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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Unraveling the Mechanism of Water-Mediated Sulfur Tolerance via Operando Surface-Enhanced Raman Spectroscopy

While several proton-conducting anode materials have shown excellent tolerance to sulfur poisoning, the mechanism is still unclear due largely to the inability to probe miniscule amounts of sulfur-containing species using conventional surface characterization techniques. Here we present our findings in unraveling the mechanism of water-mediated sulfur tolerance of a proton conductor under operating conditions empowered by surface-sensitive, operando surface-enhanced Raman spectroscopy (SERS) coupled with impedance spectroscopy. Contrary to the conventional view that surface-adsorbed sulfur is removed mainly by oxygen anions, it is found that –SO 4 groups on the surface of the proton conductor are converted to SO 2 by a water-mediated process, as confirmed by operando SERS analysis and density functional theory (DFT)-based calculations. Furthermore, the combination of operando SERS performed on a model electrode and theoretical computation offers an effective approach to investigate into complex mechanisms of electrode processes in various electrochemical systems, providing information vital to achieve the rational design of better electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Characterizing Performance of Freshwater Wetland Methane Models Across Time Scales at FLUXNET-CH 4 Sites Using Wavelet Analyses

Process-based land surface models are important tools for estimating global wetland methane (CH 4 ) emissions and projecting their behavior across space and time. So far there are no performance assessments of model responses to drivers at multiple time scales. In this study, we apply wavelet analysis to identify the dominant time scales contributing to model uncertainty in the frequency domain. We evaluate seven wetland models at 23 eddy covariance tower sites. Our study first characterizes site-level patterns of freshwater wetland CH 4 fluxes (FCH 4 ) at different time scales. A Monte Carlo approach was developed to incorporate flux observation error to avoid misidentification of the time scales that dominate model error. Our results suggest that (a) significant model-observation disagreements are mainly at multi-day time scales (<15 days); (b) most of the models can capture the CH 4 variability at monthly and seasonal time scales (>32 days) for the boreal and Arctic tundra wetland sites but have significant bias in variability at seasonal time scales for temperate and tropical/subtropical sites; (c) model errors exhibit increasing power spectrum as time scale increases, indicating that biases at time scales <5 days could contribute to persistent systematic biases on longer time scales; and (d) differences in error pattern are related to model structure (e.g., proxy of CH 4 production). Our evaluation suggests the need to accurately replicate FCH 4 variability, especially at short time scales, in future wetland CH 4 model developments.

58 GEOSCIENCES↗
DOE OSTI2022

The eROSITA Final Equatorial-Depth Survey (eFEDS): The AGN catalog and its X-ray spectral properties

The eROSITA Final Equatorial Depth Survey (eFEDS), observed with eROSITA ahead of its planned 4-yr all-sky survey, is the largest contiguous-field X-ray survey at present. It yielded a large sample of X-ray sources with very rich multiband photometric and spectroscopic coverage. We present here the eFEDS active galactic nuclei (AGN) catalog and the eROSITA X-ray spectral properties of the eFEDS sources. Using a Bayesian method, we performed a systematic X-ray spectral analysis for all the eFEDS sources. We adopted multiple spectral models, including single-component power-law or hot-plasma models and double-component models of a power law plus soft excess. We investigated the capacity of eROSITA X-ray spectra for constraining AGN spectral shapes through a detailed analysis of the posterior parameter probability distribution functions. Hierarchical Bayesian modeling was used to recover the spectral parameter distribution of the sample. The source fluxes and luminosities were measured from the posterior of the spectral fitting. The eFEDS AGN catalog (22 079 sources) comprises ~80% of the eFEDS point sources. Despite a large number of faint sources, our spectral fitting provides reasonable measurements of spectral shapes and intrinsic luminosities for a majority of the sources. Because of sample selection bias, this AGN catalog is dominated by X-ray unobscured sources, with an obscured (logN H > 21.5) fraction of 8%; the power-law emission of the hot corona is also relatively soft, with a typical slope of 2.0. For type-I AGN, the X-ray emission is well correlated with the UV emission with the usual anticorrelation between the X-ray to UV spectral slope α OX and the UV luminosity. The X-ray spectral properties measured with various models are presented for all the eFEDS sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Probabilistic R&D Portfolio Management Applied to Energy Storage

