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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

..delta..-Learning of High-Fidelity Electronic Structure Using Graph Neural Networks with Modified Node-Level Features

In this work, we present a ..delta..-learning approach for predicting the eigenvalues calculated with the hybrid functional HSE06 (..epsilon..nkHSE) for a set of metal and nitrogen doped graphene catalysts (MNCs) from Perdew-Burke-Ernzerhof (PBE) inputs. The model presented here incorporates electronic scalar features along with structural information in a graph neural network (GNN). In particular, the PBE eigenvalues for different bands and k-points and orbital-resolved projectors are combined with the applied potential as node-level features along with structural information within the Atomistic Line Graph Neural Network (ALIGNN) architecture. These features enable flexibility for systems with electrified interfaces, such as in electrocatalysts and achieves mean absolute error (MAE) of less than 0.1 eV. The machine learning model reported here achieves a strong generalization to left-out adsorbates (MAE = 0.074 eV) and leave-one-chemical-space-out (MAE = 0.08 eV) and completely left-out metals (MAE = 0.072 eV), confirming the robustness of the machine learning (ML) model in predicting ..epsilon..nkHSE.

36 MATERIALS SCIENCE↗
NASA NTRS1989

REDEX: The ranging equipment diagnostic expert system

REDEX, an advanced prototype expert system that diagnoses hardware failures in the Ranging Equipment (RE) at NASA's Ground Network tracking stations is described. REDEX will help the RE technician identify faulty circuit cards or modules that must be replaced, and thereby reduce troubleshooting time. It features a highly graphical user interface that uses color block diagrams and layout diagrams to illustrate the location of a fault. A semantic network knowledge representation technique was used to model the design structure of the RE. A catalog of generic troubleshooting rules was compiled to represent heuristics that are applied in diagnosing electronic equipment. Specific troubleshooting rules were identified to represent additional diagnostic knowledge that is unique to the RE. Over 50 generic and 250 specific troubleshooting rules have been derived. REDEX is implemented in Prolog on an IBM PC AT-compatible workstation. Block diagram graphics displays are color-coded to identify signals that have been monitored or inferred to have nominal values, signals that are out of tolerance, and circuit cards and functions that are diagnosed as faulty. A hypertext-like scheme is used to allow the user to easily navigate through the space of diagrams and tables. Over 50 graphic and tabular displays have been implemented. REDEX is currently being evaluated in a stand-alone mode using simulated RE fault scenarios. It will soon be interfaced to the RE and tested in an online environment. When completed and fielded, REDEX will be a concrete example of the application of expert systems technology to the problem of improving performance and reducing the lifecycle costs of operating NASA's communications networks in the 1990's.

Luczak, Edward C.↗
NASA NTRS1989

REDEX - The ranging equipment diagnostic expert system

REDEX, an advanced prototype expert system that diagnoses hardware failures in the Ranging Equipment (RE) at NASA's Ground Network tracking stations is described. REDEX will help the RE technician identify faulty circuit cards or modules that must be replaced, and thereby reduce troubleshooting time. It features a highly graphical user interface that uses color block diagrams and layout diagrams to illustrate the location of a fault. A semantic network knowledge representation technique was used to model the design structure of the RE. A catalog of generic troubleshooting rules was compiled to represent heuristics that are applied in diagnosing electronic equipment. Specific troubleshooting rules were identified to represent additional diagnostic knowledge that is unique to the RE. Over 50 generic and 250 specific troubleshooting rules have been derived. REDEX is implemented in Prolog on an IBM PC AT-compatible workstation. Block diagram graphics displays are color-coded to identify signals that have been monitored or inferred to have nominal values, signals that are out of tolerance, and circuit cards and functions that are diagnosed as faulty. A hypertext-like scheme is used to allow the user to easily navigate through the space of diagrams and tables. Over 50 graphic and tabular displays have been implemented. REDEX is currently being evaluated in a stand-alone mode using simulated RE fault scenarios. It will soon be interfaced to the RE and tested in an online environment. When completed and fielded, REDEX will be a concrete example of the application of expert systems technology to the problem of improving performance and reducing the lifecycle costs of operating NASA's communications networks in the 1990s.

