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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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NASA NTRS1985

Flight test experience and controlled impact of a large, four-engine remotely piloted airplane

A controlled impact demonstration (CID) program using a large, four engine, remotely piloted transport airplane was conducted. Closed loop primary flight control was performed from a ground based cockpit and digital computer in conjunction with an up/down telemetry link. Uplink commands were received aboard the airplane and transferred through uplink interface systems to a highly modified Bendix PB-20D autopilot. Both proportional and discrete commands were generated by the ground pilot. Prior to flight tests, extensive simulation was conducted during the development of ground based digital control laws. The control laws included primary control, secondary control, and racetrack and final approach guidance. Extensive ground checks were performed on all remotely piloted systems. However, manned flight tests were the primary method of verification and validation of control law concepts developed from simulation. The design development, and flight testing of control laws and the systems required to accomplish the remotely piloted mission are discussed.

Kempel, R. W.↗

NASA NTRS1988

Flight test experience and controlled impact of a remotely piloted jet transport aircraft

The Dryden Flight Research Center Facility of NASA Ames Research Center (Ames-Dryden) and the FAA conducted the controlled impact demonstration (CID) program using a large, four-engine, remotely piloted jet transport airplane. Closed-loop primary flight was controlled through the existing onboard PB-20D autopilot which had been modified for the CID program. Uplink commands were sent from a ground-based cockpit and digital computer in conjunction with an up-down telemetry link. These uplink commands were received aboard the airplane and transferred through uplink interface systems to the modified PB-20D autopilot. Both proportional and discrete commands were produced by the ground system. Prior to flight tests, extensive simulation was conducted during the development of ground-based digital control laws. The control laws included primary control, secondary control, and racetrack and final approach guidance. Extensive ground checks were performed on all remotely piloted systems; however, piloted flight tests were the primary method and validation of control law concepts developed from simulation. The design, development, and flight testing of control laws and systems required to accomplish the remotely piloted mission are discussed.

Horton, Timothy W.↗

NASA NTRS2004

Liquid-Crystal Thermosets, a New Generation of High-Performance Liquid-Crystal Polymers

One of the major challenges for NASA's next-generation reusable-launch-vehicle (RLV) program is the design of a cryogenic lightweight composite fuel tank. Potential matrix resin systems need to exhibit a low coefficient of thermal expansion (CTE), good mechanical strength, and excellent barrier properties at cryogenic temperatures under load. In addition, the resin system needs to be processable by a variety of non-autoclavable techniques, such as vacuum-bag curing, resin-transfer molding (RTM), vacuum-assisted resin-transfer molding (VaRTM), resin-film infusion (RFI), pultrusion, and advanced tow placement (ATP). To meet these requirements, the Advanced Materials and Processing Branch (AMPB) at NASA Langley Research Center developed a new family of wholly aromatic liquid-crystal oligomers that can be processed and thermally cross-linked while maintaining their liquid-crystal order. All the monomers were polymerized in the presence of a cross-linkable unit by use of an environmentally benign melt-condensation technique. This method does not require hazardous solvents, and the only side product is acetic acid. The final product can be obtained as a powder or granulate and has an infinite shelf life. The obtained oligomers melt into a nematic phase and do not exhibit isotropization temperatures greater than the temperatures of decomposition (Ti > T(sub dec)). Three aromatic formulations were designed and tested and included esters, ester-amides, and ester-imides. One of the major advantages of this invention, named LaRC-LCR or Langley Research Center-Liquid Crystal Resin, is the ability to control a variety of resin characteristics, such as melting temperature, viscosity, and the cross-link density of the final part. Depending on the formulation, oligomers can be prepared with melt viscosities in the range of 10-10,000 poise (100 rad/s), which can easily be melt-processed using a variety of composite-processing techniques. This capability provides NASA with custom-made matrix resins that meet the required processing conditions for the fabrication of textile composites. Once the resin is in place, the temperature is raised to 375 C and the oligomers are cross-linked into a high-glass-transition-temperature (Tg) nematic network without releasing volatiles. The mechanical properties of the fully crosslinked, composite articles are comparable to typical composites based on commercially available epoxy resins.

