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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.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Tailoring Corrosion Resistance of Additively Manufactured Metals with Atomic Layer Deposition

The goal of this work is to develop a scalable post-manufacturing capability at LANL that utilizes atomic layer deposition (ALD) for corrosion-resistant coatings onto additively manufactured (AM) metals. This will provide fundamentally new and essential capabilities towards the interchangeability of AM metals with traditionally wrought or machined material. This will be accomplished by (1) formulating novel ALD precursor doses and film thicknesses onto as-printed coupons of AM metals and (2) providing electrochemical characterization of corrosion susceptibility as a function of deposited film thickness. While ALD is well-established, the unique aspect (risk) of this work is application to rough AM surfaces. This risk is mitigated by repeating ALD deposition cycles, where thicker coatings laterally branch, resulting in a uniform coating. This risk will be assessed in the phase 1 feasibility study, wherein the application of ALD coatings to small AM coupon surfaces will be demonstrated using existing hardware and characterization tools at Sigma. This study alone will provide ground-breaking insight on the compatibility of ALD coating techniques with AM metals. Going beyond the phase 1 study, a standalone deposition chamber will be built, so full AM components can be coated and tested. While this MFR investment is focused on corrosion mitigation, it is critical to highlight external benefits of this technique outside the scope of this proposed study. ALD has extraordinary universality, whereby almost any material can be given almost any coating or graded density coating with atomic precision; and, the only limiting factors to scalability is the size of the dosing chamber. The self-limiting reactions intrinsic to ALD offers high conformity to part geometry and tolerance, even for internal surfaces where electroplating or conventional chemical vapor deposition falls short due to differential diffusion. This uniquely positions ALD at the forefront of post-manufacturing strategies for AM components, especially for those with complex geometry and internal surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor

We recently demonstrated that inhibitor binding reorganizes the oxyanion loop of a monomeric catalytic domain of SARS CoV-2 main protease (MPro) from an unwound (E) to a wound (active, E*) conformation, independent of dimerization. Here we assess the effect of the flanking N-terminal residues, to imitate the MPro precursor prior to its autoprocessing, on conformational equilibria rendering stability and inhibitor binding. Thermal denaturation (T m ) of C145A mutant, unlike H41A, increases by 6.8 °C, relative to wild-type mature dimer. An inactivating H41A mutation to maintain a miniprecursor containing TSAVL[Q or E] of the flanking nsp4 sequence in an intact form [ (-6) MPro H41A and (-6*) MPro H41A , respectively], and its corresponding mature MPro H41A were systematically examined. While the H41A mutation exerts negligible effect on T m and dimer dissociation constant (K dimer ) of MPro H41A , relative to the wild type MPro, both miniprecursors show a 4–5 °C decrease in T m and > 85-fold increase in K dimer as compared to MPro H41A . The K d for the binding of the covalent inhibitor GC373 to (-6*) MPro H41A increases ~12-fold, relative to MPro H41A , concomitant with its dimerization. While the inhibitor-free dimer exhibits a state in transit from E to E* with a conformational asymmetry of the protomers’ oxyanion loops and helical domains, inhibitor binding restores the asymmetry to mature-like oxyanion loop conformations (E*) but not of the helical domains. Finally, disorder of the terminal residues 1–2 and 302–306 observed in both structures suggest that N-terminal autoprocessing is tightly coupled to the E-E* equilibrium and stable dimer formation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

In Situ Ion‐Exchange Metathesis Induced Conformal LiF Surface Films on Cathode (NMC811) as a Cathode Electrolyte Interphase

