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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Redox Potential of Intermittently Wet Soil, Old Woman Creek National Estuarine Research Reserve, Huron, OH, 2023-05-10 to 2023-12-15

This dataset contains collected reduction-oxidation (redox) potential measurements of the underlying soil at various depths within a wetland, referred to as The Cove, at Old Woman Creek Estuarine Research Reserve in Huron, OH. Redox potential was measured in the sediments of a coastal wetland to assess how redox potential varies over time with changes in hydrological events. Measurements were collected by Campbell Scientific CR1000X dataloggers paired with a PaleoTerra redox probe and reference electrodes. Measurements were collected at 3 different locations within The Cove at multiple depths into the underlying soil of the wetland and were collected every 10 minutes. The Redox_Datafile.csv contains the recorded measurements of the redox probes, and the RefElecDataFile.csv contains the background-noise measurements collected by the reference electrodes. Redox_InstallMethods describes the installation methods of the datalogger and associated probes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Paired Neural Network for Matching Experimental and Predicted Infrared Spectra

Here, we present a novel machine learning (ML)-based scoring technique for determining the similarity between experimental and predicted infrared (IR) spectra for identification purposes. IR spectroscopy is a powerful technique used to identify the molecular structure and composition of a sample by measuring the unique vibrational frequency pattern of the molecule’s functional groups. Molecular identifications are often made by comparing experimental and reference spectra. However, the limited number of reference spectra available in spectral libraries can confound the identification process. Alternative identification procedures rely on in silico techniques to simulate spectra for a wide range of molecules. However, scoring spectral similarity between an experimental query and computationally predicted reference remains a significant challenge. Our proposed ML-based scoring technique overcomes these barriers by accurately and efficiently determining spectral similarity.

Neural Network↗
DOE OSTI2024

“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC

To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters we performed a more complete assessment of the 3CC method for accurate computational thermochemistry in the standard HEAT framework. New spin-integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-ζ basis set the 3CC correlation energies and their atomization energy contributions are almost always more accurate (with respect to the CCSDTQ reference) than the CCSDT model as well as the standard CCSD(T) model. The mean absolute errors in cc-pVDZ {3CC, CCSDT, and CCSD(T)} electronic (per valence electron) and atomization energies relative to the CCSDTQ reference for the HEAT data set, were {24, 70, 122} μE h /e and {0.46, 2.00, 2.58} kJ/mol, respectively. The mean absolute errors in the complete-basis-set limit {3CC, CCSDT, and CCSD(T)} atomization energies relative to the HEAT model reference, were {0.52, 2.00, and 1.07} kJ/mol, The significant and systematic reduction of the error by the 3CC method and its lower cost than CCSDT suggests it as a viable candidate for post- CCSD(T) thermochemistry applications, as well as the preferred alternative to CCSDT in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Linear Discriminant Analysis-Based Machine Learning and All-Atom Molecular Dynamics Simulations for Probing Electro-Osmotic Transport in Cationic-Polyelectrolyte-Brush-Grafted Nanochannels

Deciphering the correct mechanisms governing certain phenomena in polyelectrolyte (PE) brush grafted systems, revealed through atomistic simulations, is an extremely challenging problem. In a recent study, our all-atom molecular dynamics (MD) simulations revealed a non-linearly large electroosmotic (EOS) flow (in the presence of an applied electric field) in nanochannels grafted with PMETAC [Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride] brushes. Given the lack of any formal procedure that would have directed us to identify the correct factors responsible for such an occurrence, we needed to spend several months and devote significant analyses to unravel the involved mechanisms. In this paper, we propose a Linear Discriminant Analysis (LDA) based Machine Learning (ML) approach to address this gap. At first, we obtain data on certain basic features from the all-atom MD data. These basic features represent the number of atoms of certain species around one atom of another (or same) species. Here, we obtain such data on basic features for a reference case (case of an EOS flow in PMETAC-brush-grafted nanochannels with a smaller electric field) and a perturbed case (case of an EOS flow in PMETAC-brush-grafted nanochannels with a larger electric field) in bins in which the nanochannel half height has been divided into. These datasets are high-dimensional dataset, to which the LDA is applied. This leads to the projection of the data (between the reference and the perturbed states) in a highly separated form on a 1D line. From such LDA calculations, we are able to identify the relative importance of the different basic features in ensuring this separation of the data (between the reference and the perturbed states) on the 1D line. This relative importance of the different basic features is quantified as “importance scores” for the different features, which in turn tell us what to study and where to study. Such knowledge enables us to rapidly identify the key factors responsible for the non-linearly large EOS transport in PMETAC-brush-grafted nanochannels.

