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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 613 records · Page 34

Establishment of a Vertically Integrated Domestic Manufacturing Process for Production of Substrates Needed for Manufacture of Gas Diffusion Layers

In this project, AvCarb, LLC evaluated the baseline performance metrics of commercial carbon veils and their corresponding Gas Diffusion Layers (GDLs) with the goal of establishing an optimized, vertically integrated production system for wet-laid nonwoven substrates used in gas diffusion media for electrochemical energy storage and conversion devices. Mechanical testing and microstructural characterization were conducted and used to develop a multiscale computational model capable of simulating and predicting the performance of GDLs in fuel cells. Although the project successfully generated foundational transport and modeling data, it was terminated prior to identifying the critical GDL design parameters necessary for full optimization. The program aimed to improve carbon veil fabrication through enhanced fiber dispersion, fiber-fiber adhesion control, and improved web formation, enabling the production of high-quality, uniform substrates. Simulations were intended to guide mixing and solution delivery system design and process conditions, followed by production-scale trials to evaluate fiber dispersion, web uniformity, and mechanical robustness. At full deployment, the proposed production line would have been capable of producing approximately 650,000 m² of carbon veil annually. This capability remains strategically important, as the United States currently lacks a domestic source of wet-laid nonwoven carbon substrates that satisfy the stringent quality requirements for fuel-cell GDLs and electrolyzers representing an ongoing supply-chain vulnerability. Beyond supply-chain benefits, the project established a robust benchmarking dataset for existing commercial carbon veils while advancing next-generation material concepts targeting improved performance and manufacturing consistency.

Olson, Cynthia Lemay↗

Realization of a Quantum Slide Rule for 1+1 Dimensional Quantum Field Theories Using Josephson Superconducting Circuits

We have built a special type of electronic circuit—a “superconducting quantum simulator”—that allows us to mimic the behavior of complex quantum systems that are impossible to compute with ordinary computers. Our device is a long transmission line made of thousands of tiny superconducting junctions, acting as a one-dimensional “vacuum” for microwave photons. By terminating this line with a tunable, weak Josephson junction, we can control how strongly photons interact with each other.

74 ATOMIC AND MOLECULAR PHYSICS↗

En route position and time control of aircraft using Kalman filtering of radio aid data

Fixed-time-of-arrival (FTA) guidance and navigation is investigated as a possible technique capable of operation within much more stringent en route separation standards and offering significant advantages in safety, higher traffic densities, and improved scheduling reliability, both en route and in the terminal areas. This study investigated the application of FTA guidance previously used in spacecraft guidance. These FTA guidance techniques have been modified and are employed to compute the velocity corrections necessary to return an aircraft to a specified great-circle reference path in order to exercise en route time and position control throughout the entire flight. The necessary position and velocity estimates to accomplish this task are provided by Kalman filtering of data from Loran-C, VORTAC/TACAN, Doppler radar, radio or barometric altitude,and altitude rate. The guidance and navigation system was evaluated using a digital simulation of the cruise phase of supersonic and subsonic flights between San Francisco and New York City, and between New York City and London.

Mcgee, L. A.↗

Flight performance of a navigation, guidance, and control system concept for automatic approach and landing of space shuttle orbiter

Unpowered automatic approaches and landings were conducted to study navigation, guidance, and control problems associated with terminal area approach and landing for the space shuttle vehicle. The flight tests were performed in a Convair 990 aircraft equipped with a digital flight control computer connected to the aircraft control system and displays. The tests were designed to evaluate the performance of a navigation and guidance concept that utilized blended radio/inertial navigation with VOR, DME, and ILS as the ground navigation aids. Results from 36 automatic approaches and landings from 11,300 m (37,000 ft) to touchdown are presented. Preliminary results indicate that this concept may provide sufficient accuracy to accomplish automatic landing of the shuttle orbiter without air-breathing engines.

Edwards, F. G.↗

An introduction to the Marshall information retrieval and display system

An on-line terminal oriented data storage and retrieval system is presented which allows a user to extract and process information from stored data bases. The use of on-line terminals for extracting and displaying data from the data bases provides a fast and responsive method for obtaining needed information. The system consists of general purpose computer programs that provide the overall capabilities of the total system. The system can process any number of data files via a Dictionary (one for each file) which describes the data format to the system. New files may be added to the system at any time, and reprogramming is not required. Illustrations of the system are shown, and sample inquiries and responses are given.