High-capacity cathodes (LiNi 0.8 Mn 0.1 Co 0.1 O 2 , NMC811) are promising for vehicle electrification because of their high gravimetric energy density. However, their electrochemical performance still relies upon the stability of the cathode electrolyte interphase (CEI). A highly reactive cathode interface leads to parasitic side reactions with electrolytes, resulting in accelerated capacity fading. Well-developed LiF and LiF-like inorganic compounds are believed to be good CEI components for stabilizing such reactive electrode interfaces. However, it is challenging to form an optimal surface sub-nanolayer of LiF on the cathode surfaces because of the complexity of the electrochemical reaction during battery cycling. Herein, the formation of a conformal LiF layer on the NMC811 electrode surface via an in situ ion-exchange metathesis process is reported, demonstrating a promising electrochemical performance because of a LiF-stabilized CEI. In situ generated LiF-coated NMC811 electrodes exhibit ≈97% capacity retention up to 100 cycles at a 0.3 C rate with average coulombic efficiency of ≈99.9% and ≈80% capacity retention up to 200 cycles at a 1 C rate with average coulombic efficiency of >99.6%. This finding may pave the way for reengineering the CEI to enhance the electrochemical performances and cycling stability of the high-capacity cathodes.

25 ENERGY STORAGE↗
DOE OSTI2025

In Situ MOVPE Smoothing of Acoustically Spalled GaAs for Substrate Reuse

High material costs, especially for substrates, have limited the widespread adoption of III-V photovoltaics. A potential to reduce this cost is to reuse the III-V substrate via acoustic spalling, however this technique can leave a rough surface, hindering subsequent device performance. This research investigates the potential of using metalorganic vapor-phase epitaxy growth as a buffer layer to smooth the surface of acoustically spalled germanium and gallium arsenide (GaAs) substrates for improved III-V photovoltaic cell yield and performance, while retaining the maximum number of reuses of a substrate. Three potential smoothing layers were explored: lightly doped C:GaAs, highly doped Se:GaInP, and lightly doped Se:GaInP. C:GaAs showed the most promise as a smoothing layer, while Se:GaInP tended to conform to the underlying morphology, potentially increasing roughness in some areas. Utilizing 5 ..mu..m of C:GaAs as a planarizing buffer increased the average efficiency (without an antireflection coating) from an as-spalled baseline from 2.1% to 4.9% and performing a 5-min 30 degrees C 8:1:1 H2SO4:H2O2:H2O etch prior to a 5 ..mu..m of C:GaAs as a planarizing buffer further increased efficiency to 11.1%.

14 SOLAR ENERGY↗
DOE OSTI2024

Controlling the Fluctuating Tip-Enhanced Raman Spectra of Chloramben on Silver Nanocubes

Tip-enhanced Raman (TER) scattering from molecules residing at plasmonic junctions can be used to detect, identify, and image single molecules. This is most evident for flat molecules interrogated under extreme conditions of temperatures and pressure. It is also the case for (bio)molecular systems that feature preferred orientations/conformations under ambient laboratory conditions. More complex molecules that can adopt multiple conformations and/or that feature different protonation and/or charge states give rise to complex TER spectra. Here we illustrate how the latter can be controlled in the case of chloramben molecules coated onto plasmonic silver nanocubes. We show that characteristic molecular Raman spectra cannot be obtained when tunneling plasmons are operative, i.e., when the tip is in direct contact with the chemically functionalized plasmonic nanoparticles. We rationalize these observations and propose an approach to less invasive, and hence, more analytical TER spectral imaging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Composite Tank

A composite tank for containing liquid oxygen and the method of making the same Wherein a water-soluble mandrel having ing the desired tank configuration and a cylindrical protuberance on at least one end is fitted with an inner boss conformance, to the configuration of the mandrel and in outer boss conforming to the configuration of the inner boss, the bosses each having a tubular portion for receiving the protuberance on the mandrel and a spherical portion. The mandrel and the bosses are first coated with a nickel coating. The mandrel is then wrapped with graphite fibers wetted with an epoxy resin and this resin is cured. A layer of insulating foam is then applied to the tank and cured. The insulating foam is machined to a desired concentration and a layer of aramid fibers wetted with a second epoxy resin is wrapped around the tank. The second resin is cured and the water soluble mandrel is washed from inside the tank.

