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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 91 records · Page 5

A graph neural network (GNN) approach to basin-scale river network learning: the role of physics-based connectivity and data fusion

Abstract. Rivers and river habitats around the world are under sustained pressure from human activities and the changing global environment. Our ability to quantify and manage the river states in a timely manner is critical for protecting the public safety and natural resources. In recent years, vector-based river network models have enabled modeling of large river basins at increasingly fine resolutions, but are computationally demanding. This work presents a multistage, physics-guided, graph neural network (GNN) approach for basin-scale river network learning and streamflow forecasting. During training, we train a GNN model to approximate outputs of a high-resolution vector-based river network model; we then fine-tune the pretrained GNN model with streamflow observations. We further apply a graph-based, data-fusion step to correct prediction biases. The GNN-based framework is first demonstrated over a snow-dominated watershed in the western United States. A series of experiments are performed to test different training and imputation strategies. Results show that the trained GNN model can effectively serve as a surrogate of the process-based model with high accuracy, with median Kling–Gupta efficiency (KGE) greater than 0.97. Application of the graph-based data fusion further reduces mismatch between the GNN model and observations, with as much as 50 % KGE improvement over some cross-validation gages. To improve scalability, a graph-coarsening procedure is introduced and is demonstrated over a much larger basin. Results show that graph coarsening achieves comparable prediction skills at only a fraction of training cost, thus providing important insights into the degree of physical realism needed for developing large-scale GNN-based river network models.

54 ENVIRONMENTAL SCIENCES↗

Technical note: Modeling spatial fields of extreme precipitation – a hierarchical Bayesian approach

Abstract. We introduce a hierarchical Bayesian model for the spatial distribution of rainfall corresponding to an extreme event of a specified duration that could be used with regional hydrologic models to perform a regional hydrologic risk analysis. An extreme event is defined if any gaging site in the watershed experiences an annual maximum rainfall event and the spatial field of rainfall at all sites corresponding to that occurrence is modeled. Applications to data from New York City demonstrate the effectiveness of the model for providing spatial scenarios that could be used for simulating loadings into the urban drainage system. Insights as to the homogeneity in spatial rainfall and its implications for modeling are provided by considering partial pooling in the hierarchical Bayesian framework.

54 ENVIRONMENTAL SCIENCES↗

Augmentation of WRF-Hydro to simulate overland-flow- and streamflow-generated debris flow susceptibility in burn scars

In steep wildfire-burned terrains, intense rainfall can produce large runoff that can trigger highly destructive debris flows. However, the ability to accurately characterize and forecast debris flow susceptibility in burned terrains using physics-based tools remains limited. Here, we augment the Weather Research and Forecasting Hydrological modeling system (WRF-Hydro) to simulate both overland and channelized flows and assess postfire debris flow susceptibility over a regional domain. We perform hindcast simulations using high-resolution weather-radar-derived precipitation and reanalysis data to drive non-burned baseline and burn scar sensitivity experiments. Our simulations focus on January 2021 when an atmospheric river triggered numerous debris flows within a wildfire burn scar in Big Sur – one of which destroyed California's famous Highway 1. Compared to the baseline, our burn scar simulation yields dramatic increases in total and peak discharge and shorter lags between rainfall onset and peak discharge, consistent with streamflow observations at nearby US Geological Survey (USGS) streamflow gage sites. For the 404 catchments located in the simulated burn scar area, median catchment-area-normalized peak discharge increases by ~ 450 % compared to the baseline. Catchments with anomalously high catchment-area-normalized peak discharge correspond well with post-event field-based and remotely sensed debris flow observations. We suggest that our regional postfire debris flow susceptibility analysis demonstrates WRF-Hydro as a compelling new physics-based tool whose utility could be further extended via coupling to sediment erosion and transport models and/or ensemble-based operational weather forecasts. Given the high-fidelity performance of our augmented version of WRF-Hydro, as well as its potential usage in probabilistic hazard forecasts, we argue for its continued development and application in postfire hydrologic and natural hazard assessments.