Dingemans, Theo↗

DOE OSTI2021

Transient cycling of nitrogen, organic carbon and oxygen within the free-flowing Columbia River corridor: Linking exposure time dependent biogeochemical reactions to river stage fluctuations (Final project report)

The objective of this project was to develop next-generation techniques for representing the transformations of complex reaction networks like those impacting transient river-corridors, then apply them to develop upscaling tools. The project contributed significantly to the development of Lagrangian “mass transfer particle tracking” (MTPT) tools that are the first numerical framework that explicitly separates mixing and spreading processes; a crucial distinction for accurate representations of reaction rates across scales. The MTPT approach uses an operator splitting scheme where physical transport processes are simulated using classical random walk methods and each particle is treated as a “container” that carries with it any number of chemical species. Mixing between particles is simulated using a colocation-probability based mass transfer kernel and reactions are evaluated on each particle after mixing. The method is stable, accurate, and also allows the explicit modeling of residence time distributions of the individual containers of mass. The MTPT scheme allowed us to explore several research questions related to reactive transport in river corridors and complex reaction networks. We found that it is possible to quantify the exposure time distributions (ETDs) of reactants and that this does suggest some pathways to upscaling. However, comparable approximations can be obtained using simplified (reduced dimensionality) MTPT simulations in less time with similar uncertainty, so development of extensive ETD-based methods was not productive. The major findings are that i) the MTPT schemes are robust and highly accurate across a range of arbitrarily complex reactions, ii) the methods can be efficiently parallelized and the parallel performance characteristics of MTPT are predictable, and iii) the MTPT tools allow simultaneous tracking of residence time. The development of these research tools into efficient software packages continues. The methods are already available to the community because open-source, working examples have been included with all publications.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Bringing discrete-time Langevin splitting methods into agreement with thermodynamics

In light of the recently published complete set of statistically correct Grønbech–Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the basic GJ thermodynamic sampling features, namely, the Boltzmann distribution and Einstein diffusion, in linear systems. This revision, which is based on the introduction of time scaling along with flexibility of a discrete-time velocity attenuation parameter, provides a direct link between the ABO splitting formalism and the GJ methods. This link brings about the conclusion that any GJ method has at least weak second order accuracy in the applied time step. It further helps identify a novel half-step velocity, which simultaneously produces both correct kinetic statistics and correct transport measures for any of the statistically sound GJ methods. Explicit algorithmic expressions are given for the integration of the new half-step velocity into the GJ set of methods. Finally, numerical simulations, including quantum-based molecular dynamics (QMD) using the QMD suite Los Alamos Transferable Tight-Binding for Energetics, highlight the discussed properties of the algorithms as well as exhibit the direct application of robust, time-step-independent stochastic integrators to QMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Efficient transfer of images over networks

Effective remote observing requires sending large images over long distances. The usual approach to the transfer problem is to require high bandwidth transmission links, which are expensive to install and operate. An alternative approach is to use existing low-bandwidth connections, such as phone lines or the Internet, in a highly efficient manner by compressing the images. The combined use of existing low-cost infrastructure and standard networking software means that remote observing can be made practical even for small observatories with limited network resources. The authors have implemented such a scheme based on the H-transform compression method developed for astronomical images, which are often resistant to compression because they are noisy. The H-transform can be used for either lossy or lossless compression, and compression factors of at least 10 can be achieved with no noticeable losses in the astrometric or photometric properties of the compressed images. The H-transform allows us to organize the information in an image so that the 'useful' information can be sent first, followed by the noise, which makes up the bulk of the transmission. The receiver can invert a partially received set of H-coefficients, creating an image that improves with time. The H-transform is particularly well-suited to this style of incremental reconstruction, because the spatially localized nature of the basis functions of the H-transorm prevents the appearance of artifacts such as ringing around point sources and edges. The authors' implementation uses the WIYN Telescope Control System's TCP-based communications protocol. An 800x800 16-bit astronomical image was sent over a 2400 baud connection, which would normally take about 71 minutes; after only 60 seconds, the partially received H-transform produced an image that did not differ appreciably from the original. This poster presents a quantification of the efficiencies, as well as examples of images reconstructed from partial data.

Percival, J. W.↗

NASA NTRS1996

Some Operational Aspects of the International Two-Way Satellite Time and Frequency Transfer (TWSTFT) Experiment Using INTELSAT Satellites at 307 Degrees East