Luczak, Edward C.↗
DOE OSTI2020

GNET2: an R package for constructing gene regulatory networks from transcriptomic data

Abstract Motivation The Gene Network Estimation Tool (GNET) is designed to build gene regulatory networks (GRNs) from transcriptomic gene expression data with a probabilistic graphical model. The data preprocessing, model construction and visualization modules of the original GNET software were developed on different programming platforms, which were inconvenient for users to deploy and use. Results Here, we present GNET2, an improved implementation of GNET as an integrated R package. GNET2 provides more flexibility for parameter initialization and regulatory module construction based on the core iterative modeling process of the original algorithm. The data exchange interface of GNET2 is handled within an R session automatically. Given the growing demand for regulatory network reconstruction from transcriptomic data, GNET2 offers a convenient option for GRN inference on large datasets. Availability and implementation The source code of GNET2 is available at https://github.com/jianlin-cheng/GNET2. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1982

NASA Deep Space Network operating control

The primary function of the Deep Space Network (DSN) is to provide effective and reliable tracking and data acquisition for planetary and interplanetary space flight missions. This involves providing data to flight project mission operations, accepting commands from mission operations and transmitting the commands to stations and spacecraft, and providing a record of telemetry and command data to mission operations. Also included are network performance monitoring, the generation of predictions for antenna pointing and signal acquisition, network scheduling, and network validation tests. Descriptions are given of the three facilities and six systems of the DSN. Also described are interfaces, automation and standardized procedures, and discrepancy reporting. It is pointed out that the greatest challenge facing the DSN is the implementation of NASA's Network Consolidation Program, which is scheduled to be completed in 1986. The objectives of this program are enumerated.

Weisman, W. D.↗
DOE OSTI2023

A dataset of cyber-induced mechanical faults on buildings with network and buildings data

We have collected data of cyber-induced mechanical faults on buildings using a simulation platform. A DOE reference building model was used for running the simulation under a Rogue device attack and collected the network data as well as the physical buildings data to better understand the impacts of cyber attacks on the building and help identify the source of the mechanical fault with the network data. Alfalfa is the tool used for simulating the DOE reference buildings and acts as an interface to the model for querying the status and providing input externally. The Building Automation System (BAS) is the centralized controller providing control commands to other BACnet devices on the network based on the building status received from Alfalfa. The BACnet devices like damper will listen for the control commands from BAS on the BACnet network and implement it. The attacker is the malicious actor on the network creating disruptions by placing cyber-attacks.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Proton dynamics in water confined at the interface of the graphene–MXene heterostructure

Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here, we use ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the graphene-Ti 3 C 2 O 2 heterostructure. We find that in comparison with the similar interface of water confined between Ti 3 C 2 O 2 layers, the proton redox rate in the dissimilar interface of graphene-Ti 3 C 2 O 2 is much higher, owing to the very different interfacial structure as well as the interfacial electric field induced by an electron transfer in the latter. Water molecules in the dissimilar interface of the graphene-Ti 3 C 2 O 2 heterostructure form a denser hydrogen-bond network with a preferred orientation of water molecules, leading to an increase in proton mobility with proton concentration in the graphene-Ti 3 C 2 O 2 interface. As the proton concentration further increases, proton mobility decreases due to increasingly more frequent surface redox events that slow down proton mobility due to binding with surface O atoms. Our work provides important insights into how the dissimilar interface and their associated interfacial structure and properties impact proton transfer and redox in the confined space.