54 ENVIRONMENTAL SCIENCES↗

Baltimore Ecosystem Study: Stream chemistry for core sites in Gwynns Falls

In the Baltimore urban long-term ecological research (LTER) project, (Baltimore Ecosystem Study, BES) we use the watershed approach to evaluate integrated ecosystem function. The LTER research is centered on the Gwynns Falls watershed, a 17,150 ha catchment that traverses a gradient from the urban core of Baltimore, through older urban residential (1900 - 1950) and suburban (1950- 1980) zones, rapidly suburbanizing areas and a rural/suburban fringe. Our long-term sampling network includes four longitudinal sampling sites along the Gwynns Falls as well as several small (40 - 100 ha) watersheds located within or near to the Gwynns Falls. The longitudinal sites provide data on water and nutrient fluxes in the different land use zones of the watershed (rural/suburban, rapidly suburbanizing, old suburban, urban core) and the small watersheds provide more focused data on specific land use areas (forest, agriculture, rural/suburban, urban). Each of the gaging sites is continuously monitored for discharge and is sampled weekly for chemistry. Additional chemical sampling is carried out in a supplemental set of sites to provide a greater range of land use. Weekly analyses includes nitrate, phosphate, total nitrogen, total phosphorus, chloride and sulfate, turbidity, fecal coliforms, temperature, dissolved oxygen and pH. Cations, dissolved organic carbon and nitrogen and metals are measured on selected samples. Streamflow data for this site are posted at: http://waterdata.usgs.gov/md/nwis/nwisman?site_no=015835701

Groffman, Peter M (ORCID:0000000183716255)↗

Molten salt environment creep testing extensometry system

Disclosed herein are systems, devices and methods for creep testing selected materials within a high-temperature molten salt environment. Exemplary creep testing systems include a load train for holding a test specimen under a load within a heated inert gas vessel. An extensometry system can be included to measure elongation of the test specimen while under load. The extensometry system can include fixed members and axially translating member that move along with the elongation of the test specimen, and the system can include a sensor to measure the relative axial motion between such components to measure elongation of the test specimen over time. The test specimen can include a cylindrical gage portion having an internal void filled with a molten salt during creep testing to simulate the corrosive effect of the molten salt on the specimen material during testing.

Ren, Wenlin↗

Airborne infectious disease isolation units and method of making using prefabricated containers

In one embodiment, a prefabricated container is modified as a medical isolation room by replacing an original door with a clear front door. An intake louver and an adjustable damper are disposed at a lower part of the front end. An exhaust vent is disposed at an upper part of the back wall. An exhaust fan and a HEPA filter are coupled to the exhaust vent. Washable coverings cover interior sides of the container to provide washable, nonslip interior surfaces. The exhaust fan and the adjustable damper at the intake louver are controlled to produce in the medical isolation room a negative air pressure of at least about minus 0.01 inch of water gage (approximately 2.5 pascals) and a displacement ventilation exhaust flow rate through the exhaust vent of at least about 100 cubic feet per minute (cfm) greater than an intake flow rate through the intake louver.

Channell, Michael G.↗

Quarterly Management Document – FY22, 1st Quarter, Multi-pass Hybrid Laser Arc Welding of Alloy 740H

This report summarizes the progress made on the project during the first quarter of FY22. The model for deep penetration laser welding continues to be developed to understand and mitigate cracking issues associated with laser welding Alloy 740H. The effects of laser wobble on laser welding of this alloy are also being developed. Additionally, the short-term creep behavior of welds made by various hybrid laser arc parameters has been obtained and the results indicate they are comparable to welds made by conventional gas tungsten arc welding which is a factor 2 slower than the hybrid welds. Additionally, the creep behavior of laser-only welds is also consistent with conventional gas tungsten arc welds as well as the hybrid laser arc welds made under this project. However, the creep rate of the laser-only welds is much higher than that observed in the hybrid laser arc welded specimens. This is most likely due to the narrower weld produced by laser-only welding compared to hybrid laser arc welding and, thus, the higher creep rate of laser-only welded creep specimens is likely a result of the increased fraction of base metal (which exhibits a higher creep rate than weld metal) contained within the gage section of the creep specimen. Creep rupture lifetimes were all about the same for both laser-only and hybrid laser arc welded specimens and consistent with the creep rupture lifetime of conventional gas tungsten arc welded creep specimens.