Eight laboratories are participating in an international two-way satellite time and frequency transfer (TWSTFT) experiment. Regular time and frequency transfers have been performed over a period of almost two years, including both European and transatlantic time transfers. The performance of the regular TWSTFT sessions over an extended period has demonstrated conclusively the usefulness of the TWSTFT method for routine international time and frequency comparisons. Regular measurements are performed three times per week resulting in a regular but unevenly spaced data set. A method is presented that allows an estimate of the values of delta (sub y)(gamma) to be formed from these data. In order to maximize efficient use of paid satellite time an investigation to determine the optimal length of a single TWSTFT session is presented. The optimal experiment length is determined by evaluating how long white phase modulation (PM) instabilities are the dominant noise source during the typical 300-second sampling times currently used. A detailed investigation of the frequency transfers realized via the transatlantic TWSTFT links UTC(USNO)-UTC(NPL), UTC(USNO)-UTC(PTB), and UTC(PTB)-UTC(NPL) is presented. The investigation focuses on the frequency instabilities realized, a three cornered hat resolution of the delta (sub y) (gamma) values, and a comparison of the transatlantic and inter-European determination of UTC(PTB)-UTC(NPL). Future directions of this TWSTFT experiment are outlined.

DeYoung, J. A.↗

NASA NTRS2005

High-Performance Polymers Having Low Melt Viscosities

High-performance polymers that have improved processing characteristics, and a method of making them, have been invented. One of the improved characteristics is low (relative to corresponding prior polymers) melt viscosities at given temperatures. This characteristic makes it possible to utilize such processes as resin-transfer molding and resin-film infusion and to perform autoclave processing at lower temperatures and/or pressures. Another improved characteristic is larger processing windows that is, longer times at low viscosities. Other improved characteristics include increased solubility of uncured polymer precursors that contain reactive groups, greater densities of cross-links in cured polymers, improved mechanical properties of the cured polymers, and greater resistance of the cured polymers to chemical attack. The invention is particularly applicable to poly(arylene ether)s [PAEs] and polyimides [PIs] that are useful as adhesives, matrices of composite materials, moldings, films, and coatings. PAEs and PIs synthesized according to the invention comprise mixtures of branched, linear, and star-shaped molecules. The monomers of these polymers can be capped with either reactive end groups to obtain thermosets or nonreactive end groups to obtain thermoplastics. The synthesis of a polymeric mixture according to the invention involves the use of a small amount of a trifunctional monomer. In the case of a PAE, the trifunctional monomer is a trihydroxy- containing compound for example, 1,3,5-trihydroxybenzene (THB). In the case of a PI, the trifunctional monomer is a triamine for example, triamino pyrimidine or melamine. In addition to the aforementioned trifunctional monomer, one uses the difunctional monomers of the conventional formulation of the polymer in question (see figure). In cases of nonreactive end caps, the polymeric mixtures of the invention have melt viscosities and melting temperatures lower than those of the corresponding linear polymers of equal molecular weights. The lower melting temperatures and melt viscosities provide larger processing windows. In cases of reactive end caps, the polymeric mixtures of the invention have lower melt viscosities before curing and the higher cross-link densities after curing (where branching in the uncured systems would become cross-links in the cured systems), relative to the corresponding linear polymers of equal molecular weights. The greater cross-link densities afford increased resistance to chemical attack and improved mechanical properties.

Jensen, Brian J.↗

NASA NTRS2024

A Physics-Based Antarctic Melt Detection Technique: Combining Advanced Microwave Scanning Radiometer 2, Radiative-Transfer Modeling, and Firn Modeling

Surface melt on ice shelves has been linked to hydrofracture and subsequent ice shelf breakup. Since the 1990s, scientists have been using microwave radiometers to detect melt on ice shelves and ice sheets by applying various statistical thresholding techniques to identify significant increases in brightness temperature that are associated with melt. In this study, instead of using a fixed threshold, we force the Snow Radiative Transfer model (SMRT) with outputs from the Community Firn Model (CFM) to create a dynamic, physics-based threshold for melt. In the process, we also combine our method with statistical thresholding techniques and produce microwave grain size information in the process. We run this “Hybrid Method” across the Larsen C ice shelf as well as thirteen sites on the Antarctic Ice Sheet. Melt and non-melt days from the Hybrid Method and three statistical thresholding techniques match with surface energy balance within 94±1%; the effect of melt on the passive microwave is mostly binary and thus largely detectable by statistical thresholding techniques as well as physics-based techniques. Rather than always replacing statistical thresholding techniques with the Hybrid Method, we recommend using the Hybrid Method in studies where melt volume or grain size is of interest. In this study, we show that the Hybrid Method can be used to (a) model dry snow brightness temperatures of Antarctic snow and (b) derive a measure of grain size; therefore, it is an important step forwards towards using firn and radiative transfer modeling to quantify melt rather than to simply detect melt days.