Thomas K DeLay↗
NASA NTRS2001

Method of Making a Composite Tank

A composite tank for containing liquid oxygen and the method of making the same wherein a water-soluble mandrel having the desired tank configuration and a cylindrical A method of making a composite tank for containing liquid oxygen configuration of the mandrel and an outer boss conforming to the configuration of the inner boss, the bosses each having a tubular portion for receiving the protuberance on the mandrel and a spherical portion. The mandrel and the bosses are first coated with a nickel coating. The mandrel is then wrapped with graphite fibers wetted with an epoxy resin and this resin is cured. A layer of insulating foam is then applied to the tank and cured. The insulating foam is machined to a desired configuration and a layer of aramid fibers wetted with a second epoxy resin is wrapped around the tank. The second resin is cured and the water soluble mandrel is washed from inside the tank.

Thomas K DeLay↗
NASA NTRS2005

Overview of the Spirit Mars Exploration Rover Mission to Gusev Crater: Landing Site to Backstay Rock in the Columbia Hills

Spirit landed on the floor of Gusev Crater and conducted initial operations on soil covered, rock-strewn cratered plains underlain by olivine-bearing basalts. Plains surface rocks are covered by wind-blown dust and show evidence for surface enrichment of soluble species as vein and void-filling materials and coatings. The surface enrichment is the result of a minor amount of transport and deposition by aqueous processes. Layered granular deposits were discovered in the Columbia Hills, with outcrops that tend to dip conformably with the topography. The granular rocks are interpreted to be volcanic ash and/or impact ejecta deposits that have been modified by aqueous fluids during and/or after emplacement. Soils consist of basaltic deposits that are weakly cohesive, relatively poorly sorted, and covered by a veneer of wind blown dust. The soils have been homogenized by wind transport over at least the several kilometer length scale traversed by the rover. Mobilization of soluble species has occurred within at least two soil deposits examined. The presence of mono-layers of coarse sand on wind-blown bedforms, together with even spacing of granule-sized surface clasts, suggest that some of the soil surfaces encountered by Spirit have not been modified by wind for some time. On the other hand, dust deposits on the surface and rover deck have changed during the course of the mission. Detection of dust devils, monitoring of the dust opacity and lower boundary layer, and coordinated experiments with orbiters provided new insights into atmosphere-surface dynamics.

Arvidson, R. E.↗
DOE OSTI2026

Effective medium approximation for the refractive index of stratified metal oxide composites synthesized by atomic layer deposition

Atomic layer deposition (ALD) is a unique method for synthesizing conformal layers with precise composition. It is especially useful for the synthesis of mixed metal oxides for functional materials. One application of interest is the use of ALD for tailoring the refractive index of coatings. In homogeneously distributed composites of metal oxides, the refractive properties can be approximated as the average of the indices of the components. This is known as an effective medium approximation (EMA) and can be used to design the macroscopic properties of composites. ALD produces layered, anisotropic films, so the validity of an EMA in describing these films is not clear. Here, we use optical simulations and experimental characterization of stratified composites of TiO 2 and Al 2 O 3 to study the application of an EMA to the transmission and reflection behavior of ALD-prepared mixed metal oxide thin films. We found that when the characteristic layer thickness is smaller than roughly 10 nm, the optical spectra of theoretical and experimental ALD films match the equivalent theoretical spectra for a material with a refractive index calculated from a simple, compositionally weighted EMA. Hence, this EMA could describe the transmission and reflectance spectra in ALD-derived TiO2–Al 2 O 3 nanolaminates when the films were sufficiently stratified even without thorough characterization of the real layers in the films. As a result, we demonstrated that ALD can be used to prepare effectively homogenous mixed metal oxide films with a predictable, tailorable refractive index of any value between those of the TiO 2 and Al 2 O 3 component materials.

