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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 1,045 records · Page 58

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NASA NTRS1991

X ray microscope assembly and alignment support and advanced x ray microscope design and analysis

Considerable efforts have been devoted recently to the design, analysis, fabrication, and testing of spherical Schwarzschild microscopes for soft x ray application in microscopy and projection lithography. The spherical Schwarzschild microscope consists of two concentric spherical mirrors configured such that the third order spherical aberration and coma are zero. Since multilayers are used on the mirror substrates for x ray applications, it is desirable to have only two reflecting surfaces in a microscope. In order to reduce microscope aberrations and increase the field of view, generalized mirror surface profiles have been considered in this investigation. Based on incoherent and sine wave modulation transfer function (MTF) calculations, the object plane resolution of a microscope has been analyzed as a function of the object height and numerical aperture (NA) of the primary for several spherical Schwarzschild, conic, and aspherical head reflecting two mirror microscope configurations.

Shealy, David L.↗

NASA NTRS1995

Functional Testing of the Space Station Plasma Contactor

A plasma contactor system has been baselined for the International Space Station Alpha (ISSA) to control the electrical potentials of surfaces to eliminate/mitigate damaging interactions with the space environment. The system represents a dual-use technology which is a direct outgrowth of the NASA electric propulsion program and, in particular, the technology development effort on ion thruster systems. The plasma contactor subsystems include a hollow cathode assembly, a power electronics unit, and an expellant management unit. Under a pre-flight development program these subsystems are being developed to the level of maturity appropriate for transfer to U.S. industry for final development. Development efforts for the hollow cathode assembly include design selection and refinement, validating its required lifetime, and quantifying the cathode performance and interface specifications. To date, cathode components have demonstrated over 10,000 hours lifetime, and a hollow cathode assembly has demonstrated over 3,000 ignitions. Additionally, preliminary integration testing of a hollow cathode assembly with a breadboard power electronics unit has been completed. This paper discusses test results and the development status of the plasma contactor subsystems for ISSA, and in particular, the hollow cathode assembly.

Patterson, Michael J.↗

DOE OSTI2018

Defining the Specificity of Carbohydrate–Protein Interactions by Quantifying Functional Group Contributions

Protein–carbohydrate interactions are significant in a wide range of biological processes, disruption of which has been implicated in many different diseases. The capability of glycan-binding proteins (GBPs) to specifically bind to the corresponding glycans allows GBPs to be utilized in glycan biomarker detection or conversely to serve as targets for therapeutic intervention. However, understanding the structural origins of GBP specificity has proven to be challenging due to their typically low binding affinities (mM) and their potential to display broad or complex specificities. Here we perform molecular dynamics (MD) simulations and post-MD energy analyses with the Poisson–Boltzmann and generalized Born solvent models (MM-PB/GBSA) of the Erythrina cristagalli lectin (ECL) with its known ligands, and with new cocrystal structures reported herein. While each MM-PB/GBSA parametrization resulted in different estimates of the desolvation free energy, general trends emerged that permit us to define GBP binding preferences in terms of ligand substructure specificity. Additionally, we have further decomposed the theoretical interaction energies into contributions made between chemically relevant functional groups. Based on these contributions, the functional groups in each ligand can be assembled into a pharmacophore comprised of groups that are either critical for binding, or enhance binding, or are noninteracting. It is revealed that the pharmacophore for ECL consists of the galactopyranose (Gal) ring atoms along with C6 and the O3 and O4 hydroxyl groups. This approach provides a convenient method for identifying and quantifying the glycan pharmacophore and provides a novel method for interpreting glycan specificity that is independent of residue-level glycan nomenclature. As a result, a pharmacophore approach to defining specificity is readily transferable to molecular design software and, therefore, may be particularly useful in designing therapeutics (glycomimetics) that target GBPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Kinetic Isotope Effect in the Radical Step-Growth Termination of On-Surface Synthesized Graphene Nanoribbons

