Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Insight Center”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12

Satellite Metallicity Enhancement I: Suppressed Star Formation, Stellar Mass Loss, and Enriched Inflow of DESI and EAGLE Galaxies around Massive Clusters

Environmental effects are a primary driver of elevated gas-phase metallicities in galaxies around massive clusters, but the underlying physical mechanisms for this satellite metallicity enhancement (SME) are still unclear. Using the Dark Energy Spectroscopic Instrument (DESI) Data Release 1, we present the first measurement of the average SME as a function of projected cluster-centric distance. The resulting profile reveals three distinct regimes: a steep decline from the cluster center, a plateau near the cluster boundary, and an extended downturn across several cluster radii. Remarkably, the complex shape and amplitude of this observed SME profile are successfully reproduced in the EAGLE cosmological simulation. Drawing insights from EAGLE, we develop a novel satellite chemical evolution model to decompose the observed SME into physical contributions from suppressed star formation, stellar mass loss, and enriched gas inflow. Our analysis shows that continuous accretion of enriched intracluster medium dominates the SME plateau within the cluster virial radius, while mass loss and quenching jointly drive the rapid metallicity decline in the cluster core. Our method disentangles the impacts of three environmental processes on galactic chemical enrichment in the cosmic web, providing a powerful framework for understanding cluster galaxy evolution with current and future spectroscopic surveys.

Lin, Yuanye [Shanghai Jiao Tong U.; Shanghai Jiaot↗

Focusing ions at atmospheric pressure using nonlinear DC voltage sequences applied to a stacked ring ion guide

Many modern ion mobility (IM) and mass spectrometers (MS) operate under low pressure (= 10 Torr) and employ high voltage radiofrequencies (RF) to provide ion confinement. Unfortunately, RF effectiveness drastically decreases as pressure increases, and few techniques for focusing ions at elevated pressures exist. Here we demonstrate a new approach for focusing ions at atmospheric pressure (AP) by applying nonlinear DC voltage sequences following quadratic and power (exponential) functions to a stacked ring ion guide. In this work, we used ion trajectory simulations to rigorously explore how ions react to nonlinear electric fields and validate the simulations with a set of ion current measurements performed at AP. Ion trajectory simulations show that ions initially defocus near the entrance of the device but then become intensely focused as they travel through the device. Contour plots for both nonlinear voltage sequences show electric field lines that increasingly curve inwards as a function of distance, resulting in spatial ion focusing. Experimental ion current and spot size measurements were performed at AP using a 10-cm stacked ring ion guide and a segmented Faraday cup detector. Quadratic sequences produced ~5% smaller spot sizes (~22.8 mm) and ~25% higher ion current compared to a linear voltage sequence (~24.0 mm). Alternatively, power sequences produced ~64% smaller spot sizes (~8.7 mm), albeit with ~10x lower ion current. However, both nonlinear voltage sequences produced similar ion currents at the center of the Faraday cup detector, indicating that higher ion densities are achieved when using nonlinear voltage gradients. These results demonstrate a new way to focus ions at AP, and the capabilities demonstrated here provide fundamental insights on how to keep ions inside analytical devices at elevated pressures without RF.

47 OTHER INSTRUMENTATION↗

Yielding Behavior of Bottlebrush and Linear Block Copolymers

Block copolymers can exhibit a pronounced yield stress, but the impact of molecular architecture, chemistry, and self-assembly on macroscopic rheology remains poorly understood. Here, we study the linear-viscoelastic and yield-stress fluid behavior of two architectures—bottlebrush copolymers (with statistical or blocky sequences) and linear diblocks—that self-assemble into body-centered cubic (BCC) spheres and hexagonally close-packed cylinders (HEX). The dynamic properties of these polymers were probed by oscillatory frequency and amplitude sweeps at temperatures well below the order–disorder transition (TODT) to furnish insights into the yielding transition. All BCC-forming polymers have a similar signature of yielding: smaller yield strains (γ yBCC ≈ 0.053 < γ y,HEX ≈ 0.18), sharper solid–liquid transitions, and better reversibility than HEX. Statistical bottlebrushes show the most frequency-independent structural modulus (G 0 ) and no signs of defect relaxation. A simple power-law relationship captures the dependence of the normalized structural modulus (G 0 /RT) on the inter-micelle distance (d) across different architectures and morphologies [G 0 /(RT) = 1.31 × 10 4 (nm 2.6 mol/m 3 ) d –2.6 ]. These studies establish quantitative structure–property relationships that are relevant in contemporary applications, for example, extrusion-based 3D printing.