42 ENGINEERING↗
DOE OSTI2025

Surrogate models to optimize plasma-assisted atomic layer deposition in high aspect ratio features

In this work, we explore surrogate models to optimize plasma enhanced atomic layer deposition (PEALD) in high aspect ratio features. In plasma-based processes such as PEALD and atomic layer etching (ALE), surface recombination can dominate the reactivity of plasma species with the surface, which can lead to unfeasibly long exposure times to achieve full conformality inside nanostructures like high aspect ratio vias. Using a synthetic dataset based on simulations of PEALD, we train artificial neural networks to predict saturation times based on cross section thickness data obtained for partially coated conditions. The results obtained show that just two experiments in undersaturated conditions contain enough information to predict saturation times within 10% of the ground truth. A surrogate model trained to determine whether surface recombination dominates the plasma–surface interactions in a PEALD process achieves 99% accuracy. This demonstrates that machine learning can provide a new pathway to accelerate the optimization of PEALD processes in areas such as microelectronics. Our approach can be easily extended to ALE and more complex structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1994

Analysis of cylindrical wrap-around and doubly conformal patch antennas by way of the finite element-artificial absorber method

The goal of this project was to develop analysis codes for computing the scattering and radiation of antennas on cylindrically and doubly conformal platforms. The finite element-boundary integral (FE-BI) method has been shown to accurately model the scattering and radiation of cavity-backed patch antennas. Unfortunately extension of this rigorous technique to coated or doubly curved platforms is cumbersome and inefficient. An alternative approximate approach is to employ an absorbing boundary condition (ABC) for terminating the finite element mesh thus avoiding use of a Green's function. A FE-ABC method is used to calculate the radar cross section (RCS) and radiation pattern of a cavity-backed patch antenna which is recessed within a metallic surface. It is shown that this approach is accurate for RCS and antenna pattern calculations with an ABC surface displaced as little as 0.3 lambda from the cavity aperture. These patch antennas may have a dielectric overlay which may also be modeled with this technique.

Volakis, J. L.↗
DOE OSTI2023

Chromium Tolerant, Highly Active and Stable Electrocatalytic Internal Surface Coating for Cathode of Commercial SOFCs (Final Report)