Source record↗

Formulation of detailed consumables management models for the development (preoperational) period of advanced space transportation system. Volume 1: Detailed requirements for the mission planning processor

Detailed requirements for the mission planning processor are documented. The mission planning processor is a user oriented tool for consumables management and is part of the total consumables subsystem management concept. A quasi top-down approach was applied to the design of the mission planning processor. Interface requirements, input/output, and data base concepts were considered before computational processing. Existing analytical models were investigated for applicability before new models were developed. The mission planning processor was designed for an interactive system using demand terminals for input/outputdisplay and interfacing with an updateable mission data bank. The control and support routines provide the user interface, peripheral data handling, program control, and support functions required by the mission planning processor for execution on an interactive system. A description, interface requirements, definition of internal variables, listing of input data, processing flow diagram, and listing of output data are presented for each routine.

Connelly, L. C.↗

An all-FORTRAN version of NASTRAN for the VAX

All FORTRAN version of NASA structural analysis program NASATRAN is implemented on DEC VAX-series computer. Applications of NASATRAN extend to almost every type of linear structure and construction. Two special features are available in VAX version; program is executed from terminal in manner permitting use of VAX interactive debugger, and links are interactively restarted when desired by first making copy of all NASATRAN work files.

Purves, L.↗

The self-consistent calculation of pseudo-molecule energy levels, construction of energy level correlation diagrams and an automated computation system for SCF-X(Alpha)-SW calculations

The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.

Schlosser, H.↗

Evaluation of Microwave Landing System (MLS) effect on the delivery performance of a fixed-path metering and spacing system

Metering and spacing (M & S) system's algorithms described assume an aircraft two dimensional are navigation capability. The three navigation systems compared were: very high frequency omnidirectional range/distance measuring equipment (VOR/DME) and ILS, VOR/DME and + or - 40 MLS, and VOR/DME and + or - 60 MLS. Other factors studied were M & S tentative schedule point location, route geometry effects, and approach gate location effects. Summarized results are: the MLS offers some improvement over VOR/DME and ILS if all approach routes contain computer assisted turns; pilot reaction to moving the gate closer to the runway threshold may adversely affect M & S performance; and coupling en route metering to terminal scheduling transfers most of the terminal holding to more full efficient, higher altitude en route delay.

Credeur, L.↗

Performance and modeling of the GSFC pointing acquisition and tracking system for laser communications

In this paper the NASA Goddard Space Flight Center (GSFC) laser communication pointing, acquisition, and tracking laboratory demonstration program is discussed. This program entails the construction of a flexible brass-board simulation tool, and a supporting computer simulation effort. The result of this program will be a viable test bed to support the design and specification of space-based laser communication terminals and, additionally, to address critical performance issues such as tracking robustness in the presence of background (e.g., stellar or earth) noise and/or internally generated thermal noise.

Fox, N. D.↗

View generated database

This document represents the final report for the View Generated Database (VGD) project, NAS7-1066. It documents the work done on the project up to the point at which all project work was terminated due to lack of project funds. The VGD was to provide the capability to accurately represent any real-world object or scene as a computer model. Such models include both an accurate spatial/geometric representation of surfaces of the object or scene, as well as any surface detail present on the object. Applications of such models are numerous, including acquisition and maintenance of work models for tele-autonomous systems, generation of accurate 3-D geometric/photometric models for various 3-D vision systems, and graphical models for realistic rendering of 3-D scenes via computer graphics.

Downward, James G.↗

Data for "Photoinduced Chemomimetic Biocatalysis for Enantioselective Intermolecular Radical Conjugate Addition"

Exploiting nature’s catalysts for non-natural transformations that are inaccessible to chemocatalysis is highly desirable but challenging. On the one hand, the widespread nicotinamide-dependent oxidoreductases have not been utilized for single-electron-transfer-induced bimolecular cross-couplings; on the other, the addition of catalytic asymmetric radical conjugate to terminal alkenes remains a challenge owing to strong racemic background reaction and unselective termination of prochiral radical species. Here we report a chemomimetic biocatalysitic approach for construction of alpha-carbonyl stereocentres via an unnatural intermolecular conjugate addition of N-(acyloxy)phthalimides-derived radicals with acceptor-substituted terminal alkenes, by combination of visible-light excitation and nicotinamide-dependent ketoreductases (KREDs). Based on protein crystal structure, we engineered KREDs via a semi-rational mutagenesis strategy to improve reaction outcomes with a small and high-quality variants library. Mechanistic investigations combining wet experiments, crystallographic studies and computational simulations demonstrate that the repurposed biocatalyst can suppress racemic background reaction and unselected side reactions, yielding enantioselectivity that is challenging to achieve by chemocatalysis.