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

Elucidating the Gas-Phase Behavior of Nitazene Analog Protomers Using Structures for Lossless Ion Manipulations Ion Mobility-Orbitrap Mass Spectrometry

2-benzylbenzimidazoles, or “nitazenes”, are a class of novel synthetic opioids (NSOs) that are increasingly being detected alongside fentanyl analogs and other opioids in drug overdose cases. Nitazenes can be 20x more potent than fentanyl but are not routinely tested for during postmortem or clinical toxicology drug screens; thus, their prevalence in drug overdose cases may be under-reported. Traditional analytical workflows utilizing liquid chromatography-tandem mass spectrometry (LC-MS/MS) often require additional confirmation with authentic reference standards to identify a novel nitazene. However, additional analytical measurements with ion mobility spectrometry (IMS) may provide a path towards reference-free identification, which would greatly accelerate NSO identification rates in toxicology labs. Presented here are the first IMS and collision cross section (CCS) measurements on a set of fourteen nitazene analogs using a Structures for Lossless Ion Manipulations (SLIM)-Orbitrap MS. All nitazenes exhibited two high intensity baseline-separated IMS distributions, which fentanyls and other drug and drug-like compounds also exhibit. Incorporating water into the electrospray ionization (ESI) solution caused the intensities of the higher mobility IMS distributions to increase the intensities of the lower mobility IMS distributions to decrease. Nitazenes lacking a nitro group at the R1 position exhibited the greatest shifts in signal intensities due to water. Furthermore, IMS-MS/MS experiments showed that the higher mobility IMS distributions of all nitazenes produced fragment ions with m/z 72, 100, and other low intensity fragments while the lower mobility IMS distributions only produced fragment ions with m/z 72 and 100. The IMS, solvent, and fragmentation studies provide experimental evidence that nitazenes potentially exhibit three gas-phase protomers. In conclusion, the cyclic IMS capability of SLIM was also employed to partially resolve four sets of structurally similar nitazene isomers (e.g., protonitazene/isotonitazene, butonitazene/isobutonitazene/secbutonitazene), showcasing the potential of using high-resolution IMS separations in MS-based workflows for reference-free identification of emerging nitazenes and other NSOs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

The Power of Many: An Ensemble Approach to Spectral Similarity

Quantifying the similarity between two mass spectra─a known reference mass spectrum and an unidentified sample mass spectrum─is at the heart of compound identification workflows in gas chromatography–mass spectrometry (GC-MS). The reference spectrum most like the sample is assigned as its identification (provided some quantitative similarity threshold is met, e.g., 80%) and thus accurately measuring similarity is essential. Significant research has gone toward developing metrics for this purpose, each of which has attempted to improve upon existing methods by incorporating GC-MS-specific information (e.g., peak ratios or retention times) or adopting various statistical and algorithmic frameworks. While this active development has led to a plethora of similarity metrics with demonstrated value across different contexts, the unfortunate consequence has been confusion surrounding which metric should be used as a global standard. No such metric is currently accepted as the standard method because different metrics have demonstrated optimal performance in different contexts. In this work, we propose an ensemble approach to spectral similarity scoring that combines the collective information from across existing similarity metrics to form an improved, globally representative similarity metric as a step toward establishing a global standard method. In conclusion, the resulting ensemble metrics are evaluated on over 88,000 spectra of varying complexity and demonstrate improved abilities to accurately rank the correct reference spectrum as the top-matching candidate for a sample relative to the rankings generated by individual similarity scores.