2D materials↗
NASA NTRS1986

An evaluation of the documented requirements of the SSP UIL and a review of commercial software packages for the development and testing of UIL prototypes

A review was conducted of software packages currently on the market which might be integrated with the interface language and aid in reaching the objectives of customization, standardization, transparency, reliability, maintainability, language substitutions, expandability, portability, and flexibility. Recommendations are given for best choices in hardware and software acquisition for inhouse testing of these possible integrations. Software acquisition in the line of tools to aid expert-system development and/or novice program development, artificial intelligent voice technology and touch screen or joystick or mouse utilization as well as networking were recommended. Other recommendations concerned using the language Ada for the user interface language shell because of its high level of standardization, structure, and ability to accept and execute programs written in other programming languages, its DOD ownership and control, and keeping the user interface language simple so that multiples of users will find the commercialization of space within their realm of possibility which is, after all, the purpose of the Space Station.

Gill, Esther Naomi↗
DOE OSTI2026

The Role of Cooperative Interactions Among Surfaces, Solvents, and Reactive Intermediates on Catalysis at Liquid–Solid Interfaces (Final Report DE-SC0020224)

This project established quantitative links between inner‑sphere chemistry (active metal identity, coordination, and zeolite topology) and outer‑sphere organization (solvent identity, hydrogen‑bond networks, and pore condensation) that govern rates, activation barriers, and selectivities for alkene epoxidation and epoxide ring‑opening at solid–liquid and quasi‑liquid–solid interfaces. We deconvoluted contributions from covalent interactions at active sites and noncovalent, solvent‑mediated interactions within pores by pairing well‑defined metal substituted zeolites with controlled solvent environments. We then mapped those contributions onto measurable kinetics (ΔH‡, ΔS‡), adsorption thermodynamics (ITC), and in situ spectroscopy. The transferrable outcomes include a set of design rules that include the following understandings. First, tune silanol ((SiOH)x) density and pore topology to organize solvent networks that selectively stabilize transition states. Second, exploit activity‑coefficient‑normalized rates and adsorption– barrier correlations to diagnose when solvent reorganization rather than surface chemistry limits performance. Third, use partial pore condensation (e.g., acetonitrile, water but also generalizable to other solvents) to elicit liquid‑like stabilization effects even in nominally vapor‑phase reactors. Collectively, these results provide strategies to increase epoxidation rates, improve oxidant utilization (i.e., selectivities), and steer regioselectivity in zeolite‑based catalytic processes relevant to sustainable oxidation chemistry. These outcomes should be transferable to other classes of reactions that proceed in microporous materials and under confinement provided by organized solvents (e.g., electrochemical double layers).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Network Extender for MIL-STD-1553 Bus

An extender system for MIL-STD-1553 buses transparently couples bus components at multiple developer sites. The bus network extender is a relatively inexpensive system that minimizes the time and cost of integration of avionic systems by providing a convenient mechanism for early testing without the need to transport the usual test equipment and personnel to an integration facility. This bus network extender can thus alleviate overloading of the test facility while enabling the detection of interface problems that can occur during the integration of avionic systems. With this bus extender in place, developers can correct and adjust their own hardware and software before products leave a development site. Currently resident at Johnson Space Center, the bus network extender is used to test the functionality of equipment that, although remotely located, is connected through a MILSTD- 1553 bus. Inasmuch as the standard bus protocol for avionic equipment is that of MIL-STD-1553, companies that supply MIL-STD-1553-compliant equipment to government or industry and that need long-distance communication support might benefit from this network bus extender