This project is aimed to develop a chromium (Cr) tolerant, highly active, and stable coating layer on the internal surfaces of the porous composite cathode from commercially available SOFCs. Such coating layer was developed using the additive manufacturing process of Atomic Layer Deposition (ALD) and has been applied on the cathode consisting of either an electronic conductor of LaxSr 1-x MnyO 3-δ (LSM) or mixed ionic and electronic conducting La x Sr 1-x Co y Fe 1-y O 3-δ (LSCF). PI's work has demonstrated that the internal surface of cathode from the commercial cells, can be further tailored using ALD coating to dramatically enhance the cell performance. For instance, ALD layer consisting heterostructured nano composite of nano-Pt and nano-(Mn 0.8 Co 0.2 ) 3 O 4 oxide on the internal surface of porous LSM/YSZ cathode from SOFCs, has resulted in the large reduction of the cell polarizations resistance by up to 53%, and enormous increase of power density over 370%. For the cells with LSCF/Sm 2 O 3 doped CeO 2 (SDC) cathode, the conformal layer of nano-composite consisting of superjacent CoOx and subjacent minimum amount of Pt nano-grains has resulted in the power density enhancement by 126% for the large scale industry tubular cells at 750°C, and both the performance enhancement and nanostructure of the ALD layer are stable over ~ 2000 h continuous operation performed at industry test station. In the meanwhile, those ALD coating layer developed by PI's work is also inherently Cr-tolerant, and could act as physical barrier for preventing Cr diffusion into the cathode backbone, so as to mitigate the Cr poisoning effect on the cathode. In this project, the impact of Cr on the performance of those ALD coated commercial cells has been evaluated. Based on evolution of the cell performance, the ALD coating layer chemistry and ALD coating layer thickness has been optimized to maximize the overall Cr tolerance, cell power density and cell longevity. Different ALD coating has been applied onto the internal surface of LSM/YSZ and LSCF/SDC backbone respectively. The architecture/scaffold structures on the internal surface of different cathode, designed by this project, was catalogued and analyzed using High Resolution Transmission Electron Microscopy (HRTEM), and cell power/durability performance are assured via comprehensive electrochemical performance testing in the industry operation relevant conditions. The impact of the electrochemical operation current density, the water humidity, the cell operation temperature, and cell operation duration on the Cr tolerance of ALD coated cells has been systematically investigated. There is completely different nanostructure degradation mechanisms between LSM and LSCF cells induced by Cr contamination. For the LSCF/SDC baseline cell, With the Cr source, there is no apparent Sr surface segregation phase even for the baseline cell operated for 3000 h at 750 °C. With the Cr source, there is significant amorphous (SrCr)Ox phase accumulated in the original pore region. For the commercial baseline cells, Cr contaminants on the LSM electrode severely impacted the entire cell's electrochemical performance and nanostructure degradation. Those degradations include (1). Peak power density loss of 64 % after 109 h of operation. The dramatic increase in Rp (2). They are cracking at LSM/SSZ interface, LSM grains. SSZ remains intact but with (CrMn)Ox. By contrast, ALD coating (MnCo)Ox/Pt dramatically improves the Cr resistance, as follows (1). ALD-coated cell with a power density is 280-380 % of the baseline cell, depending on the ALD layer thickness. (2). For a cell with a 20 nm thick ALD layer, there is a large performance enhancement (> 200 % power density) induced by ALD coating of Cr-tolerant Mn 0.8 Co 0.2 Ox. (3). For a cell with a 20 nm thick ALD layer, after 168 h at 750 °C power density of the ALD-coated cell is ~ 600% of that baseline cell upon operation with Cr contamination for 109 h. The ALD coating on the internal surface of cathode developed by this project integrated multi-functions. Those multi-functions include (1). Dramatically improving the cell power density for the commercial cells; (2). Dramatically improving contamination resistance of the cathode, for being an excellent protection coating layer sealing off Cr contamination. (3). Dramatically increasing the cell longevity by potentially preventing the microstructure evolution and grain coarsening of the cathode. Overall, this project will provide a simple solution to simultaneously enhance power density and increase the reliability, robustness, and endurance of commercial SOFCs, over the entire operating temperature range of 650-800 °C. For the inherently functional SOFC, the ALD coating of LSM based cathode mitigate the Cr-contamination. Power density of ALD-coated cell is ~ 600% of that baseline cell upon operation with Cr contamination. In addition to SOFCs, the novel on-demand design approach and creation of multifunctional heterogeneous architecture on the electrode surface presented in this work opens further research for their application in other types of fuel cells, batteries, and sensors for which electrochemical reactions on the surface are similarly critical.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Peeling back the layers: Investigating the effects of polyelectrolyte layering on surface structure and stability of oil-in-water nanoemulsions

Layer-by-layer deposition of polyelectrolytes is a useful technique for modifying surface functionalities. For drug delivery systems, alternating layers of biopolymers coat nanoemulsions, which house and protect the cargo until the time and destination of delivery. In this report we investigate molecular factors contributing to the stability and interfacial properties of nanoemulsions prepared by a co-adsorption of polymers poly(styrene sulfonate) and polyethylenimine (PEI), and surfactant dodecyltrimethylammonium bromide. We hypothesize the interplay between electrosteric and hydrophobic effects upon multi-polymer co-adsorption contributes to both macroscopic and molecular-level interfacial properties of nanoemulsions. To probe interfacial layering properties, we use vibrational sum frequency scattering spectroscopy with ζ -potential measurements to determine the adsorptive behavior and molecular conformational arrangement of the polymer layers. Complementing these interfacial studies are dynamic light scattering experiments measuring the nanoemulsion size distribution and polydispersity index over a 30-day period. Our light scattering, ζ -potential, and spectroscopic results of the nanoemulsion surface show that the duration of droplet stability and the degree of molecular orientation of adsorbed polymers can be tuned by surfactant concentration, PEI concentration, and pH. These results illustrate how molecular surface properties of multi-polymer coated nanoemulsions contribute to synergistic effects and droplet stability, enabling advancements in applications surrounding biopharmaceuticals, cosmetics, and food sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Removal of Surface Carbonate from Lithium-Ion Battery Cathode Materials via Vapor-Phase Fluorination