Bottom-up on-surface synthesis has emerged as a versatile tool to access and finely tune the electronic structure of nanographenes. The controlled generation of reactive intermediates catalyzed and stabilized by a supporting substrate has enabled the design, assembly, and characterization of a wide range of exotic tailor-made quantum materials. Even under these tightly controlled conditions, the growth of extended structures remains limited by termination processes and undesired side reactions. Here, we identify an H atom transfer as one principal contributor to the radical step growth termination that limits the on-surface growth of N = 7 armchair graphene nanoribbons (7-AGNRs) on Au(111) surfaces. Analysis of 7-AGNR lengths grown from protiated and deuterated molecular precursors reveals a primary kinetic isotope effect of KIE ∼ 1.4. First-principles density functional theory calculations suggest that a concerted H atom transfer mechanism that involves the breaking of a C–H/D bond in the transition state is associated with radical chain termination.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2016

Approximation of Engine Casing Temperature Constraints for Casing Mounted Electronics

The performance of propulsion engine systems is sensitive to weight and volume considerations. This can severely constrain the configuration and complexity of the control system hardware. Distributed Engine Control technology is a response to these concerns by providing more flexibility in designing the control system, and by extension, more functionality leading to higher performing engine systems. Consequently, there can be a weight benefit to mounting modular electronic hardware on the engine core casing in a high temperature environment. This paper attempts to quantify the in-flight temperature constraints for engine casing mounted electronics. In addition, an attempt is made at studying heat soak back effects. The Commercial Modular Aero Propulsion System Simulation 40k (C-MAPSS40k) software is leveraged with real flight data as the inputs to the simulation. A two-dimensional (2-D) heat transfer model is integrated with the engine simulation to approximate the temperature along the length of the engine casing. This modification to the existing C-MAPSS40k software will provide tools and methodologies to develop a better understanding of the requirements for the embedded electronics hardware in future engine systems. Results of the simulations are presented and their implications on temperature constraints for engine casing mounted electronics is discussed.

Engine↗

NASA NTRS2017

Approximation of Engine Casing Temperature Constraints for Casing Mounted Electronics

Engine↗

NASA NTRS2019

Temperature Stability in the Sub-milliHertz Band With Lisa Pathfinder

LISA Pathfinder (LPF) was a technology pioneering mission designed to test key technologies required for gravitational wave detection in space. In the low frequency regime (milliHertz and below), where space-based gravitational wave observatories will operate, temperature fluctuations play a crucial role since they can couple into the interferometric measurement and the test masses’ free-fall accuracy in many ways. A dedicated temperature measurement subsystem, with noise levels in 10 μKHz −1/2 down to 1 mHz was part of the diagnostics unit onboard LPF. In this paper we report on the temperature measurements throughout mission operations, characterize the thermal environment, estimate transfer functions between different locations, and report temperature stability (and its time evolution) at frequencies as low as 10 μHz, where typically values around 1KHz −1/2 were measured.

gravitational waves↗

NASA NTRS2010

Modeling Of Metabolic Heat Regenerated Temperature Swing Adsorption (MTSA) Subassembly For Prototype Design

This paper describes modeling methods for the three core components of a Metabolic heat regenerated Temperature Swing Adsorption (MTSA) subassembly: a sorbent bed, a sublimation (cooling) heat exchanger (SHX), and a condensing icing (warming) heat exchanger (CIHX). The primary function of the MTSA, removing carbon dioxide from a space suit Portable Life Support System (PLSS) ventilation loop, is performed via the sorbent bed. The CIHX is used to heat the sorbent bed for desorption and to remove moisture from the ventilation loop while the SHX is alternately employed to cool the sorbent bed via sublimation of a spray of water at low pressure to prepare the reconditioned bed for the next cycle. This paper describes subsystem heat a mass transfer modeling methodologies relevant to the description of the MTSA subassembly in Thermal Desktop and SINDA/FLUINT. Several areas of particular modeling interest are discussed. In the sorbent bed, capture of the translating carbon dioxide (CO2) front and associated local energy and mass balance in both adsorbing and desorbing modes is covered. The CIHX poses particular challenges for modeling in SINDA/FLUINT as accounting for solids states in fluid submodels are not a native capability. Methods for capturing phase change and latent heat of ice as well as the transport properties across a layer of low density accreted frost are developed. This extended modeling capacity is applicable to temperatures greater than 258 K. To extend applicability to the minimum device temperature of 235 K, a method for a mapped transformation of temperatures from below the limit temperatures to some value above is given along with descriptions for associated material property transformations and the resulting impacts to total heat and mass transfer. Similar considerations are given for the SHX along with functional relationships for areal sublimation rates as limited by flow mechanics in t1he outlet duct.