Marcus, Julius↗
DOE OSTI2025

Interplay of surface energy and rheology in biopolymer soil enhancement

Biopolymers such as xanthan gum (XG) and locust bean gum (LBG) hold great potential as eco-friendly alternative soil binders. In this work, we investigated the impact of XG/LBG mixtures on the unconfined compressive strength (UCS) of sand. The high strength of dry biopolymer/sand arises from the cohesion between solid polymer films and sand particles which supported by work of adhesion calculation and soil mechanics measurement. LBG exhibits much lower sand reinforcement efficacy because polymers unevenly distributed within sand matrix. The formation of a core-shell structure in LBG/sand is an interplay of surface free energy and viscoelastic properties of polymer solutions. This structure is altered when LBG mixed with XG at varying ratios as those physical properties changed due to the complexity of polymer chains association. By probing these factors, we aim to elucidate the role of surface energies and polymer physics in governing the strength of the sand/polymer network, thereby contributing to a more comprehensive understanding polymer-sand interface. The low strength of gels (G’ ∼10Pa) cannot solely account for the increased UCS of wet sand over 10 kPa. Instead, the high strength of biopolymer/sand is more likely derived from the granular particles with biopolymers as solid glue.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Surface-Initiated Atom Transfer Radical Polymerization Using Hydrogel Reactors

Atom transfer radical polymerization (ATRP) is a controlled radical polymerization method that enables the synthesis of tailored polymeric materials with low dispersity, highlighting its immense potential for green fabrication of advanced materials. However, its broader implementation is limited by challenges in product isolation, maintaining catalyst activity, and mitigating atmospheric sensitivity arising from oxygen-sensitive metal catalysts. Here, gelatin hydrogels (GHs) are introduced as a soft “reactor” matrix for interfacial ATRP, operating with minimal metal-catalyst loading while exhibiting possibly an organoreductive behavior. This strategy leverages activator regeneration via electron transfer through a ligand–metal charge-transfer (LMCT) mechanism to reduce oxidized metal catalysts within the GH network. Polymerization is evaluated by growing polymer brushes at an active interface formed between GHs swollen in monomer solution and an initiating surface, and sequential growth experiments confirmed that GH-mediated ATRP preserves living character. Under UV illumination, LMCT is activated, producing polymers both at the desired interface and within the GH bulk. UV–Vis spectroscopy revealed active reduction of Cu(II) to Cu(I) along with concentration-dependent complex formation, indicating dynamic coordination chemistry within the hydrogel. The redox-active arginine- and glutamic acid-rich gelatin backbone coordinates and reduces the metal center, enabling ATRP at ppm-level catalyst concentrations. While polymerization proceeds in GH-Cu(II) reactors, adding external mobile ligands to the GH results in longer polymer brushes. Here, the results reported here are exploratory. More experiments are needed to characterize polymer brush growth in GHs and compare it to conventional surface-initiated polymerization in solution.

Absorption↗
DOE OSTI2024

Controlling interactions between high-frequency phonons and single quantum systems using phononic crystals

The ability to control phonons in solids is key in many fields of quantum science, ranging from quantum information processing to sensing. Phonons often act as a source of noise and decoherence when solid-state quantum systems interact with the phonon bath of their host matrix. In this study, we demonstrate the ability to control the phononic local density of states of the host matrix using phononic crystals and measure its positive impact on single quantum systems. We design and fabricate diamond phononic crystals with features down to around 20 nm, resulting in a high-frequency complete phononic bandgap from 50 to 70 GHz. The engineered local density of states is probed using single silicon-vacancy colour centres embedded in the phononic crystals. We observe an 18-fold reduction in the phonon-induced orbital relaxation rate of the emitters compared to bulk, thereby demonstrating that the phononic crystal suppresses spontaneous single-phonon processes. Furthermore, we show that our approach can efficiently suppress single-phonon-emitter interactions up to 20 K, allowing the investigation of multi-phonon processes in the emitters. Our results represent an important step towards the realization of efficient phonon-emitter interfaces that can be used for quantum acoustodynamics and quantum phononic networks.

quantum information↗
DOE OSTI2025

On the scale of heterogeneity in composite electrodes of batteries

An electrode in cylindrical or pouch cell batteries contains millions of active particles embedded in a conductive network. Battery performance, such as voltage, capacity, and cyclic efficiency, is a collective response of the particle network. We use optical microscopy to measure the local, heterogeneous state of charge of individual particles upon charging and discharging. The optical reflectivity is proportional to Li composition in the ternary oxide LiNi x Mn y Co z O 2 (NMC) cathode. Through clustering analysis, we determine the scale of heterogeneity where a representative volume in the composite electrode contains 100 to 1,000 particles. The heterogeneous activity in the particle network can be described by Weibull defect population at the particle interface with the conductive matrix.