Here this paper proposes a methodology to analyze the potential of several alternative technologies in advancing a research and development portfolio. The methodology considers technology maturation, use case requirements, performance goals, cost projections, and existing research and development (R&D) efforts to predict the impact of various R&D investment tracks across several energy storage technologies. Technology maturation and cost projections are derived from a probabilistic Monte Carlo simulation, yielding results that incorporate uncertainty in modeling the impact of future R&D. This framework allows the researcher to perform a robust sensitivity analysis to uncover critical pathways and areas where investment will have a high impact.

25 ENERGY STORAGE↗
DOE OSTI2020

Combined search for neutrinos from dark matter self-annihilation in the Galactic Center with ANTARES and IceCube

In this work, we present the results of the first combined dark matter search targeting the Galactic Centre using the ANTARES and IceCube neutrino telescopes. For dark matter particles with masses from 50 to 1000 GeV, the sensitivities on the self-annihilation cross section set by ANTARES and IceCube are comparable, making this mass range particularly interesting for a joint analysis. Dark matter self-annihilation through the $\tau^+\tau^-$, $\mu^+\mu^-$, $b\bar{b}$ and $W^+W^-$ channels is considered for both the Navarro-Frenk-White and Burkert halo profiles. In the combination of 2,101.6 days of ANTARES data and 1,007 days of IceCube data, no excess over the expected background is observed. Limits on the thermally-averaged dark matter annihilation cross section $\langle\sigma_A\upsilon\rangle$ are set. These limits present an improvement of up to a factor of two in the studied dark matter mass range with respect to the individual limits published by both collaborations. When considering dark matter particles with a mass of 200 GeV annihilating through the $\tau^+\tau^-$ channel, the value obtained for the limit is $7.44 \times 10^{-24} \text{cm}^{3}\text{s}^{-1}$ for the Navarro-Frenk-White halo profile. For the purpose of this joint analysis, the model parameters and the likelihood are unified, providing a benchmark for forthcoming dark matter searches performed by neutrino telescopes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Inverter Model Validation and Calibration Using Phasor Measurement Unit Data

As the penetration of inverter-based renewable energy resources increases in the power grid, especially at the distribution and microgrid levels, the need to accurately represent them in planning studies increases as well. However, due to the lack of well-established standard procedures, and vendor reluctance towards the detailed sharing of proprietary models, automated dynamic model validation and parameter calibration tools for inverter based resources (IBRs) remain scarce. This work presents a model validation and parameter calibration platform for representing IBRs with generic phasor-domain models. Phasor measurements of power system events are used for continuous validation using the data playback method, and model parameters are re-calibrated if a significant mismatch between measurements and model response is observed. Unique features of the proposed platform include- (a) an iterative Bayesian optimization approach towards parameter calibration to address a possible mismatch between the structures of generic models implemented in simulation softwares and actual commercial inverters, (b) error metrics designed to account for a possible mismatch between the time resolution of simulation and measurements, and (c) analysis of the measurement-simulation mismatch to provide guidance to engineering personnel regarding model shortcomings. The performance of the platform has been illustrated using both simulated data and field measurements to validate/calibrate inverter models in GridLAB-D.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Computational Analysis of Anode and Cathode Structuring Effects on Charge and Discharge in Graphite|LiNi 0.6 Mn 0.2 Co 0.2 O 2 Batteries