36 MATERIALS SCIENCE↗

Interfacial Electrochemistry of Catalyst-Coordinated Graphene Nanoribbons

The immobilization of molecular electrocatalysts on conductive electrodes is an appealing strategy for enhancing their overall activity relative to those of analogous molecular compounds. Here, in this study, we report on the interfacial electrochemistry of self-assembled two-dimensional nanosheets of graphene nanoribbons (GNR-2DNS) and analogs containing a Rh-based hydrogen evolution reaction (HER) catalyst (RhGNR-2DNS) immobilized on conductive electrodes. Proton-coupled electron transfer (PCET) taking place at N-centers of the nanoribbons was utilized as an indirect reporter of the interfacial electric fields experienced by the monolayer nanosheet located within the electric double layer. The experimental Pourbaix diagrams were compared with a theoretical model, which derives the experimental Pourbaix slopes as a function of parameter f, a fraction of the interfacial potential drop experienced by the redox-active group. Interestingly, our study revealed that GNR-2DNS was strongly coupled to glassy carbon electrodes (f = 1), while RhGNR-2DNS was not (f = 0.15). We further investigated the HER mechanism by RhGNR-2DNS using electrochemical and X-ray absorption spectroelectrochemical methods and compared it to homogeneous molecular model compounds. RhGNR-2DNS was found to be an active HER electrocatalyst over a broader set of aqueous pH conditions than its molecular analogs. We find that the improved HER performance in the immobilized catalyst arises due to two factors. First, redox-active bipyrimidine-based ligands were shown to dramatically alter the activity of Rh sites by increasing the electron density at the active Rh center and providing RhGNR-2DNS with improved catalysis. Second, catalyst immobilization was found to prevent catalyst aggregation that was found to occur for the molecular analog in the basic pH. Overall, this study provides valuable insights into the mechanism by which catalyst immobilization can affect the overall electrocatalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Focusing Ions at Atmospheric Pressure using Nonlinear DC Voltage Sequences Applied to a Stacked Ring Ion Guide

Many modern ion mobility (IM) and mass spectrometers (MS) operate under low pressure (= 10 Torr) and employ high voltage radiofrequencies (RF) to provide ion confinement. Unfortunately, RF effectiveness drastically decreases as pressure increases, and few techniques for focusing ions at elevated pressures exist. Here we demonstrate a new approach for focusing ions at atmospheric pressure (AP) by applying nonlinear DC voltage sequences following quadratic and power (exponential) functions to a stacked ring ion guide. We used ion trajectory simulations to rigorously explore how ions react to nonlinear electric fields and validate the simulations with a set of ion current measurements performed at AP. Ion trajectory simulations show that ions initially defocus near the entrance of the device but then become intensely focused as they travel through the device. Contour plots for both nonlinear voltage sequences show electric field lines that increasingly curve inwards as a function of distance, resulting in spatial ion focusing. Experimental ion current and spot size measurements were performed at AP using a 10-cm stacked ring ion guide and a segmented Faraday cup detector. Quadratic sequences produced ~5% smaller spot sizes (~22.8 mm) and ~25% higher ion current compared to a linear voltage sequence (~24.0 mm). Alternatively, power sequences produced ~64% smaller spot sizes (~8.7 mm), albeit with ~10x lower ion current. However, both nonlinear voltage sequences produced similar ion currents at the center of the Faraday cup detector, indicating that higher ion densities are achieved when using nonlinear voltage gradients. These results demonstrate a new way to focus ions at AP, and the capabilities demonstrated here provide fundamental insights on how to keep ions inside analytical devices at elevated pressures without RF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advanced Visualization for Scientific Data Analysis and Insight [Slides]

This talk will explore how we have used advanced visualization technologies to support analytical reasoning and knowledge discovery. Specifically, we will present several examples detailing some recent scientific successes using state-of-the-art immersive and high-resolution visualization at the National Renewable Energy Laboratory's Computational Science Center. On multiple occasions, we have observed scientists and engineers discover features in their data using advanced visualization technologies that they had not seen in prior investigations of their data on traditional desktop displays. We have embedded more information into our analytics tools, allowing engineers to explore complex multivariate spaces. We have observed how interactions seem to catalyze understanding.