Catalysis↗

Harnessing ferro-valleytricity in pentalayer rhombohedral graphene for memory and compute

Two-dimensional materials with multiple degrees of freedom, including spin, valleys, and orbitals, open up an exciting avenue for engineering multifunctional devices. Beyond spintronics, these degrees of freedom can lead to novel quantum effects such as valley-dependent Hall effects and orbital magnetism, which could revolutionize next-generation electronics. However, achieving independent control over valley polarization and orbital magnetism has been a challenge due to the need for large electric fields. A recent breakthrough involving pentalayer rhombohedral graphene has demonstrated the ability to individually manipulate anomalous Hall signals and orbital magnetic hysteresis, forming what is known as a valley-magnetic quartet. Here, we leverage the electrically tunable ferro-valleytricity of pentalayer rhombohedral graphene to develop nonvolatile memory and in-memory computation applications. We propose an architecture for a dense, scalable, and selector-less nonvolatile memory array that harnesses the electrically tunable ferro-valleytricity. In our designed array architecture, nondestructive read and write operations are conducted by sensing the valley state through two different pairs of terminals, allowing for independent optimization of read/write peripheral circuits. The power consumption of our PRG-based array is remarkably low, with only ∼6 nW required per write operation and ∼2.3 nW per read operation per cell. This consumption is orders of magnitude lower than that of the majority of state-of-the-art cryogenic memories. Additionally, we engineer in-memory computation by implementing majority logic operations within our proposed nonvolatile memory array without modifying the peripheral circuitry. In conclusion, our framework presents a promising pathway toward achieving ultra-dense cryogenic memory and in-memory computation capabilities.

2D materials↗

Atomistic Investigations of the Effects of Si/Al Ratio and Al Distribution on the Adsorption Selectivity of n -Alkanes in Brønsted-Acid Zeolites

The adsorption of n -alkanes onto Brønsted-acid sites is a key step in the catalytic cracking of alkanes. Employing configurational-bias Monte Carlo simulations, we have investigated how the ratio of equilibrium adsorption constants for central C-C bonds relative to terminal bonds of n -alkanes (i.e., the adsorption selectivity ratio) in Brønsted-acid zeolites is influenced by the Si/Al ratio and the Al distribution. A new computational approach was implemented, and the developed force field was validated by a comprehensive comparison between simulation results and experimental data for a number of Brønsted-acid zeolites. While the adsorption selectivity seems to be relatively insensitive to the Si/Al ratio, our results reveal that the Al distribution plays a crucial role in determining the adsorption selectivity. Changes in the Al distribution result in a change of as much as 2-fold in the adsorption selectivity ratio for n -hexane. The selectivity generally shows larger variations with respect to Al distribution in zeolites with a larger Si/Al ratio. The two factors identified by this work that substantially influence the selectivity ratio are the siting of Al atoms among T-sites and their spatial proximity, and an atomic-level understanding of each of these effects was achieved. The siting of Al atoms at more or less selective T-sites significantly influences the overall selectivity ratio, and Al atoms in close proximity can synergistically enhance the adsorption of central C-C bonds, leading to a higher selectivity ratio relative to isolated Al atoms. Finally, we anticipate that these results will have important implications for future large-scale computational screenings and the development of advanced synthesis approaches to target certain Al distributions in zeolites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solution Chemistry to Control Boron-Containing Monolayers on Silicon: Reactions of Boric Acid and 4-Fluorophenylboronic Acid with H- and Cl-terminated Si(100)

In this work, the reactions of boric acid and 4-fluorophenylboronic acid with H- and Cl-terminated Si(100) surfaces in solution were investigated. X-ray photoelectron spectroscopy (XPS) studies reveal that both molecules react preferentially with Cl–Si(100) and not with H–Si(100) at identical conditions. On Cl–Si(100), the reactions introduce boron onto the surface, forming a Si–O–B structure. The quantification of boron surface coverage demonstrates that the 4-fluorophenylboronic acid leads to ~2.8 times higher boron coverage compared to that of boric acid on Cl–Si(100). Consistent with these observations, density functional theory studies show that the reaction of boric acid and 4-fluorophenylboronic acid is more favorable with the Cl- versus H-terminated surface and that on Cl–Si(100) the reaction with 4-fluorophenylboronic acid is ~55.3 kJ/mol more thermodynamically favorable than the reaction with boric acid. The computational studies were also used to demonstrate the propensity of the overall approach to form high-coverage monolayers on these surfaces, with implications for selective-area boron-based monolayer doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mercury methylation by metabolically versatile and cosmopolitan marine bacteria