Carbohydrates↗
DOE OSTI2025

Boron isotopic analysis in bulk silicate materials using the Neoma MS/MS MC-ICP-MS

Boron (B) isotopes are a valuable tracer with applications ranging from geological, environmental, and nuclear studies because B isotopic fractionation is highly sensitive to chemical processes yielding distinct isotopic trends in natural and anthropogenic systems. Despite this wide applicability, there remain relatively few measurements on well-described reference materials and in some cases, poor agreement between various methods. We report a method for boron isotope ratio measurement in solution on the Neoma MS/MS MC-ICP-MS specifically targeting bulk silicates. We evaluate the performance of the method and instrument as it relates to the measurement of the absolute boron isotope ratio ( 10 B/ 11 B). The results indicate that the method produces data in agreement with literature values and that the sample–standard bracketing technique is appropriate for the Neoma MS/MS MC-ICP-MS which has been in use for decades on previous generation instruments. Careful tuning of the MS/MS lenses is required to obtain precision comparable to non MS/MS equipped MC-ICP-MS. With careful tuning, internal and external precisions of ∼0.3‰ were achieved. However, when the MS/MS is not properly tuned external precisions exceed 3‰. Nevertheless, our results for IAEA B-6, BCR-2, BHVO-2 and W-2a reference materials overlap the 1σ range of previously reported 10 B/ 11 B. Data are reported for total boron quantities down to a few tens of nanograms. Our procedure yielded blanks as low as 3 ng but up to 29 ng, making blank corrections important for small samples sizes in the few 10s of nanogram range. We report B isotope ratios for AGV-2G, SL-1G, GSC-2G, GSD-2G, GSE-2G, RLS-132, RLS-140, NKT-1G, and T1-G glass reference materials that have not been previously reported in the literature.

Scott, Sean R. [Pacific Northwest National Laborat↗
DOE OSTI2024

Wind Turbine Design Optimization for Hydrogen Production

To help meet the need for inexpensive green fuels, we are working on wind turbine design optimization specifically for hydrogen production. We have thus far achieved a 1.53% decrease in LCOH as compared to a turbine optimized for LCOE using the same code, design variables, and models. We accomplished this by optimizing some components of the wind turbine tower, rotor, and drivetrain design with hydrogen production and costs in the design loop.

hydrogen↗
DOE OSTI2025

Calibration of a broadband x-ray crystal spectrometer using a continuum x-ray source and photon-counting detectors

We report measurements of sensitivity of a broadband (≃20–30 keV) x-ray crystal spectrometer using a bremsstrahlung continuum x-ray source and several detectors, including an energy-discriminating photon-counting point detector (Si drift diode, Amptek Inc.), imaging hybrid photon-counting detectors (Eiger2-Si and Eiger2-CdTe, DECTRIS Ltd.), and image plates (SR type). Sensitivity is defined as a ratio of the crystal-reflected energy-position-dispersed spectrum measured by a given detector to the incident non-dispersed spectrum measured using the energy-discriminating point detector. The sensitivity derived from data measured exclusively by the point detector is considered detector-independent and serves as a reference. The sensitivities derived from data collected with the hybrid photon-counting detectors were matched to the reference using a scale factor of 1.05. The image plate-derived sensitivities required a scale factor of 1.16 to match the reference. Furthermore, the resulting mismatch in the shapes of all measured scaled sensitivities in the range of the spectrometer was ≲±10%, while the mismatch between the shapes of the sensitivities corresponding to the Si-based detectors was ≲±2.5%.