batteries↗
DOE OSTI2020

Unusual zwitterionic catalytic site of SARS–CoV-2 main protease revealed by neutron crystallography

The main protease (3CL M pro ) from SARS–CoV-2, the etiological agent of COVID-19, is an essential enzyme for viral replication. 3CL M pro possesses an unusual catalytic dyad composed of Cys 145 and His 41 residues. A critical question in the field has been what the protonation states of the ionizable residues in the substrate-binding active-site cavity are; resolving this point would help understand the catalytic details of the enzyme and inform rational drug development against this pernicious virus. Here, we present the room-temperature neutron structure of 3CL M pro , which allowed direct determination of hydrogen atom positions and, hence, protonation states in the protease. We observe that the catalytic site natively adopts a zwitterionic reactive form in which Cys 145 is in the negatively charged thiolate state and His 41 is doubly protonated and positively charged, instead of the neutral unreactive state usually envisaged. The neutron structure also identified the protonation states, and thus electrical charges, of all other amino acid residues and revealed intricate hydrogen-bonding networks in the active-site cavity and at the dimer interface. The fine atomic details present in this structure were made possible by the unique scattering properties of the neutron, which is an ideal probe for locating hydrogen positions and experimentally determining protonation states at near-physiological temperature. Our observations provide critical information for structure-assisted and computational drug design, allowing precise tailoring of inhibitors to the enzyme's electrostatic environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural basis for antibody recognition of the proximal MUC16 ectodomain

Mucin 16 (MUC16) overexpression is linked with cancer progression, metastasis, and therapy resistance in high grade serous ovarian cancer and other malignancies. The cleavage of MUC16 forms independent bimodular fragments, the shed tandem repeat sequence which circulates as a protein bearing the ovarian cancer biomarker (CA125) and a proximal membrane-bound component which is critical in MUC16 oncogenic behavior. A humanized, high affinity antibody targeting the proximal ectodomain represents a potential therapeutic agent against MUC16 with lower antigenic potential and restricted human tissue expression. Here, we demonstrate the potential therapeutic versatility of the humanized antibody as a monoclonal antibody, antibody drug conjugate, and chimeric antigen receptor. We report the crystal structures of 4H11-scFv, derived from an antibody specifically targeting the MUC16 C-terminal region, alone and in complex with a 26-amino acid MUC16 segment resolved at 2.36 Å and 2.47 Å resolution, respectively. The scFv forms a robust interaction with an epitope consisting of two consecutive β-turns and a β-hairpin stabilized by 2 hydrogen bonds. The V H -V L interface within the 4H11-scFv is stabilized through an intricate network of 11 hydrogen bonds and a cation-π interaction. Together, our studies offer insight into antibody-MUC16 ectodomain interaction and advance our ability to design agents with potentially improved therapeutic properties over anti-CA125 moiety antibodies.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1987

Design of an MSAT-X mobile transceiver and related base and gateway stations

This paper summarizes the results of a design study of the mobile transceiver, base station, and gateway station for NASA's proposed Mobile Satellite Experiment (MSAT-X). Major ground segment system design issues such as frequency stability control, modulation method, linear predictive coding vocoder algorithm, and error control technique are addressed. The modular and flexible transceiver design is described in detail, including the core, RF/IF, modem, vocoder, forward error correction codec, amplitude-companded single sideband, and input/output modules, as well as the flexible interface. Designs for a three-carrier base station and a 10-carrier gateway station are also discussed, including the interface with the controllers and with the public-switched telephone networks at the gateway station. Functional specifications are given for the transceiver, the base station, and the gateway station.

Fang, Russell J. F.↗