Marissa E Dattler↗

DOE OSTI2023

Defect Quantification in Metal Halide Perovskites Anticipates Photoluminescence and Photovoltaic Performance

Semiconductor material optimization requires quantification of performance and stability-dependent near-valence maximum and near-conduction minimum defects with sufficient energy resolution and sensitivity. In this work, we utilize a spectroscopy-electrochemistry approach to resolve the energy-distinct donor and acceptor defect concentrations in wide-gap (Cs .05 FA .79 MA .16 )Pb(I .87 Br .13 ) 3 perovskites, benchmarked against photoluminescence and photovoltaic device performance. Monitoring charge transfer events to electron acceptor and donor molecules within solid electrolyte top contacts enables defect quantification below 10 15 cm –3 at an energy resolution of 10 meV under device-relevant bias, well below levels reported by other methods. Further method sensitivity is demonstrated for defects arising from <2% formamidinium concentration modifications, mimicking compositional imperfections resulting from nonoptimized processing. This method provides the first complete perovskite energetic diagrams with small changes in composition, is nondestructive, compatible with in-line processing characterization, and will enable the semiconductor community to link molecular origins of defects with limitations in device performance across a wide array of optoelectronic platforms.

14 SOLAR ENERGY↗

DOE OSTI2022

Advancing river corridor science beyond disciplinary boundaries with an inductive approach to catalyse hypothesis generation

Abstract A unified conceptual framework for river corridors requires synthesis of diverse site‐, method‐ and discipline‐specific findings. The river research community has developed a substantial body of observations and process‐specific interpretations, but we are still lacking a comprehensive model to distill this knowledge into fundamental transferable concepts. We confront the challenge of how a discipline classically organized around the deductive model of systematically collecting of site‐, scale‐, and mechanism‐specific observations begins the process of synthesis. Machine learning is particularly well‐suited to inductive generation of hypotheses. In this study, we prototype an inductive approach to holistic synthesis of river corridor observations, using support vector machine regression to identify potential couplings or feedbacks that would not necessarily arise from classical approaches. This approach generated 672 relationships linking a suite of 157 variables each measured at 62 locations in a fifth order river network. Eighty four percent of these relationships have not been previously investigated, and representing potential (hypothetical) process connections. We document relationships consistent with current understanding including hydrologic exchange processes, microbial ecology, and the River Continuum Concept, supporting that the approach can identify meaningful relationships in the data. Moreover, we highlight examples of two novel research questions that stem from interpretation of inductively‐generated relationships. This study demonstrates the implementation of machine learning to sieve complex data sets and identify a small set of candidate relationships that warrant further study, including data types not commonly measured together. This structured approach complements traditional modes of inquiry, which are often limited by disciplinary perspectives and favour the careful pursuit of parsimony. Finally, we emphasize that this approach should be viewed as a complement to, rather than in place of, more traditional, deductive approaches to scientific discovery.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Molecular Design of a Highly Stable Single-Ion Conducting Polymer Gel Electrolyte

Single-ion conducting (SIC) polymer electrolytes with a high Li transference number ( t Li + ) have shown the capability to enable enhanced battery performance and safety by avoiding liquid–electrolyte leakage and suppressing Li dendrite formation. However, issues of insufficient ionic conductivity, low electrochemical stability, and poor polymer/electrode interfacial contact have greatly hindered their commercial use. In this work, a Li-containing boron-centered fluorinated SIC polymer gel electrolyte (LiBFSIE) was rationally designed to achieve a high t Li + and high electrochemical stability. Owing to the low dissociation energy of the boron-centered anion and Li + , the as-prepared LiBFSIE exhibited an ionic conductivity of 2 × 10 –4 S/cm at 35 °C, which is exclusively contributed by Li ions owing to a high t Li + of 0.93. Both simulation and experimental approaches were applied to investigate the ion diffusion and concentration gradient in the LiBFSIE and non-cross-linked dual-ion systems. Typical rectangular Li stripping/plating voltage profiles demonstrated the uniform Li deposition assisted by LiBFSIE. The interfacial contact and electrolyte infiltration were further optimized with an in situ UV–vis-initiated polymerization method together with the electrode materials. By virtue of the high electrochemical stability of LiBFSIE, the cells achieved a promising average Coulombic efficiency of 99.95% over 200 cycles, which is higher than that of liquid–electrolyte-based cells. No obvious capacity fading was observed, indicating the long-term stability of LiBFSIE for lithium metal batteries.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Accuracy of GPS time transfer verified by closure around the world