Structured electrodes (SEs) improve the rate capability of Lithium-ion batteries by engineering micrometer-scale electrolyte regions into the electrode, promoting rapid ionic transport. Prior research has focused on structuring one electrode (anode or cathode) with an analysis on either the charge or discharge performance. We present a holistic study using three-dimensional models to investigate the isolated effects of structuring either electrode and the combined effects of structuring both electrodes on the charge and discharge capacity of single-layer cells at 4 C and 6 C. Volumetric and gravimetric discharge energy density (Wh/L stack and Wh/kg stack ) and charge capacity (Ah/kg stack and Ah/L stack ) are evaluated for multi-layer pouch cell stacks. Pairing SE anodes with SE cathodes demonstrated improvements up to 15% in discharge Wh/kg stack and up to 33% in charge Ah/kg stack over a conventional cell; Energy required to charge per Ah/kg stack was improved by 13%–14%. SE cathodes paired with a conventional anode exhibited improvements of 0.3%–22% across all performance metrics evaluated. Conversely, pairing a SE anode with a conventional cathode demonstrated improved charge capacity up to 13% but showed a 2%–23% lower discharge energy density. The importance of aligning SEs in a cell from a performance and manufacturing perspective is also analyzed.

25 ENERGY STORAGE↗
DOE OSTI2022

Quantifying the Impacts of Grain-scale Heterogeneity on Mechanical Response

Driven by the exceedingly high computational demands of simulating mechanical response in complex engineered systems with finely resolved finite element models, there is a critical need to optimally reduce the fidelity of such simulations. The minimum required fidelity is constrained by error tolerances on the simulation results, but error bounds are often impossible to obtain a priori. One such source of error is the variability of material properties within a body due to spatially non-uniform processing conditions and inherent stochasticity in material microstructure. This study seeks to quantify the effects of microstructural heterogeneity on component- and system-scale performance to aid in the choice of an appropriate material model and spatial resolution for finite element analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Laser Powder Bed Fusion of Steels for Nuclear Applications

This report provides an update on laser powder bed fusion of steels for nuclear applications. This report is a Milestone 3 deliverable in FY2024, under work package CT-24AN130401 to support research and qualification activities supported by the Advanced Materials and Manufacturing Technologies (AMMT) program here at Argonne National Laboratory (ANL). Continuing from FY23, the focus of FY24 for ANL includes further optimization of process parameters for three alloys: A709, G91, G92. The work package also includes fabricating test samples to conduct a thorough microstructural analysis and perform preliminary mechanical testing. For the same, we have used CALPHAD-based thermodynamic kinetic modeling to optimize the experimental activities.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Organic Rankine Cycle Integration and Optimization for High Efficiency CHP Genset Systems (Final Technical Report)

This project successfully advanced the integration of Organic Rankine Cycle (ORC) technology with reciprocating engine–based combined heat and power (CHP) systems to improve electrical efficiency, total CHP efficiency, and grid-responsive operation. Over three budget periods, the work progressed from high-temperature ORC component development and thermodynamic model validation to next-generation system design, working fluid transition, and techno-economic analysis. Key technical accomplishments include development and validation of a thermodynamic model capable of accurately predicting ORC performance across an expanded temperature and pressure envelope; successful identification and validation of low-global-warming-potential (GWP) working fluids—most notably R1233zd(E)—as viable replacements for R245fa; and demonstration of scalable ORC architectures suitable for integration with 1–20 MW class reciprocating engines. These advances enable flexible CHP configurations that can increase electrical output while maintaining high overall utilization of available thermal energy. The project also produced a clean-sheet design for a next-generation ORC system targeting substantially higher power output per unit, supported by detailed component selection, heat exchanger evaluation, and system-level modeling. Techno-economic analyses indicate that ORC-enabled flexible CHP systems can meet or exceed Department of Energy (DOE) efficiency targets while providing value to both facility operators and the electric grid.. Late-stage testing of the largest next-generation ORC prototype identified limitations related to pump net positive suction head (NPSH) requirements and condenser flooding under certain operating conditions. Although these issues constrained full validation of that configuration within the project timeframe, they provided clear and actionable design guidance for future system refinements. Importantly, validated modeling, smaller-scale testing, and working fluid evaluations confirmed the technical viability of the overall approach. In aggregate, this project met its core objectives by establishing validated design tools, de-risking key ORC technologies for CHP applications, and defining a credible pathway toward commercialization of flexible, high-efficiency CHP systems. The results form a strong foundation for continued development and deployment beyond the conclusion of the DOE-funded effort.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Understanding the use intention and influencing factors of telerehabilitation in people with rehabilitation needs: a cross-sectional survey