Bower, Chad E.↗

DOE OSTI2023

Synergistic double-atom catalysts of metal-boron anchored on g-C 2 N for electrochemical nitrogen reduction: Mechanistic insight and catalyst screening

The rational design of a novel catalytic center with a sound basis remains both challenging and rewarding for the electrochemical reduction of N 2 (eNRR), which has provided a feasible route for achieving clean and sustainable NH 3 production under ambient conditions. Herein, using density functional theory calculations, we demonstrate that hybrid metal (M)-boron (B) double-atom catalysts (DACs) embedded in g-C 2 N substrate (M-B@C 2 N, M = 3d, 4d and 5d transition metals) can achieve both high catalytic activity and high selectivity in eNRR. The proposed M-B@C 2 N DACs have exhibited impressive feasibility and stability thanks to the resilient and robust C 2 N substrate with abundant pyridinic N atoms distributed among right-sized pore structures. Our results reveal that like the metal center, the embedded B atom can actively involve in Ntriple bondN bond activation via π*-backdonation mechanism concomitant with the substantial charge transfer to adsorbed *N 2 , leading to sizable Nsingle bondN bond elongation. Accordingly, both adsorption energy and Nsingle bondN bond length of *N 2 can be employed as catalytic descriptors for predicting eNRR activity in terms of the limiting potentials (UL). Using high-throughput screening method, we found that six M-B@C 2 N candidates have stood out as the outstanding electrocatalysts for driving eNRR, namely, M = Ti (U L = 0 V), Mo (U L = 0 V), Nb (U L = -0.04 V), W (U L = -0.23 V), Zr (U L = -0.26 V), V (U L = -0.28 V). The underlying origin is attributed to the balanced and constrained N-affinity of M-B dual site working in synergy, which can thus be used as one important guide of catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions

We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the niobium-tantalum-vanadium (Nb-Ta-V) chemical space. We start by training the GNN model only on DFT data that describes refractory binary alloys niobium-tantalum (Nb-Ta), niobium-vanadium (Nb-V), and tantalum-vanadium (Ta-V) to predict formation enthalpy and root mean squared displacement. Once trained, the GNN predictions are tested on DFT data describing refractory ternary alloys Nb-Ta-V. While, unsurprisingly, direct transferability from binary to ternary is not sufficiently accurate, augmenting the training with only 1% of the available ternary data (uniformly distributed across the entire range of chemical compositions) improves significantly the quality of the GNN predictions. For comparison, we assess the transferability in the opposite direction by training GNN models on ternary Nb-Ta-V data and making predictions on binaries Nb-Ta, Nb-V, and Ta-V, which exhibits notably higher predictive errors. The proposed methodology, which favors transferability from lower-component to higher-component alloys, offers an efficient path towards avoiding the curse of dimensionality incurred when collecting DFT data for discovery and design of multi-component disordered alloys.