97 MATHEMATICS AND COMPUTING↗

Local order, disorder, and everything in between: using 91 Zr solid-state NMR spectroscopy to probe zirconium-based metal–organic frameworks

Characterization of metal centers in metal–organic frameworks (MOFs) is critical for rational design and further understanding of structure–property relationships. The short-range structure about Zr atoms is challenging to properly elucidate in many Zr MOFs, particularly when local disorder is present. Static 91 Zr solid-state NMR spectra of the seven zirconium MOFs UiO-66, UiO-66-NH 2 , UiO-67, MOF-801, MOF-808, DUT-68 and DUT-69 have been acquired at high magnetic fields of 35.2 T and 19.6 T, yielding valuable information on the local structure, site symmetry and order about Zr. 91 Zr NMR is very sensitive to differences in MOF short-range structure caused by guest molecules, linker substitution and post-synthetic treatment. Complementary density functional theory (DFT) calculations assist in the interpretation and assignment of 91 Zr solid-state NMR spectra, lend insight into structural origins of 91 Zr NMR parameters and enable determination of local Zr coordination environments. This approach can be extended to many other materials containing zirconium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy

Metal centers in transition metal–ligand complexes occur in a variety of oxidation states causing their redox activity and therefore making them relevant for applications in physics and chemistry. The electronic state of these complexes can be studied by X-ray absorption spectroscopy, which is, however, due to the complex spectral signature not always straightforward. Here, we study the electronic structure of gas-phase cationic manganese acetylacetonate complexes Mn(acac) 1–3 + using X-ray absorption spectroscopy at the metal center and ligand constituents. The spectra are well reproduced by multiconfigurational wave function theory, time-dependent density functional theory as well as parameterized crystal field and charge transfer multiplet simulations. This enables us to get detailed insights into the electronic structure of ground-state Mn(acac) 1–3 + and extract empirical parameters such as crystal field strength and exchange coupling from X-ray excitation at both the metal and ligand sites. By comparison to X-ray absorption spectra of neutral, solvated Mn(acac) 2,3 complexes, we also show that the effect of coordination on the L 3 excitation energy, routinely used to identify oxidation states, can contribute about 40–50% to the observed shift, which for the current study is 1.9 eV per oxidation state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Regressing Nuclear Reactor Power Level Using Low-Cost Sensor Network Data

Multisensor networks deployed at nuclear facilities can be leveraged to collect data used as inputs to machine learning models predicting nuclear safeguard relevant information. This work demonstrates an application of this idea by regressing nuclear reactor power levels, a key indicator for nuclear safeguard verification, at the McClellan Nuclear Research Center using data collected by five Merlyn multisensor platforms with LASSO and LSTM models. This work also demonstrates the use of Leave One Node Out to measure the importance of each multisensor for this regression problem providing insight into model explainability and allowing inferential hypotheses about the nuclear facility to be made. This work can be used as a starting point for future development of methods for regression on reactor power levels at nuclear facilities using multisensor network data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Replication Data for: Mechanistic and Electronic Insights into a Working NiAu Single-Atom Alloy Ethanol Dehydrogenation Catalyst

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MaTableGPT: GPT‐Based Table Data Extractor from Materials Science Literature

Abstract Efficiently extracting data from tables in the scientific literature is pivotal for building large‐scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule‐based extractions are an ineffective approach. To overcome this challenge, the study presents MaTableGPT, which is a GPT‐based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow‐up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieves an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero‐shot, few‐shot, and fine‐tuning, the study presents a Pareto‐front mapping where the few‐shot learning method is found to be the most balanced solution owing to both its high extraction accuracy (total F1 score >95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature.

Yi, Gyeong Hoon [Computational Science Research Ce↗

Ultrafast Dynamics of Plasmon-Coupled Excitons in Semiconducting Nanoplatelets

Exciton-plasmon coupling in nanomaterials produces many relevant phenomena for photonics applications including increased light-matter interactions, enhanced radiative rates of quantum emitters, and coherent energy exchange. In the case of exciton coupling to surface plasmon polaritons (SPPs), dispersive interactions controlled by the wavevector of optical excitation create the opportunity for tunable optical emission. Strong temporal impacts on exciton lifetimes can also occur in coupled systems, creating the opportunity for ultrafast control of exciton lifetime via changes in electronic coupling magnitude to a dispersive SPP. The coupling strength can be impacted by the morphology of the nanomaterials. Here, in this study, we utilize colloidal semiconductor nanoplatelets deposited onto thin silver plasmonic films, and compare the results to semiconductor quantum dots deposited on the silver films. We map the dispersion of the coupled systems and measure the ultrafast transient absorption response of the coupled systems. Due to the larger interaction areas of the nanoplatelets that lie flat on the silver films, a greater degree of coupling is found for the nanoplatelets, and much faster temporal responses are found as compared to quantum dots. Fresnel theory calculations that incorporate heavy and light hole features can reproduce the dispersion of the nanoplatelet-silver film, and a simple three-state model is developed to provide insights into the nature of the coupling at different photon energies along the dispersion curve.