The precision of time transfer over intercontinental distances by the GPS common-view method, using measurements of ionospheric delays, precise ephemerides provided by the DMA and a consistent set of antenna coordinates, reaches 3-4 ns for a single 13-min measurement, and decreases to 2 ns when averaging several measurements over a period of one day. It is thought that even this level of precision can be bettered by improving the ionospheric measurements, the ephemeride,_ of the satellites and the antenna coordinates. In the same conditions, an estimation of the accuracy is attained by using three intercontinental links encircling the Earth to establish a closure condition: The three independent time links should add to zero. We have computed such a closure condition over a period of thirteen months using data recorded at the Paris Observatory in Paris (France), at the Communications Research Laboratory in Tokyo (Japan) and at the National Institute for Standards and Technology in Boulder, Colorado (USA). The closure condition is verified to within a few nanoseconds but a bias, varying with time, can be detected.

W. Lewandowski↗

NASA NTRS2012

Real-Time Distributed Embedded Oscillator Operating Frequency Monitoring

A document discusses the utilization of embedded clocks inside of operating network data links as an auxiliary clock source to satisfy local oscillator monitoring requirements. Modem network interfaces, typically serial network links, often contain embedded clocking information of very tight precision to recover data from the link. This embedded clocking data can be utilized by the receiving device to monitor the local oscillator for tolerance to required specifications, often important in high-integrity fault-tolerant applications. A device can utilize a received embedded clock to determine if the local or the remote device is out of tolerance by using a single link. The local device can determine if it is failing, assuming a single fault model, with two or more active links. Network fabric components, containing many operational links, can potentially determine faulty remote or local devices in the presence of multiple faults. Two methods of implementation are described. In one method, a recovered clock can be directly used to monitor the local clock as a direct replacement of an external local oscillator. This scheme is consistent with a general clock monitoring function whereby clock sources are clocking two counters and compared over a fixed interval of time. In another method, overflow/underflow conditions can be used to detect clock relationships for monitoring. These network interfaces often provide clock compensation circuitry to allow data to be transferred from the received (network) clock domain to the internal clock domain. This circuit could be modified to detect overflow/underflow conditions of the buffering required and report a fast or slow receive clock, respectively.

Pollock, Julie↗

NASA NTRSDate not supplied

Estimation of Timing Performance with Pulsed Laser Links for Small Satellite PNT

Satellite constellations are growing in size and in utility for applications as diverse as providing reliable, low-latency internet service to rural areas orEarth science missions.This expansion of satellite constellations brings attention to the need for responsive and reliable satellite communication.Current research in the PrecisionSpace Systems Laboratory at the University of Florida focuses on using pulsed laser communications as the method of relaying time signals instead of the radio frequency (RF)signals.The upcoming CLICK (CubeSat Laser Infrared CrosslinK) missions (Massachusetts Institute of Technology, University of Florida, NASA Ames Research Center) will demonstrate a spacecraft-to-spacecraft laser communication link and time-transfer.For pre-flight technology assessment of missions such as CLICK, a simulation of a spacecraft constellation in Earth orbit has been created to estimate clock synchronization and precision orbit determination based on measured instrumentation performance.We have developed a novel MATLAB-based numerical simulator to model spacecraft-to-spacecraft laser time-transfer and estimate the offset between the spacecraft clocks over time.This simulation includes timing errors associated with laser pulse generation and detection, as well as non-Gaussian clock drift models.The two on-board clocks modeled are a cesium-based Chip-Scale Atomic Clock (CSAC) and a rubidium-based Miniature Atomic Clock (MAC), both produced by Microchip.An example case of two spacecraft in a circular, low-Earth orbit receiving GPS position, GPS timing, and laser pulse time-of-flight measurements is simulated.The positions and velocities of the two spacecraft at a reference epoch and the constant clock model coefficients are estimated.Polynomial models of different orders were used as clock models. The effect of clock model order on the root-mean-square (RMS) of the clock error is apparent in the case using GPS and lasing measurements, showing that the clock model improves with increasing clock model order. Results compare the estimated clock model of a mission operation that only uses GPS measurements and a mission operation that uses both GPS and laser pulse time-of-flight measurements between spacecraft referenced to their on-board CSACs or on-board MACs. Including lasing measurements reduces the RMS clock model error by approximately 80% of the RMS of the cases with only GPS measurements.This simulation tool can be used to optimize the lasing operations schedule based on mission timing performance objectives. During this presentation, I will discuss the details of the simulation and clock model estimation, as well as discuss the results.I will compare the results of incorporating lasing timing measurements to using only GPS measurements and the outcomes of using different orders of polynomials.