Crystal optics↗
DOE OSTI2026

Quantifying the dislocation content of atomically resolved grain boundary line defects using the Nye tensor

The Nye tensor, which quantifies the density of Burgers vector for a given dislocation line direction, can be effectively used to characterize dislocation content in bulk crystals from atomic-resolution transmission electron microscopy images. The Nye tensor can be calculated from these images, in part because the reference state is simply defined by the lattice of the perfect crystal. The application of the Nye tensor to interfacial line defects, for which the natural reference state is the dichromatic pattern of the two grains in their reference orientation, poses additional challenges. In this work, we present a method that employs the Nye tensor to characterize the edge dislocation content of line defects at grain boundaries from atomic-resolution images. This approach enables us to rapidly characterize all edge dislocation content along a grain boundary. Additionally, the Nye tensor provides information about line defect core structure. Finally, we demonstrate this method on two exemplar defects: a twin boundary disconnection and a facet junction in face-centered cubic Au.

Crystallographic defects↗
DOE OSTI2024

Corrigendum: Simulations of stand-off runaway electron beam termination by tungsten particulates for tokamak disruption mitigation (2024 Nucl. Fusion 64 056019)

In the original article, we inadvertently omitted a reference which previously introduced the concept of tungsten injection for 'Disruption Mitigation in Tokamak Reactor via Reducing the Seed Electrons of Avalanche.' In that reference, the authors have proposed injection of a tungsten cylinder of 80 mm by 8 mm dimensions, by rail guns, to absorb the runaway seed population. This can be contrasted with another interesting idea of using small tungsten pellets coated with a low Z material for depleting the runaway seeds as an option for upgrade of the ITER Disruption Mitigation System. Interested readers are referred to those two papers on the tungsten injection for runaway seed removal/reduction, and the related issue of not shortening the current quench excessively. The application focus of was not on reducing the runaway seeds in the initial Ohmic-to-runaway current conversion phase, but on safe termination of a fully formed and likely decaying runaway beam that is about to scrape off against the first wall, which can be accelerated by vertical displacement events. This scheme thus serves as a last line of defense against potential wall damage. The choice here is locally released tungsten particulates, similar to the previous idea of using tungsten particulates as a dust shield for the divertor. The most significant finding of is that strong pitch angle scattering, in addition to energy attenuation and absorption, of high-energy runaways by tungsten particulates, provides a transport mechanism by which runaways damage of the first wall can be mitigated by reducing and spreading the runaway wall load. We regret the omission in the original article, and thank the authors of the cited article for bringing this matter to our attention. We also find the possibility of using the injected tungsten rod from to terminate the runaways, as opposed to the cloud of tungsten particulates in intriguing. In that context, it is of interest to mention another possibility of a retractable tungsten metal arm that can be swung out for deployment in runaway termination, which would remove the need for post-mitigation recovery of tungsten debris in injection schemes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Progress in pedestal and edge physics: Chapter 3 of the special issue: on the path to tokamak burning plasma operation

This paper describes the extensive progress that has been made in the understanding of tokamak pedestal physics since the 2007 publication of ‘Progress in the ITER Physics Basis’ (Ikeda 2007 Nucl. Fusion 47 E01–S500). It serves as Chapter 3 of the 2025 Nuclear Fusion Special Issue titled ‘On the Path to Tokamak Burning Plasma Operation’ (Campbell et al 2025 Nucl. Fusion ). This review was compiled by the pedestal and edge physics (PEP) community affiliated with the International Tokamak Physics Activity organization. It attempts to collect in one place citations to the majority of published literature on the pedestal physics topics that will be most important for the operation of a future power producing burning plasma tokamak. These include citations to publications describing the physics of the pedestal plasmas in many operating tokamaks worldwide and the pedestal physics projections for several near-term future devices including ITER. Descriptions of experimental results, interpretive modeling and predictive extrapolations are integrated together and comprehensive references are provided. This review is organized around four primary technical sections, viz.: pedestal structure, edge localized mode (ELM) characteristics, ELM control and regimes without large ELMs. Key results from many of the references are described briefly and set into the tokamak burning plasma power plant context. In addition, different perspectives on pedestal physics topics that are currently under debate within the community are also described, to provide guidance on needs for future research. Finally, attempts are made to describe conclusions from all of this progress consistent with discussions by the pedestal physics community at this time. The goal of this review is to provide a useful reference document for pedestal physics researchers going forward toward operation of a burning tokamak fusion plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Analysis of Power-Maximizing Region 2 Controllers for Wind and Marine Turbines