Herein, ultrathin metal-fluoride barrier coatings on the surface of lithium-ion battery (LIB) cathodes can improve cycling stability and prevent corrosion by acidic byproducts in the electrolyte. Atomic layer deposition (ALD) is an effective method to deposit ultrathin metal fluoride coatings on LIB cathodes. Although numerous studies have demonstrated the benefit of ALD metal fluoride coatings to LIB performance, comparatively few works have examined the effect of individual ALD precursors on the cathode surface. This paper uses X-ray photoelectron spectroscopy (XPS) measurements to elucidate the surface chemical changes on LIB cathode material surfaces upon exposure to the ALD metal fluoride precursor, hydrogen fluorine pyridine (HFPy). We found a decrease in surface carbonate and an increase in surface fluoride after HFPy exposure suggesting the conversion of lithium carbonate (Li 2 CO 3 ) to lithium fluoride (LiF). This conversion is desirable given that Li 2 CO 3 degrades LIB performance, whereas LiF provides an excellent physio-chemical barrier against chemical attack during cycling. Scanning transmission electron microscopy, X-ray energy dispersive spectroscopy, and XPS measurements following HFPy exposure to Li 2 CO 3 powder revealed the formation of a conformal LiF shell around the Li 2 CO 3 particles. Finally, we confirmed the complete conversion of similar to 7 nm ALD Li 2 CO 3 films on silicon from HFPy exposure using XPS and spectroscopic ellipsometry. The elimination of problematic Li 2 CO 3 from LIB cathode surfaces and conversion into a protective LiF coating via a single precursor vapor treatment may provide a cost-effective method for enhancing LIB performance.

25 ENERGY STORAGE↗
DOE OSTI2026

Host-Directed, Bioelectronic Immunomodulation for Protection Against Emerging Pathogens

Acute care of patients with severe infections often relies on systemic administration of pharmaceuticals and monitoring of complex physiological symptoms to identify immune system dysfunction, which can lead to increased mortality. Furthermore, determining disease-specific treatment plans often leads to a delay in patient care. To address this, we proposed an immune modulation system that electrically detects and responds to a patient’s immune system status, creating an agnostic means of treating illness and infection. Two pieces of hardware were developed for this task: a minimally-invasive sensor and a vagus nerve stimulator. Stimulation of the vagus nerve is known to modulate the immune system. The sensor is a microfabricated, silicon-based microneedle array capable of interfacing with interstitial fluid to detect small molecules such as inflammatory proteins (cytokines) and pharmaceuticals (vancomycin). Process optimization to manufacture the needles refined the silicon etch process, creating needle patches long enough to penetrate skin and reach interstitial fluid. The needles were tested for mechanical strength and stability, and did not shatter when inserted into skin models. The needles are coated with a thin film metal, turning them into electrodes for electrochemical sensing of our target molecules. We hybridized aptamers to the surface of the electrode to act as the sensing layer and were able to detect changes in the conformation of the aptamer electrochemically in the presence of the target molecule. The stimulator was a cuff electrode that encircled the vagus nerve. Rodent studies were conducted in which rodents were exposed to an inflammatory event and vagus nerve stimulation (VNS) was applied. It was demonstrated that optimized electrical stimulation of the vagus nerve created measurably different levels of cytokines in blood samples, and certain cytokines released during the inflammatory event were either upregulated or downregulated. In sum, this project successfully developed new platforms and technologies that can, with further development, enable better temporal insight into biomarker changes in the body, letting healthcare providers know of possible immune system dysfunction before they are detected physiologically. We also demonstrated the value of VNS and its possible use in treating immune system response to inflammation and illness.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease

N-terminal autoprocessing from its polyprotein precursor enables creating the mature-like stable dimer interface of SARS-CoV-2 main protease (MPro), concomitant with the active site oxyanion loop equilibrium transitioning to the active conformation (E*) and onset of catalytic activity. Here, through mutagenesis of critical interface residues and evaluating noncovalent inhibitor (ensitrelvir, ESV) facilitated dimerization through its binding to MPro, we demonstrate that residues extending from Ser1 through Glu14 are critical for dimerization. Combined mutations G11A, E290A and R298A (MPro™) restrict dimerization even upon binding of ESV to monomeric MPro™ with an inhibitor dissociation constant of 7.4 ± 1.6 µM. Contrasting the covalent inhibitor NMV or GC373 binding to monomeric MPro, ESV binding enabled capturing the transition of the oxyanion loop conformations in the absence of a reactive warhead and independent of dimerization. Characterization of complexes by room-temperature X-ray crystallography reveals ESV bound to the E* state of monomeric MPro as well as an intermediate approaching the inactive state (E). It appears that the E* to E equilibrium shift occurs initially from G138-F140 residues, leading to the unwinding of the loop and formation of the 3 10 -helix. Finally, we describe a transient dimer structure of the MPro precursor held together through interactions of residues A5-G11 with distinct states of the active sites, E and E*, likely representing an intermediate in the autoprocessing pathway.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Effect of Passive Administration of Monoclonal Antibodies Recognizing Simian Immunodeficiency Virus (SIV) V2 in CH59-Like Coil/Helical or β -Sheet Conformations on Time of SIV mac251 Acquisition

The monoclonal antibodies (MAbs) NCI05 and NCI09, isolated from a vacci nated macaque that was protected from multiple simian immunodeficiency virus (SIV) chal lenges, both target an overlapping, conformationally dynamic epitope in SIV envelope vari able region 2 (V2). Here, we show that NCI05 recognizes a CH59-like coil/helical epitope, whereas NCI09 recognizes a b-hairpin linear epitope. In vitro, NCI05 and, to a lesser extent, NCI09 mediate the killing of SIV-infected cells in a CD4-dependent manner. Compared to NCI05, NCI09 mediates higher titers of antibody-dependent cellular cytotoxicity (ADCC) to gp120-coated cells, as well as higher levels of trogocytosis, a monocyte function that contributes to immune evasion. We also found that passive administration of NCI05 or NCI09 to macaques did not affect the risk of SIV mac251 acquisition compared to controls, demonstrating that these anti-V2 antibodies alone are not protective. However, NCI05 but not NCI09 mucosal levels strongly correlated with delayed SIV mac251 acquisition, and functional and structural data suggest that NCI05 targets a transient state of the viral spike apex that is partially opened, compared to its prefusion-closed conformation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Development of an atomic layer deposition system for deposition of alumina as a hydrogen permeation barrier

Tritium permeation into and through materials poses a critical challenge for the development of nuclear fusion reactors. Minimizing tritium permeation is essential for the safe and efficient use of available fuel supplies. In this work, we present the design, construction, and validation of custom atomic layer deposition (ALD) and deuterium permeation measurement systems aimed at developing thin-film hydrogen permeation barriers. Using the ALD system, we deposited conformal $\mathrm{Al}_{2}\mathrm{O}_{3}$ films on copper foil substrates and characterized their growth behavior, morphology, and composition. ALD growth rates of ∼1.1 Å/cycle were achieved for temperatures between 100 ∘ C and 210 ∘ C. Permeation measurements on bare and alumina coated copper foils revealed a significant reduction in deuterium flux with the addition of a ∼10 nm $\mathrm{Al}_{2}\mathrm{O}_{3}$ layer. While bare copper followed diffusion-limited transport consistent with Sievert’s law, the alumina-coated samples exhibited surface-limited, pore-mediated transport with linear pressure dependence. Arrhenius analysis showed distinct differences in activation energy for the two transport regimes, and permeation reduction factors exceeding an order of magnitude were observed. These results demonstrate the potential of ALD-grown $\mathrm{Al}_{2}\mathrm{O}_{3}$ films as effective hydrogen isotope barriers and provide a foundation for future studies on film optimization and integration into fusion-relevant components.

atomic layer deposition↗