Objective This study aimed to investigate the use intention and influencing factors of telerehabilitation in people with rehabilitation needs. Methods This cross-sectional survey recruited a total of 183 participants with rehabilitation needs from May 2022 to December 2022. Sociodemographic and medical data were collected by a structured questionnaire. The factors influencing the use intention of telerehabilitation were measured by the extended Unified Theory of Acceptance and Use of Technology (UTAUT) model. Multiple hierarchical regression analyses were performed. Results A total of 150 valid questionnaires were included for analysis. The results indicated that the use intention of telerehabilitation was overall high in people with rehabilitation needs. Health condition ( β = −0.21, p = 0.03), performance expectancy ( β = 0.21, p = 0.01), facilitating conditions ( β = 0.25, p = 0.03), perceived trust ( β = 0.25, p < 0.01), and self-efficacy ( β = 0.19, p = 0.04) were significant factors influencing the use intention of telerehabilitation. Conclusion Overall, the use intention of telerehabilitation is high in individuals with rehabilitation needs. Health conditions, performance expectancy, facilitating conditions, perceived trust, and self-efficacy are important factors influencing the use intention of telerehabilitation in individuals with rehabilitation needs.

Wang, Mao-Yuan↗
DOE OSTI2021

An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

Isopropanol has potential as a future bio-derived fuel and is a promising substitute for ethanol in gasoline blends. Even so, little has been done in terms of high-temperature chemical kinetic speciation studies of this molecule. To this end, experiments were conducted in a shock tube using simultaneous CO and H2O laser absorption measurements. Water and CO formation during isopropanol pyrolysis was also examined at temperatures between 1127 and 2162 K at an average pressure of 1.42 atm. Species profiles were collected at temperatures between 1332 and 1728 K and at an average pressure of 1.26 atm for equivalence ratios of 0.5, 1.0, and 2.0 in highly diluted mixtures of 20% helium and 79.5% argon. Species profiles were also compared to four modern C3 alcohol mechanisms, including the impact of recent rate constant measurements. The Li et al. (2019) and Saggese et al. (2021) models both best predict CO and water production under pyrolysis conditions, while the AramcoMech 3.0 and Capriolo and Konnov models better predict the oxidation experimental profiles. Additionally, previous studies have collected ignition delay time (τign) data for isopropanol but are limited to low pressures in highly dilute mixtures. Therefore, real fuel–air experiments were conducted in a heated shock tube with isopropanol for stoichiometric and lean conditions at 10 and 25 atm between 942 and 1428 K. Comparisons to previous experimental results highlight the need for real fuel–air experiments and proper interpretation of shock-tube data. The AramcoMech 3.0 model over predicts τign values, while the Li et al. model severely under predicts τign. The models by Capriolo and Konnov and Saggese et al. show good agreement with experimental τign values. A sensitivity analysis using these two models highlights the underlying chemistry for isopropanol combustion at 25 atm. Additionally, modifying the Li et al. model with a recently measured reaction rate shows improvement in the model’s ability to predict CO and water profiles during dilute oxidation. Finally, a regression analysis was performed to quantify τign results from this study.