colloidal semiconductor nanoplatelets↗

Signatures of Thermoreversible Associations in X-ray and Neutron Scattering from Dilute Polyzwitterion Solutions

In aqueous solutions of polyzwitterions (PZs), an interplay between dipole–dipole interactions and hydration of zwitterionic groups can lead to thermoreversible associations, which have been difficult to detect in experiments. Here, in this study, we investigated dilute aqueous solutions of poly(1-(3-sulphonatopropyl)-2-vinylpyridinium) (P2VPPS) using small-angle X-ray and neutron scattering (SAXS and SANS) to probe the structure and neutron spin-echo (NSE) spectroscopy to probe dynamics. The SAXS and SANS data show that the correlation length increases with an increase in the concentration of P2VPPS for three different molecular weights. The addition of 0.1 M NaCl to one of the solutions led to almost no dependence of the correlation length on the concentration. Such a concentration dependence of the correlation length suggests the formation of clusters driven by thermoreversible associations in the solutions. The NSE measurements show that the solutions with a larger correlation length display slower relaxation, reflecting the reduced mobility of larger clusters. These results should be considered as signatures of thermoreversible associations in the solutions of P2VPPS. To establish a quantitative link between local structure (clusters) and dynamics in dilute solutions of P2VPPS, we combined a thermoreversible gelation theory for the structure of PZ solutions (Li, S.-F.; Muthukumar, M. Theory of Thermoreversible Gelation and Anomalous Concentration Fluctuations in Polyzwitterion Solutions. J. Chem. Phys. 2024, 161, 024903) with a model for the dynamics of the clusters (generalized Zimm model), developed in this work. Using such a theoretical framework, we have predicted the distribution of clusters in the solutions probed with SANS and SAXS. With the distributions, the generalized Zimm model has been used to extract the diffusion constant of the clusters and their characteristic size from the NSE data, where the latter agrees with the values estimated from the SAXS/SANS data. These findings confirm the presence of thermoreversible associations and establish a quantitative link between local structure (clusters) and dynamics in dilute solutions of P2VPPS. Furthermore, with growing interest in technological applications, this work can provide useful insights into the structural and dynamical properties of other PZ solutions.

field theory↗

Nanoscale control over single vortex motion in an unconventional superconductor

Precise control of superconducting vortices is crucial for studying vortex dynamics and vortex braiding. We propose a new method to pull vortex lines in the layered superconductor FeSe using a scanning tunneling microscope (STM) tip. Weak contact of the STM tip with the FeSe surface locally reduces the superconducting gap, thereby creating a tunable vortex pinning potential on the nanometer scale. This enables controlled vortex line deformation even in dense vortex lattices. Analytical modeling reveals that the deformation strength scales logarithmically with conductance and depends on tip geometry. Our findings point to local strain-induced gap suppression as the mechanism for STM-mediated vortex manipulation, providing a fundamental insight relevant to vortex behavior in the context of quantum information studies.

Song, Sang Yong [Oak Ridge National Laboratory (OR↗

Phasor-Measurement-Unit-Based Data Analytics Using Digital Twin and PhasorAnalytics Software

