a regenerative heating scheme unnecessary.

Knowles, Steven C.↗

NASA NTRSDate not supplied

Hierarchical screening for Li-based solid electrolytes using fast, interpretable machine-learned potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates. Finally, we apply the hierarchical workflow to screen for ionic conductivity across a database of Li-containing compounds.

Materials discovery↗

NASA NTRSDate not supplied

Hierarchical Screening for Li-Based Solid Electrolytes Using Fast, Interpretable Machine-Learned Potentials

Materials discovery↗

DOE OSTI2024

Synergizing superwetting and architected electrodes for high-rate water splitting

Water splitting is one of the most promising technologies for generating green hydrogen. To meet industrial demand, it is essential to boost the operation current density to industrial levels, typically in the hundreds of mA cm -2 . However, operating at these high current densities presents significant challenges, with bubble formation being one of the most critical issues. Efficient bubble management is crucial as it directly impacts the performance and stability of the water splitting process. Superwetting electrodes, which can enhance aerophobicity, are particularly favorable for facilitating bubble detachment and transport. By reducing bubble contact time and minimizing the size of detached bubbles, these electrodes help prevent blockage and maintain high catalytic efficiency. Here, in this review, we aim to provide an overview of recent advancements in tackling bubble-related issues through the design and implementation of superwetting electrodes, including surface modification techniques and structural optimizations. We will also share our insights into the principles and mechanisms behind the design of superwetting electrodes, highlighting the key factors that influence their performance. Our review aims to guide future research directions and provides a solid foundation for developing more efficient and durable superwetting electrodes for high-rate water splitting.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Structure Guided Functional Studies of a Lipoprotein Involved in Salmonella Copper Homeostasis

Cells from aerobic organisms require copper ions to generate biochemical energy and for certain enzyme‐catalyzed redox reactions. However, recent studies suggest that when bacteria are engulfed by phagosomes within macrophages, Cu 2+ is used in high concentrations, among other molecules, to kill the bacterium. To infect a host, bacteria such as Salmonella enterica must survive this toxic environment containing high Cu 2+ levels. A recently discovered protein of unknown function, DcrB, plays a role in copper homeostasis within Salmonella enterica , a major cause of food‐borne illness. DcrB is a small lipoprotein anchored to the periplasmic face of the cytoplasmic membrane. Currently, Salmonella phenotypic assays have shown DcrB is necessary for growth in high levels of Cu 2+ . The hypothesis of this project is that DcrB binds copper and possibly other divalent cations. To test this hypothesis, we used thermal stability assays paired with structure‐based functional studies. We examined the effect of divalent cations on the stability of purified DcrB protein using a fluorescence‐based thermal shift assay and circular dichroism. Furthermore, we are using our recent crystallographic structure of DcrB to identify possible metal ion binding sites and to test whether each hypothesized metal ion binding site is required for the ability of DcrB to confer resistance to Cu 2+ . For each site, we used site‐directed mutagenesis to generate an allele of dcrB that encodes a DcrB variant lacking the functional side‐chains at the site. Then, we determined whether a multicopy plasmid that contains the mutant allele of dcrB can complement the copper sensitivity of a dcrB knockout mutant of Salmonella enterica . Our results have established the specificity of DcrB for binding divalent cations and have led to the identification of potential metal binding sites, which we anticipate will shed light on the role of DcrB in metal homeostasis in pathogenic bacteria. Support or Funding Information This research was supported by a UW‐La Crosse Faculty Research Grant (JFM), a UW‐La Crosse Undergraduate Research Grant (RWS), and the Dean's Distinguished Fellowship (RWS). This research used resources of the Advanced Photon Source, a U.S. Department of Energy Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DEAC0206CH11357. Use of the LS‐CAT Sector 21 was supported by the Michigan Economic Development Corporation and the Michigan Technology Tri‐Corridor (Grant 085P1000817). This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Soens, Ross↗