36 MATERIALS SCIENCE↗

2.2.2.405 - Verdant/NREL Research Measurement Campaign

The marine renewable energy industry primarily uses thermoset composite materials for blades and other hydrodynamic components, which can have up to 50% reduction in strength when exposed to seawater and are not recyclable. Thermoplastic composite materials have been shown at a coupon-scale to have improved seawater saturated properties but have not been validated at full scale. The primary goal of the project is to demonstrate the structural properties of thermoplastic-fiberglass composite blades compared to epoxy-fiberglass composite blades in seawater at a tidal energy site on an operational turbine. Through this work, NREL manufactured, tested and deployed thermoplastic blades and a data acquisition system on Verdant Power's turbine TriFrame in the East River, NYC. The thermoplastic blades and DAQ were retrieved after a 6-month deployment with no signs of degradation and all cable connections, structural supports and strain gages had a 100% survival rate. The blades are currently undergoing post-deployment structural validation to compare their performance to traditional epoxy blades that were deployed for the same amount of time. This will increase confidence in thermoplastic materials and move it closer to commercial adoption, as well as increase confidence in the design of a DAQ and instrumentation method for a tidal turbine. However, due to an error in the DAQ software that was introduced after the DAQ and software were validated, there was no loads data collected during the deployment.

blade testing↗

Novel Design and Fabrication of a High Frequency Transient Heat Flux Sensor for Use in an RDE

Rotating detonation engine (RDE) combustion systems have been a topic of interest in the pressure gain combustion community for their benefits over traditional gas turbine engine combustors. However, cooling requirements for these engines are significantly higher and less predictable than non-detonating engines. To understand the high-speed heat transfer dynamics inside an RDE, a novel, high-frequency heat flux gage is presented. This study aims to design a robust, single-sided sensor that can withstand the high temperature and harsh environment of an RDE for extended durations. Sensor bench testing is performed using a hot plate as a heat source, and the sensor response is compared to a finite-element analysis (FEA) model. The sensor response is then tested inside a water-cooled RDE and the wall heat flux is compared to calorimetry data.

rotating detonation engines↗

UO2 microstructural evolutions induced by Ni, Mo, and W dopants for intentional forensics

The concept of tagging nuclear fuel with a chemical barcode to enable forensics analysis across the nuclear fuel cycle is an area of active investigation, particularly to ensure fabrication viability without disrupting current fuel performance. This study explored the feasibility of using Ni, Mo, and W isotopic double-spikes as dopants in UO2 fuel from the perspective of fuel fabrication. Doped UO2 pellets were produced using conventional fuel fabrication processes, including powder mixing, sieving, pressing, and sintering in a reductive atmosphere. Two composition levels, 100 and 1000 ppm, were evaluated for each dopant element with isotopic double-spike configurations. For the Ni system, additional dopant concentrations of 250 and 500 ppm were produced with nonperturbed isotopic ratios. The results demonstrated that successful incorporation of Ni, Mo, and W double-spikes into UO2 pellets occurred with minimal shift in final density or dopant loss during pellet fabrication. Isotopic analysis confirmed the presence of the double-spike signature even when diluted with natural isotopic material in ratio of 1:5 in the fabrication process. Microstructural examinations revealed different impacts on grain size compared with undoped UO2. This study showed that Ni incorporation up to ∼500 ppm promoted moderate grain growth, whereas the Mo and W systems caused grain size reduction at all concentrations. Changes in the UO2 lattice parameter as a function of composition were detected exclusively for Ni up to 500 ppm, indicating that the Ni solid solution was the main factor for the observed grain growth. Insoluble (Mo and W) or supersaturated (Ni > 500 ppm) conditions produced grain size reduction. The Ni-doped pellets in the solution range resulted in a final microstructure within fuel specifications, demonstrating its potential benefits of employing complex dopant systems for potential nuclear forensic applications.