Density functional theory calculations↗

DOE OSTI2026

Diameter-dependent multiple proton jumps dictate hydronium and hydroxide transport in carbon nanotubes

Nanofluidic channels impose extreme confinement on water, giving rise to unusual transport phenomena of the liquid. However, how the transport of hydroxide and hydronium ions is influenced by such confinement is still not fully understood. This study employs machine learning-accelerated simulations, based on the SCAN density functional, to investigate proton transfer dynamics in CNTs of varying diameters (0.8 nm to 2.8 nm). The extreme confinement of water inside a 0.8 nm CNT not only enhances the probability of multiple consecutive proton jumps, but also reverses the relative diffusion coefficient of hydronium and hydroxide ions in bulk water. In CNTs with diameters larger than 0.8 nm, hydronium diffuses slightly faster than in bulk water, whereas hydroxide diffusion slows because of its localization near CNT walls, hindering multiple proton jumps. This work highlights the significant impact of nanoscale confinement on proton transfer dynamics, with implications for designing nanoscale systems with controlled proton transport.

Chemistry↗

NASA NTRS1979

Spacecraft automated operations

Trends in automation of planetary spacecraft are examined using data from missions as far back as Mariner '67 and up to the highly sophisticated Galileo. Nine design considerations which influence the degree of automation such as protection against catastrophic failures, highly repetitive functions, loss of spacecraft communications, and the need for near-real-time adaptivity are discussed. Rapid growth of automation is shown in terms of on-board hardware by plots of number of processors on board, the average speed of processors, and total core memory. The number of commands transmitted from the ground has grown to 5 million bits in Voyager, so that increases in mission complexity have increased both in spacecraft automation and ground operations. Achieving greater automation by transferring ground operations to the spacecraft with the current means of controlling missions, are considered noting proposed changes. For the future, improved computer technology, more microprocessors and increased core storage will be used, and the number of automated functions and their complexity will grow. It is concluded that using the growing computational capability of spacecraft will achieve more autonomy thus reversing the trend of increased mission complexity and cost.

Bird, T. H.↗

NASA NTRS1984

Spacecraft system study: A study to define the impact of laser communication systems on their host spacecraft

The mutual influence of a laser communication system and its host spacecraft and the degree to which the mutual influence limited acquisition, tracking and pointing processes were investigated. A laser klink between a low earth orbiting (LEO) satellite and a geosynchronous earth orbiting (GEO) satellite was used as a baseline. The laser link between satellites was a generic channel transferring 500 Mbps data from the LEO to GEO using the GaAlAs laser as the laser light source. Major aspects of pointing and tracking with a satelliteborne optical system were evaluated including: (1) orbital aspects such as spacecraft relative motions, point ahead, and Sun snd Moon optical noise; (2) burst errors introduced by the electronic and optical noise levels; (3) servo system design and configurations, and the noise sources such as, sensor noise, base motion disturbances, gimbal friction torque noise; (4) an evaluation of the tracking and beacon link and the type of sensors used; (5) the function of the acquisition procedure and an evaluation of the sensors employed; and (6) an estimate of the size, weight and power needed for the satellite system.

Source record↗

NASA NTRS2016

Development of a Refined Space Vehicle Rollout Forcing Function

For several decades, American manned spaceflight vehicles and the associated launch platforms have been transported from final assembly to the launch pad via a pre-launch phase called rollout. The rollout environment is rich with forced harmonics and higher order effects can be used for extracting structural dynamics information. To enable this utilization, processing tools are needed to move from measured and analytical data to dynamic metrics such as transfer functions, mode shapes, modal frequencies, and damping. This paper covers the range of systems and tests that are available to estimate rollout forcing functions for the Space Launch System (SLS). The specific information covered in this paper includes: the different definitions of rollout forcing functions; the operational and developmental data sets that are available; the suite of analytical processes that are currently in-place or in-development; and the plans and future work underway to solve two immediate problems related to rollout forcing functions. Problem 1 involves estimating enforced accelerations to drive finite element models for developing design requirements for the SLS class of launch vehicles. Problem 2 involves processing rollout measured data in near real time to understand structural dynamics properties of a specific vehicle and the class to which it belongs.