Wind and marine energy are rapidly growing and complementary technologies that share some techniques for simplified modeling and control, particularly in below-rated flow speeds. A turbine operator has several choices of controller for maximizing power in Region 2. The simple and ubiquitous KΩ 2 control law is often effective but limited in its flexibility. Alternative controllers use reference tracking to split the control objectives into a low-bandwidth optimal tip-speed ratio tracking loop to maximize steady-state power and a higher-bandwidth proportional-integral control loop to reject inflow turbulence. Several options exist for identifying the slowly varying optimal set point during operation, based on estimating the inflow velocity or filtering the power or torque signals. This study compares the trade-offs between performance and other design priorities for a few choices of reference-tracking controller in the literature for reference wind and marine turbines. Analysis is performed in the frequency domain using the linearization of each controller, and the impact of turbulent disturbances on the closed-loop system is described. The controllers are simulated in OpenFAST to analyze their performance with higher-order nonlinear turbine dynamics.

17 WIND ENERGY↗
DOE OSTI2024

Multicriteria Measures to Assess the Sustainability of Diets: A Systematic Review

Abstract Context Assessing the overall sustainability of a diet is a challenging undertaking requiring a holistic approach capable of addressing the multicriteria nature of this concept. Objective The aim was to identify and summarize the multicriteria measures used to assess the sustainability characteristics of diets reported at the individual level by healthy adults. Data Sources Articles were identified via PubMed, Scopus, and Web of Science. The search strategy consisted of key words and MeSH terms, and was concluded in September 2022, covering references in English, Spanish, and Portuguese. Data Extraction This systematic review followed the PRISMA guidelines. The search identified 5663 references, from which 1794 were duplicates. Two reviewers independently screened the titles and abstracts of each of the 3869 records and the full-text of the 144 references selected. Of these, 7 studies met the inclusion criteria. Data Analysis A total of 6 multicriteria measures were identified: 3 different Sustainable Diet Indices, the Quality Environmental Costs of Diet, the Quality Financial Costs of Diet, and the Environmental Impact of Diet. All of these incorporated a health/nutrition dimension, while the environmental and economic dimensions were the second and the third most integrated, respectively. A sociocultural sustainability dimension was included in only 1 of the measures. Conclusion Despite some methodological concerns in the development and validation process of the identified measures, their inclusion is considered indispensable in assessing the transition towards sustainable diets in future studies. Systematic Review Registration PROSPERO registration no. CRD42022358824.

Rei, Mariana (ORCID:0000000189453708)↗
DOE OSTI2026

Phase Drifts and Signal Dispersion in Coaxial Cables

Phase reference distribution is a critical challenge in modern linear particle accelerators, such as European Spallation Source (ESS), European X-ray Free Electron Laser (E-XFEL), or Proton Improvement Plan II (PIP-II). Similar issues may also arise in other RF systems that need to synchronize many independent circuits. Achieving low phase drift of the reference signal requires careful selection of cables and their environmental operating conditions. Due to the limited data provided by cable manufacturers, it is necessary to characterize the cable performance. This article investigates the phase drifts in coaxial cables and presents a dedicated measurement methodology. The dispersion characteristics of the cables are also examined. The measurement results of various coaxial cables are presented, along with conclusions and practical guidelines for designers of phase reference distribution lines.