09 BIOMASS FUELS↗
DOE OSTI2021

Design Space Exploration of Emerging Memory Technologies for Machine Learning Applications

Memory design space exploration methods study memory systems’ performances and limitations before implementation. The computer memory design space has grown exponentially because of the enormous growth of memory types, memory controllers, and application software. Computer simulators are commonly used for memory design space exploration. However, complex memory simulations take an enormous amount of time. Hence, in this paper, we proposed a machine learning-based design space exploration method for dynamic random-access memory and non-volatile memory systems. We applied our method to the CosmoGAN and LeNet applications to predict the following six memory response parameters: (i) bandwidth, (ii) power, (iii) average latency, (iv) average total latency, (v) memory reads, and (vi) memory writes. Our experimental results show that machine learning models can predict memory response parameter values faster than simulations. We used support vector machine, random forest, and gradient boosting machine learning models. We observed that the support vector machine provides better performance for bandwidth, average latency, and average total latency. The random forest model works better for memory reads and writes. The gradient boosting model provides superior prediction performance for power. We provide a detailed discussion on learning curve characteristics, error analysis, and memory type recommendation.

Hasan, S M Shamimul↗
DOE OSTI2024

Improving and Automating Building Model Data Exchange

There are many instances throughout a project’s lifecycle where there arises a need for quick and accurate risk assessment of building designs. For example, an unexpected design change during construction may necessitate structural engineers to perform a seismic risk assessment on analytical models of the updated building design using high fidelity structural analysis software, such as ANSYS or Abaqus. However, the efficiency of such workflows often depends upon the interoperability of architectural design software and structural analysis software. When the quality of this interoperability is lacking or even non-existent, the efficiency of virtual engineering workflows is hampered, which increases project costs. A McGraw Hill industry survey of professional users of Building Information Modeling (BIM) technologies found that there is high demand for BIM interoperability for structural analysis, but that the value/difficulty ratio is currently too low for practical use. There have been efforts by the academic community to facilitate model data exchange between the architectural design and structural analysis domains, but such solutions have not been widely adopted by industry, face technical challenges, and oftentimes are limited in applicability for users of various BIM software. Therefore, INL is developing capabilities to improve, automate, and generalize model data exchange between architectural BIM software (e.g., Revit) and structural analysis software (e.g., SAP2000, ANSYS). The goal is to help expedite and automate as much of the pre-processing step for creating analytical models in finite element analysis software as reasonably as possible. Such a "BIM-to-FEA" conversion tool should provide direct benefit to end-users through accuracy, automation, quick turn-around, and wide applicability. To generalize the application of this BIM-to-FEA conversion tool and increase its useability among the many different commercial BIM software currently used by industry, the program is being developed with the concept of openBIM. OpenBIM is the application of non-proprietary, open data standards that allow for BIM model data exchange in a format that is accessible, retainable, and useable for all users. The most widely used open, non-proprietary data exchange format for BIM is the Industry Foundation Classes (IFC) schema. IFC is developed by buildingSMART international and is ISO certified (ISO 16739-1:2018). The BIM-to-FEA conversion tool is being developed for compatibility with typical commercial building designs of steel framed structures. The tool is currently capable of importing architectural BIM data of framed building structures, recognizing and extracting the aspects of the model that are required for structural analysis, adjusting the connectivity of frame members, and finally exporting to an analytical model stored in the IFC format. The exported IFC analytical model can then be imported into various openBIM compliant software, such as SAP2000. Such capabilities have already been tested on commercial software, as shown above, and continue to be improved. Work is underway to test the conversion on various commercial BIM software, develop a user-friendly interface, incorporate the program into the broader DeepLynx data warehouse project being developed by INL, and to eventually open-source the tool for the benefit of the community. Future development of the tool envisions the ability for efficient iterative risk assessment of generative building designs, all within a workflow utilizing open-source tools. One such open-source tool will be MOOSE, an advanced finite element analysis tool developed at INL. The conversion tool will also branch out from typical commercial building designs and will aim to incorporate nuclear construction. The aim will be to convert both structural and non-structural components of nuclear facilities, such as curved concrete containment structures and piping systems, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

On the mechanical behavior of a Nb 3 Sn superconducting coil during a quench: Two-dimensional finite element analysis of a quench heater protected magnet