36 MATERIALS SCIENCE↗

Competing Singlet Fission and Excimer Formation in Solid Fluorinated 1,3-Diphenylisobenzofurans

Singlet fission (kSF) and excimer formation (kEXC) rate constants along with other photophysical properties of thin solid layers of 1,3-diphenylisobenzofuran and 11 of its fluorinated derivatives have been determined. The molecular properties of these compounds are similar, but their crystal packing varies widely. Most of them undergo singlet fission whereas excitation in others is trapped in excimers. The trend in rate constants kSF agrees qualitatively with results of calculations by a simplified version of the frontier orbital model for a molecular pair. The main shortcoming of the model is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tacky Elastomers to Enable Tear-Resistant and Autonomous Self-Healing Semiconductor Composites

Mechanical failure of π-conjugated polymer thin films is unavoidable under cyclic loading conditions, due to intrinsic defects and poor resistance to crack propagation. Here, the first tear-resistant and room-temperature self-healable semiconducting composite is presented, consisting of conjugated polymers and butyl rubber elastomers. This new composite displays both a record-low elastic modulus (<1 MPa) and ultrahigh deformability with fracture strain above 800%. More importantly, failure behavior is not sensitive to precut notches under deformation. Autonomous self-healing at room temperature, both mechanical and electronic, is demonstrated through the physical contact of two separate films. The composite film also shows device stability in the ambient environment over 5 months due to much-improved barrier property to both oxygen and water. Butyl rubber is broadly applicable to various p-type and n-type semiconducting polymers for fabricating self-healable electronics to provide new resilient electronics that mimic the tear resistance and healable property of human skin.

36 MATERIALS SCIENCE↗

Toward the Prediction and Control of Glass Transition Temperature for Donor–Acceptor Polymers

Semiconducting donor–acceptor (D–A) polymers have attracted considerable attention toward the application of organic electronic and optoelectronic devices. However, a rational design rule for making semiconducting polymers with desired thermal and mechanical properties is currently lacking, which greatly limits the development of new polymers for advanced applications. Here, polydiketopyrrolopyrrole (PDPP)-based D–A polymers with varied alkyl side-chain lengths and backbone moieties are systematically designed, followed by investigating their thermal and thin film mechanical responses. The experimental results show a reduction in both elastic modulus and glass transition temperature (Tg) with increasing side-chain length, which is further verified through coarse-grained molecular dynamics simulations. Informed from experimental results, a mass-per-flexible bond model is developed to capture such observation through a linear correlation between Tg and polymer chain flexibility. Using this model, a wide range of backbone Tg over 80 °C and elastic modulus over 400 MPa can be predicted for PDPP-based polymers. This study highlights the important role of side-chain structure in influencing the thermomechanical performance of conjugated polymers, and provides an effective strategy to design and predict Tg and elastic modulus of future new D–A polymers.

36 MATERIALS SCIENCE↗

Molecular Origin of Strain-Induced Chain Alignment in PDPP-Based Semiconducting Polymeric Thin Films

Donor–acceptor (D–A) type semiconducting polymers have shown great potential for the application of deformable and stretchable electronics in recent decades. However, due to their heterogeneous structure with rigid backbones and long solubilizing side chains, the fundamental understanding of their molecular picture upon mechanical deformation still lacks investigation. Here, the molecular orientation of diketopyrrolopyrrole (DPP)-based D–A polymer thin films is probed under tensile deformation via both experimental measurements and molecular modeling. The detailed morphological analysis demonstrates highly aligned polymer crystallites upon deformation, while the degree of backbone alignment is limited within the crystalline domain. Besides, the aromatic ring on polymer backbones rotates parallel to the strain direction despite the relatively low overall chain anisotropy. Additionally, the effect of side-chain length on the DPP chain alignment is observed to be less noticeable. These observations are distinct from traditional linear-chain semicrystalline polymers like polyethylene due to distinct characteristics of backbone/side-chain combination and the crystallographic characteristics in DPP polymers. Furthermore, a stable and isotropic charge carrier mobility is obtained from fabricated organic field-effect transistors. This study deconvolutes the alignment of different components within the thin-film microstructure and highlights that crystallite rotation and chain slippage are the primary deformation mechanisms for semiconducting polymers.