coaxial cables↗
DOE OSTI2026

Versatile High-Gain Low-Noise Readout ASIC for Silicon Microstrip Tracking Detectors

This work presents Turpial, a custom-designed low- power front-end readout ASIC for microstrip silicon sensors. Implemented in 130 nm CMOS technology, the chip integrates 64 identical readout channels, each including a configurable charge-sensitive amplifier, a bipolar pulse shaper, a 32-sample 50 Msps analog memory, and a 12-bit RC-hybrid SAR ADC operating at 1 Msps. To satisfy the target power budget of 5 mW per channel, the architecture employs a time-decoupled readout scheme in which fast transient signals are first captured in the analog memory and subsequently digitized at a lower rate. Turpial supports a wide dynamic range from 1 kℎ+ to 1 Mℎ+ while maintaining low noise performance, targeting an equivalent noise charge (ENC) below 200 𝑒−including the sensor, and providing a maximum gain of 1500 mV/fC. A digital block manages slow control, data acquisition, and data serialization through dual CML 300 Mb/s serializers. In addition, an on-chip reference circuit, based on a sub-1 V bandgap reference and an integrated LDO regulator, eliminates the need for external reference circuitry. Experimental results demonstrate that both the individual building blocks and the fully integrated ASIC meet the design specifications.

Hernandez, Hugo [Stanford University] (ORCID:00000↗
DOE OSTI2025

Transient Stability-Enhancing Method for Grid-Forming Inverters Under Current Limiting

The primary controller of a grid-forming (GFM) inverter governs the internal reference voltage and angle, which enables the inverter to naturally synchronize and share power with the connected grid; however, during disturbances on the grid caused by, e.g., line faults, overloading, or frequency and phase shifts, a GFM inverter can be pushed into a current-limited operation to protect the device against thermal damage. This can lead to a windup of the internal reference frequency generated by the primary controller and cause a total loss of synchronism with the grid. Here, to make the primary controller of GFM inverters more robust against transient instability, this paper proposes a method that manipulates the reference signals governed by the primary controller by introducing the concept of fictitious power. The fictitious power counteracts the integrator windup in the primary controller, which enables the current-limited inverter to conceive a stable operating point. This method is benchmarked against five state-of-the-art GFM inverter stabilization methods to evaluate its stability-enhancing performance. Full-order electromagnetic-transient simulations and experimental results of a hardware inverter test setup validate the benefits of the method to improve the transient stability of GFM inverters in the face of grid disturbances.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Influence of Control and Limiter Schemes on Sequence-Domain Fault Models of Grid-Forming Inverter-Interfaced Distributed Generators

Unlike synchronous generators, the fault response of grid-forming (GFM) inverter-interfaced distributed generators (IIDGs) is notably governed by the selection of control and current limiting strategies rather than inherent physical traits. While recent research has focused on the sequence domain fault model of GFM IIDGs, a research gap exists in elucidating the influence of control and current limiting schemes on this model's characteristics. This article aims to fill this void by examining how different control and current limiting schemes influence the positive and negative sequence impedances in the phasor-domain fault model of GFM IIDGs. This investigation encompasses droop-based, virtual synchronous machine-based, and virtual oscillator-based reference generation controls alongside rotating and stationary reference-frame-based voltage controls. Furthermore, saturation-based, latching-based, circular and virtual impedance-based current limiting schemes are analyzed. To achieve this goal, a thorough numerical simulation study is conducted. Findings indicate that outer reference generation controls exhibit minimal impact. Conversely, the choice of voltage control and various current limiting schemes emerge as the predominant factors shaping the sequence models of GFM IIDGs. These analyses and results are instrumental in devising reliable protection strategies within inverter-based grids, as a comprehensive understanding of electrical elements in the sequence domain is imperative for effective protective measures.

current limiters↗