Timing Performance↗

NASA NTRS1993

System identification and model reduction using modulating function techniques

Weighted least squares (WLS) and adaptive weighted least squares (AWLS) algorithms are initiated for continuous-time system identification using Fourier type modulating function techniques. Two stochastic signal models are examined using the mean square properties of the stochastic calculus: an equation error signal model with white noise residuals, and a more realistic white measurement noise signal model. The covariance matrices in each model are shown to be banded and sparse, and a joint likelihood cost function is developed which links the real and imaginary parts of the modulated quantities. The superior performance of above algorithms is demonstrated by comparing them with the LS/MFT and popular predicting error method (PEM) through 200 Monte Carlo simulations. A model reduction problem is formulated with the AWLS/MFT algorithm, and comparisons are made via six examples with a variety of model reduction techniques, including the well-known balanced realization method. Here the AWLS/MFT algorithm manifests higher accuracy in almost all cases, and exhibits its unique flexibility and versatility. Armed with this model reduction, the AWLS/MFT algorithm is extended into MIMO transfer function system identification problems. The impact due to the discrepancy in bandwidths and gains among subsystem is explored through five examples. Finally, as a comprehensive application, the stability derivatives of the longitudinal and lateral dynamics of an F-18 aircraft are identified using physical flight data provided by NASA. A pole-constrained SIMO and MIMO AWLS/MFT algorithm is devised and analyzed. Monte Carlo simulations illustrate its high-noise rejecting properties. Utilizing the flight data, comparisons among different MFT algorithms are tabulated and the AWLS is found to be strongly favored in almost all facets.

Shen, Yan↗

NASA NTRS2000

A semiempirical study for the ground and excited states of free-base and zinc porphyrin-fullerene dyads

The ground and excited states of a covalently linked porphyrin-fullerene dyad in both its free-base and zinc forms (D. Kuciauskas et al., J. Phys. Chem. 100 (1996) 15926) have been investigated by semiempirical methods. The excited-state properties are discussed by investigation of the character of the molecular orbitals. All frontier MOs are mainly localized on either the donor or the acceptor subunit. Thus, the absorption spectra of both systems are best described as the sum of the spectra of the single components. The experimentally observed spectra are well reproduced by the theoretical computations. Both molecules undergo efficient electron transfer in polar but not in apolar solvents. This experimental finding is explained theoretically by explicitly considering solvent effects. The tenth excited state in the gas phase is of charge-separated character where an electron is transferred from the porphyrin donor to the fullerene acceptor subunit. This state is stabilized in energy in polar solvents due to its large formal dipole moment. The stabilization energy for an apolar environment such as benzene is not sufficient to lower this state to become the first excited singlet state. Thus, no electron transfer is observed, in agreement with experiment. In a polar environment such as acetonitrile, the charge-separated state becomes the S, state and electron transfer takes place, as observed experimentally. The flexible single bond connecting both the donor and acceptor subunits allows free rotation by ca. +/- 30 degrees about the optimized ground-state conformation. For the charge-separated state this optimized geometry has a maximum dipole moment. The geometry of the charge-separated state thus does not change relatively to the ground-state conformation. The electron-donating properties of porphyrin are enhanced in the zinc derivative due to a reduced porphyrin HOMO-LUMO energy gap. This yields a lower energy for the charge-separated state compared to the free-base dyad.

Bridged Compounds/chemistry↗

DOE OSTI2023

A Transductive Graph Neural Network learning for Grid Resilience Analysis

Power grids are critical infrastructures that require robust resilience analysis to ensure reliable and uninterrupted electricity supply. Traditional simulation-based methods for grid resilience analysis suffer from computational complexity and limited ability to capture the full spectrum of potential disruptions. This paper presents a novel approach to enhance grid resilience by leveraging transductive graph neural network (GNN) learning to identify critical nodes and links. By leveraging the graph structure and system features, GNNs effectively learn resilience metrics and accurately identify critical nodes based on actual grid operational behavior. The efficacy of the proposed approach is demonstrated through case studies on node criticality scoring and critical node/line identification in cascading outage scenarios. The results highlight the advantages of learning-based methods over traditional simulation-based approaches and their potential to revolutionize grid resilience analysis. The contributions of this paper include a graph-based scalable approach for fast cascading analysis, an inductive formulation for training GNN models, and a transfer learning-based approach to scale the model to largescale power systems.

grid resilience, graph neural networks, transducti↗