New high-field accelerator magnets based on $Nb_3Sn$ superconductors are pushing the boundaries of magnet design and quench protection towards new limits. While their large stored energies and current densities result in a very challenging scenario for magnet protection, their great electromagnetic forces create also new requirements in terms of magnet design and stress management techniques. Furthermore, the strain sensitivity of $Nb_3Sn$ cables turns the electro-mechanical limits of the conductor into a parameter of the highest importance, where conductor degradation becomes a critical aspect in magnet operation. The coupling of all the above-mentioned considerations during quench is a case of special interest that adds further complexity to the design of $Nb_3Sn$ magnets. The objective of this paper is to provide a complete two-dimensional investigation of the coil and magnet structure mechanics during a quench event. Here, the analysis is performed using a combination of finite element codes that provide the necessary input for the mechanical study. The core of the modelling strategy relies on a thermal-electric model, whose results are directly used as loads in the mechanical simulation. In doing so, the stress evolution during and after a quench is obtained. We focus for this time in the analysis of a quench heater protected magnet, where dynamic effects are of less importance in contrast to other protection systems like CLIQ.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Enhanced dynamic contingency analysis for power systems

The present disclosure describes systems and techniques that enhance effectiveness and efficiency of a contingency analysis tool that is used for studying the magnitude and likelihood of extreme contingencies and potential cascading events across a power system. The described systems and techniques include deploying the contingency analysis tool in a high-performance computing (HPC) environment and incorporating visual situational awareness approaches to allow power system engineers to quickly and efficiently evaluate multiple power system simulation models. Furthermore, the described systems and techniques include the power system contingency-analysis tool calculating and coordinating protection element settings, as well as assessing controls of the power system using small-signal nomograms, allowing power system engineers to more effectively comprehend, evaluate, and analyze causes and effects of cascading events against a topology of a power system.

Samaan, Nader A.↗
DOE OSTI2022

Flexible Siting Criteria and Staff Minimization for Micro-Reactors

The economic potential of micro-reactors is vast and underestimated. Commonly-emphasized applications include niche markets such as remote communities, mines and military bases. However, micro-reactors could be used as flexible energy generators also for larger markets, such as mobile and containerized agriculture and manufacturing facilities, district heating, micro-grids for data centers, sea ports, airports and hospitals. The implication is that micro-reactors may have to be deployed also in non-remote locations. Successful implementation of micro-reactors needs a navigable and predictable licensing process, technology-appropriate siting restrictions, risk-informed emergency and safety requirements, and practical operating and maintenance requirements. The primary goal of this project was to develop siting criteria that are tailored to micro-reactors deployable in densely-populated areas, e.g., urban environments. To achieve that goal, we compared the characteristics of the MIT research reactor (MITR) with those of leading micro-reactor concepts (e.g., eVinci, USNC, Aurora), and evaluated whether and how the MITR design basis (e.g., inherent safety features, engineered safety systems, source term, emergency planning and emergency operating procedures) and associated regulations may be applicable to these new micro-reactors as well. What makes MITR a unique analogue in this context is its small power rating (6 MWt) and physical size, mode of operations (24/7 with a somewhat more commercial flavor than typical university reactors), and especially its urban location. Of course significant differences exist, such as mission (power production vs. research) and the reactor design itself. Leveraging the MITR experience, this project was able to generate criteria that will allow micro-reactors to realize their full economic potential as flexible heat and electricity generators for a diverse portfolio of applications in non-remote locations. As such, the outcome of this project might encourage investment in and use of micro-reactors. A second goal of the project was to conceptualize a model of operations for micro-reactors that would minimize the staffing requirements, and thus reduce the cost of electricity and heat generated by these systems. Here too our approach was to systematically review the MITR experience and requirements, as well as survey the innovations in autonomous control technologies and monitoring (e.g., advanced sensors, drones, robotics, AI) that would permit a dramatic reduction in staffing at future micro-reactor installations. The scope of work was expanded after the start date to include also an evaluation of micro-reactor security, using the so-called consequence-based analysis, and the development of a methodology to perform dynamic risk assessment for micro-reactors, using system theory and modeling and simulation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