James, George↗

DOE OSTI2020

An Overview of the Circular Economy Lifecycle Assessment and VIsualization (CELAVI) Framework

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. This presentation will review and contrast nine current impact assessment methods and describe their granularity, scope, data requirements, and capabilities within the context of identifying regional and sectoral transfers of impacts that could result from transitioning to a circular economy for energy systems. The review of current approaches highlights the need for a new hybrid circularity assessment framework that leverages multiple methods. We describe one such approach: the Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework. CELAVI uses system dynamics to model material flows for multiple circular economy pathways, network theory to track the spatial and sectoral flow of functional units across a graph, and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable enough to accommodate multiple energy materials and multiple energy technologies. CELAVI's hybridization of multiple existing methods yields additional capabilities, which may help answer questions about how flows between the technosphere and ecosphere may evolve if the circularity of energy systems is modified.

circular economy↗

DOE OSTI2026

First-Principles Insights into Proton-Coupled Electron Transfer versus Hydrogen Evolution Reaction Selectivity from a Base-Appended Cobaltocene Mediator

Performing selective proton-coupled electron transfer (PCET) to substrates such as N 2 , CO 2 , and unsaturated organic molecules under electrochemical conditions requires the suppression of the competing hydrogen evolution reaction (HER). To address this challenge, our laboratory previously demonstrated a PCET mediator strategy using a dimethylaniline-appended cobaltocene complex, [(CpCoCp NMe2 )H] + , which performs selective reductive chemistry while suppressing the HER. However, the origin of the suppressed, yet still observable, HER has not been thoroughly established. In this work, we perform density functional theory (DFT) calculations to elucidate the HER mechanism involving this redox mediator and to provide atomistic insights into the bifurcation between the PCET and HER pathways. We find that protonation of the aniline moiety to form [CpCoCp NMe2H ] + is more favorable, both kinetically and thermodynamically, than formation of the ring-protonated species [(CpCo(Cp-H) NMe2 )] + . Furthermore, PCET to acetophenone is energetically more favorable via [CpCoCp NMe2H ] + than via [(CpCo(Cp-H) NMe2 )] +1/0 . In contrast, the most favorable HER pathway involves the ring-protonated Co(I) species. These results offer mechanistic insights into HER versus PCET bifurcation and establish guiding principles for designing PCET mediators for selective electroreductive transformations.

evolution reactions↗

NASA NTRS1981

Preliminary feasibility analysis of a pressure modulator radiometer for remote sensing of tropospheric constituents

A pressure modulator radiometer operated in a nadir viewing mode from the top of a midlatitude summer model of the atmosphere was theoretically studied for monitoring the mean volumetric mixing ratio of carbon monoxide in the troposphere. The mechanical characteristics of the instrument on the Nimbus 7 stratospheric and mesospheric sounder experiment are assumed and CO is assumed to be the only infrared active constituent. A line by line radiative transfer computer program is used to simulate the upwelling radiation reaching the top of the atmosphere. The performance of the instrument is examined as a function of the mean pressure in and the length of the instrument gas correlation cell. Instrument sensitivity is described in terms of signal to noise ratio for a 10 percent change in CO mixing ratio. Sensitivity to mixing ratio changes is also studied. It is concluded that tropospheric monitoring requires a pressure modulator drive having a larger swept volume and producing higher compression ratios at higher mean cell pressures than the Nimbus 7 design.

Orr, H. D., III↗

NASA NTRS1993

Experience, lessons learned and methodology in the design of space systems to accommodate total dose and SEU effects

We now have considerable experience with successfully designing science systems to function properly, even during and after exposure to ionizing radiation approaching one Megarad, and during large solar particle events with substantial high Z fluxes such as the events that happened in August, 1972 and in the fall of 1989. Nevertheless, with changing device dimensions and properties, newer technologies and new applications, new problems arise. Some recent basic research has shed light on these problems and pointed the way to better diagnostic tests. In the case of single event upsets, clearly one cannot always accurately predict upset probabilities simply by knowing the quiescent Linear Energy Transfer (LET) threshold and the asymptotic cross-section of the device.

Trainor, James H.↗