Microbes transform aqueous mercury (Hg) into methylmercury (MeHg), a potent neurotoxin that accumulates in terrestrial and marine food webs, with potential impacts on human health. This process requires the gene pair hgcAB, which encodes for proteins that actuate Hg methylation, and has been well described for anoxic environments. However, recent studies report potential MeHg formation in suboxic seawater, although the microorganisms involved remain poorly understood. In this study, we conducted large-scale multi-omic analyses to search for putative microbial Hg methylators along defined redox gradients in Saanich Inlet, British Columbia, a model natural ecosystem with previously measured Hg and MeHg concentration profiles. Analysis of gene expression profiles along the redoxcline identified several putative Hg methylating microbial groups, including Calditrichaeota, SAR324 and Marinimicrobia, with the last the most active based on hgc transcription levels. Marinimicrobia hgc genes were identified from multiple publicly available marine metagenomes, consistent with a potential key role in marine Hg methylation. Computational homology modelling predicts that Marinimicrobia HgcAB proteins contain the highly conserved amino acid sites and folding structures required for functional Hg methylation. Furthermore, a number of terminal oxidases from aerobic respiratory chains were associated with several putative novel Hg methylators. Our findings thus reveal potential novel marine Hg-methylating microorganisms with a greater oxygen tolerance and broader habitat range than previously recognized.

59 BASIC BIOLOGICAL SCIENCES↗

The allosteric mechanism of substrate-specific transport in SLC6 is mediated by a volumetric sensor

Neurotransmitter:sodium symporters (NSSs) in the SLC6 family terminate neurotransmission by coupling the thermodynamically favorable transport of ions to the thermodynamically unfavorable transport of neurotransmitter back into presynaptic neurons. Results from many structural, functional, and computational studies on LeuT, a bacterial NSS homolog, have provided critical insight into the mechanism of sodium-coupled transport, but the mechanism underlying substrate-specific transport rates is still not understood. We present a combination of molecular dynamics simulations, single-molecule fluorescence resonance energy transfer (smFRET) imaging, and measurements of Na + binding and substrate transport that reveals an allosteric substrate specificity mechanism. In this mechanism, residues F259 and I359 in the substrate binding pocket couple the binding of substrate to Na + release from the Na2 site by allosterically modulating the stability of a partially open, inward-facing state. We propose a model for transport selectivity in which residues F259 and I359 act as a volumetric sensor that inhibits the transport of bulky amino acids.

60 APPLIED LIFE SCIENCES↗

Scaling of atomic layer etching of SiO 2 in fluorocarbon plasmas: Transient etching and surface roughness

Fabricating sub-10 nm microelectronics places plasma processing precision at atomic dimensions. Atomic layer etching (ALE) is a cyclic plasma process used in semiconductor fabrication that has the potential to remove a single layer of atoms during each cycle. In self-limiting ideal ALE, a single monolayer of a material is consistently removed in each cycle, typically expressed as EPC (etch per cycle). In plasma ALE of dielectrics, such as SiO 2 and Si 3 N 4 , using fluorocarbon gas mixtures, etching proceeds through deposition of a thin polymer layer and the process is not strictly self-terminating. As a result, EPC is highly process dependent and particularly sensitive to the thickness of the polymer layer. In this paper, results are discussed from a computational investigation of the ALE of SiO 2 on flat surfaces and in short trenches using capacitively coupled plasmas consisting of a deposition step (fluorocarbon plasma) and an etch step (argon plasma). We found that ALE performance is a delicate balance between deposition of polymer during the first half cycle and etching (with polymer removal) during the second half cycle. In the absence of complete removal of the overlying polymer in each cycle, ALE may be transient as the polymer thickness grows with each cycle with a reduction in EPC until the thickness is too large to enable further etching. Small and statistical amounts of polymer left from a previous cycle can produce statistical variation in polymer thickness on the next cycle, which in turn can lead to a spatially dependent EPC and ALE roughness. Based on synergy between T i (sputtering time) and T p (passivation time), dielectric ALE can be described as having three modes: deposition, roughening surface (transitioning to etch-stop), and smooth surface with steady-state EPC.

Materials Science↗