A major objective of this project was to apply GE’s commercial machine learning and data analytics toolsets to large-scale, real-world, anonymized Phasor Measurement Unit (PMU) datasets in order to extract signatures, correlated and/or causal factors, and precursor patterns associated with significant power system phenomena. The project had a particular emphasis on extraction of insights relevant to asset health monitoring, real-time load modeling and cybersecurity monitoring. Additionally, the team was directed to undertake a comprehensive data quality analysis for the provided datasets and encouraged to estimate the ‘machine-learning readiness’ of the datasets by documenting any major obstacles to the application of commercial machine learning algorithms. To accomplish the aforementioned objectives, the project team’s work centered around the identification of key event signatures and application of the identified event signatures for event detection and event classification. The industry-validated, semi-supervised machine learning strategy employed for event signature identification involved several major tasks, including data-preprocessing, generation of an overabundance of features, normal data identification, normality modeling, and event signature identification through a methodical, quantitative ranking of features in order of relevance to each studied event type. Throughout the project, data quality issues and mitigation techniques were investigated. In this report, insights are provided regarding the readiness of the provided synchrophasor datasets for application of machine learning and data analytics. The methodologies employed for this technical strategy are summarized in this report. With regards to data preprocessing and feature generation, the provided Training and Test Datasets were ingested into GE’s big data environment. Subsequently, the team applied bad data cleansing and data imputation scripts, event detection scripts, and application programming interfaces (APIs) to the datasets for convenient data access. The project team completed development and validation of dozens of physics-based, statistics-based and transformation-based feature functions used for the extraction of over 60 synchrophasor features. Using a new parallel feature generation technology developed on this project, over 60 features have been rapidly generated for the full two years’ worth of Training and Test Dataset data associated with both the Eastern and Western interconnects. Even accommodating for temporal down-sampling inherent to the feature extraction procedure, this parallel feature generation activity resulted in a massive feature set with a storage requirement approximately equal to that of the raw training dataset itself. With regards to normal data identification and normality modeling, a normality model was built using the feature data extracted from the Training Dataset and iteratively refined subsequent to incremental adjustments and expansions of the Training Dataset feature data. With respect to event characterization and signature identification, an event signature identification pipeline was developed and used in conjunction with the normality model to identify over 15 event signatures for key event categories within the Training Dataset. The identified event signatures were used to characterize hundreds of key events in terms of relative severity, duration, and location of the event. An investigation was undertaken to identify correlated and causal factors involved in transformer events. A separate investigation into temporal trends in ring-down analysis results was undertaken to determine possible associations between system dynamics and various other factors such as loading, season or year. To validate the identified event signatures, additional work was undertaken to develop signature-based anomaly detection and classification tools suitable for convenient application to the synchrophasor datasets. The anomaly detection and classification tools, suitable for online application, were then applied to the entirety of the Eastern Interconnect Training and Test Datasets. Performance of the event detection and classification tools was evaluated upon receipt of the Test Dataset event logs (i.e., the labels for events contained in the Test Dataset), and promising results were obtained despite several challenges (documented herein) associated with application of supervised or semi-supervised machine learning methods to large-scale, anonymized datasets. Finally, the detection and classification tools were used to detect, classify, and characterize thousands of new events not included in the original event logs provided by the DOE within both the Training and Test Datasets.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Sensor Data Analytics and Data Quality Assessment Software

The proposed framework derives a set of quality metrics to provide critical insights into and tracking of grid operations, sensor performance, sensor longevity, and event statistics. Power grid engineers can utilize this information to identify problems with existing sensor locations and problematic power grid assets including generators, transmission lines, load centers, and substations. This information can also be used to identify unexpected/abnormal behavior of power grid components, improve power grid observability, and operational monitoring, and thus enhance real-time decision-making support system. Power grid planners can utilize this information to augment existing sensing architecture with new sensors and improve the observability of the network.

Mahapatra, Kaveri↗

Surface Atmosphere Integrated Field Laboratory

To help improve understanding and modeling of processes connected to mountain hydrology, the Atmospheric Radiation Measurement (ARM) user facility will operate the Surface Atmosphere Integrated Field Laboratory (SAIL) field campaign in central Colorado. From September 2021 to June 2023, an ARM Mobile Facility will collect measurements with a focus on the 300-square-kilometer (116-square-mile) East River Watershed within the Upper Colorado River Basin. SAIL will combine atmospheric measurements from ARM, a U.S. Department of Energy (DOE) scientific user facility, with existing surface and subsurface data from partner research organizations. Researchers will develop detailed measurements of mountainous water-cycle processes as they pertain to the Colorado River, which supplies water for 40 million people in the American West. Through SAIL, researchers from DOE national laboratories, universities, and research centers and agencies will enable an atmosphere-through-bedrock understanding of mountainous water cycles. By observing what is happening above and below ground to influence hydrology at various scales across the East River Watershed, SAIL will provide insights into how Upper Colorado River watersheds interact with the atmosphere to produce water.

54 ENVIRONMENTAL SCIENCES↗

Replication Data for: Mechanistic insights into carbon-carbon coupling on NiAu and PdAu single-atom alloys

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