36 MATERIALS SCIENCE↗

Tunable Solid‐State Properties and Anisotropic Charge Mobility in Hydrogen‐Bonded Diketopyrrolopyrrole Polymers via Automated Device Fabrication and Characterization

The optoelectronic properties of semiconducting polymers and device performance rely on a delicate interplay of design and processing conditions. However, screening and optimizing the relationships between these parameters for reliably fabricating organic electronics can be an arduous task requiring significant time and resources. To overcome this challenge, Polybot is developed—a robotic platform within a self‐driving lab that can efficiently produce organic field‐effect transistors (OFETs) from various semiconducting polymers via high‐throughput blade coating deposition. Polybot not only handles the fabrication process but also can conduct characterization tests on the devices and autonomously analyze the data gathered, thus facilitating the rapid acquisition of data on a large scale. This work leverages the capabilities of this platform to investigate the fabrication of OFETs using hydrogen bonding‐containing semiconducting polymers. Through high‐throughput fabrication and characterization, various data trends are analyzed, and large extents of anisotropic charge mobility are observed in devices. The materials are thoroughly characterized to understand the role of processing conditions in solid state and electronic properties of these organic semiconductors. The findings demonstrate the effectiveness of automated fabrication and characterization platforms in uncovering novel structure–property relationships, facilitating refinement of rational chemical design, and processing conditions, ultimately leading to new semiconducting materials.

automated fabrication and characterization↗

Molecular Structure and Conformational Design of Donor‐Acceptor Conjugated Polymers to Enable Predictable Optoelectronic Property

Abstract Tuning the optoelectronic properties of donor‐acceptor conjugated polymers (D‐A CPs) is of great importance in designing various organic optoelectronic devices. However, there remains a critical challenge in precise control of bandgap through synthetic approach, since the chain conformation also affects molecular orbital energy levels. Here, D‐A CPs with different acceptor units are explored that show an opposite trend in energy band gaps with the increasing length of oligothiophene donor units. By investigating their chain conformation and molecular orbital energy, it is found that the molecular orbital energy alignment between donor and acceptor units plays a crucial role in dictating the final optical bandgap of D‐A CPs. For polymers with staggered orbital energy alignment, the higher HOMO with increasing oligothiophene length leads to a narrowing of the optical bandgap despite decreased chain rigidity. On the other hand, for polymers with sandwiched orbital energy alignment, the increased band gap with increasing oligothiophene length originates from the reduction of bandwidth due to more localized charge density distribution. Thus, this work provides a molecular understanding of the role of backbone building blocks on the chain conformation and bandgaps of D‐A CPs for organic optoelectronic devices through the conformation design and segment orbital energy alignment.

Cao, Zhiqiang↗

Nanometer Resolution Structure‐Emission Correlation of Individual Quantum Emitters via Enhanced Cathodoluminescence in Twisted Hexagonal Boron Nitride

Understanding the atomic structure of quantum emitters, often originating from point defects or impuritie, is essential for designing and optimizing materials for quantum technologies such as quantum computing, communication, and sensing. Despite the availability of atomic-resolution scanning transmission electron microscopy and nanoscale cathodoluminescence microscopy, experimentally determining the atomic structure of individual emitters is challenging due to the conflicting needs for thick samples to generate strong cathodoluminescence signals and thin samples for structural analysis. To overcome this challenge, significantly enhanced cathodoluminescence at twisted interfaces is leveraged to achieve sub-nanometer localization precision for the first time in mapping individual quantum emitters in carbon-implanted hexagonal boron nitride. This unprecedent spatial sensitivity, together with correlative electron energy loss spectroscopy quantitative scanning transmission electron microscopy imaging, and first principles density functional theory calculations, enables the identification of the atomic structure of the 440 nm blue emitter in hexagonal boron nitride as a substituted vertical carbon dimer. Building on the atomic structure insights, nanoscale spatially precise creation of blue emitters is demonstrated by electron beam irradiation of carbon-coated hexagonal boron nitride. This advancement in correlating atomic structures with optical properties lays the foundation for a deeper understanding and precise engineering of quantum emitters, significantly advancing the development of cutting-edge quantum information technologies.

2D material↗