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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Shock-induced amorphization in silicon carbide

While silicon carbide (SiC) has been predicted to undergo pressure-induced amorphization, the microstructural evidence of such a drastic phase change is absent as its brittleness usually prevents its successful recovery from high-pressure experiments. In this paper we report on the observation of amorphous SiC recovered from laser-ablation-driven shock compression with a peak stress of approximately 50 GPa. Transmission electron microscopy reveals that the amorphous regions are extremely localized, forming bands as narrow as a few nanometers. In addition to these amorphous bands, planar stacking faults are observed. Large-scale non-equilibrium molecular dynamic simulations elucidate the process and suggest that the planar stacking faults serve as the precursors to amorphization. Finally, our results suggest that the amorphous phase produced is a high-density form, which enhances its thermodynamical stability under the high pressures combined with the shear stresses generated by the uniaxial strain state in shock compression.

36 MATERIALS SCIENCE↗
DOE OSTI2019

ICAT: A numerical scheme to minimize numerical diffusion in advection-dispersion modeling and its application in identifying flow channeling

The advection-dispersion equation for scalar transport is essential for the numerical modeling of many fluid dynamics problems. However, solutions from numerical schemes always suffer from numerical diffusion and/or oscillation. In this study, we develop an Intra-Cell Advection Tracking (ICAT) scheme to minimize numerical diffusion and preserve monotonicity for advection-dispersion modeling. The key idea is to introduce “queues” in each discretized cell, and using a sequential transport rule and a flow distribution mechanism to track the scalar transport in these queues temporally and spatially. The capability and limitations of ICAT are first investigated through three test cases. Compared with the results obtained from other numerical schemes, the results from ICAT show substantially reduced numerical diffusion and agree better with analytical solutions. We also employ ICAT to simulate the transport process of a conservative tracer in a fracture with a highly heterogeneous aperture distribution. We report discrete flow channels in the fracture are better discerned by ICAT than by other numerical schemes, indicating the suitability of ICAT for modeling tracer transport in channelized flow fields.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

SPARTA: A flux adjustment methodology to interpret complex experiments

For the accurate determination of reactivity from a detector count rate, correction of spatial effects is of prime importance. This spatial correction is often provided using simulation methodologies, but this may introduce a bias if the result of the experiment is also used as input data for the simulation. Here, this work presents a flux adjustment methodology able to infer experimental reactivity and correction of spatial effects without the need for a simulation. It can process the signal from a complex experiment such as a heat balance measurement in the TREAT reactor, where control rods are continuously adjusted to maintain a constant power. In the present work, this methodology successfully computed the reactivity and the local spatial variation of the flux of a generated signal. It also proved to be robust against noise and errors on kinetic parameters and provides a credible interpretation of a heat balance experiment in TREAT. Efficiency of flux adjustment methods for complex experiment enable a better experiment interpretation less reliant on nuclear data evaluation.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Microstructural dependence of defect formation in iron-oxide thin films

In this report passivating iron-oxide films are grown atop iron films simulating the corrosion process in a nuclear reactor environment. Two oxide films grown via physical vapor deposition at 600 °C and room temperature exhibited dense-epitactic and columnar-polycrystalline, microstructures respectively. A third oxide film grown in open air at 600 °C exhibited an eqiuaxed, porous morphology. Cubic maghemite and magnetite phases in each oxide film were identified via grazing incidence X-ray diffraction. Positron annihilation spectroscopy was used to characterize point defects and measure their depth and size distributions in each oxide layer and showed a range of average positron lifetimes from 0.23 ns in the high temperature, vapor deposited film, 0.35 ns in the room temperature-grown film, and 0.31 ns in the thermally grown oxide. These data indicate that the film morphology, which varies greatly in these films, leads to very different defect content. Finally, four-dimensional scanning transmission electron microscopy was used to measure the internal stress of each film and was correlated to the strain state presented in the X-ray diffraction spectra. The defect formation in each film is reasoned through using a thin film growth model.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Evaluating the impact of aquifer layer properties on geomechanical response during CO2 geological sequestration

Numerical models play an essential role in understanding the facts of carbon dioxide (CO2) geological sequestration in the life cycle of a storage reservoir. We present a series of test cases that reflect a broad and realistic range of aquifer reservoir properties to systematically evaluate and compare the impacts on the geomechanical response to CO2 injection. In this study, a coupled hydro-mechanical model was introduced to simulate the sequestration process, and a quasi-Monte Carlo sampling method was introduced to efficiently sample the value of aquifer properties and geometry parameters. Aquifer permeability was found to be of significant importance to the geomechanical response to the injection. To study the influence of uncertainty of the permeability distribution in the aquifer, an additional series of tests is presented, based on a default permeability distribution site sample with various distribution deviations generated by the Monte Carlo sampling method. The results of the test series show that different permeability distributions significantly affect the displacement and possible failure zone.

Bao, Jie↗
DOE OSTI2021

Ignition delay times of NH 3 /DME blends at high pressure and low DME fraction: RCM experiments and simulations

Here, autoignition delay times of ammonia/dimethyl ether (NH 3 /DME) mixtures were measured in a rapid compression machine with DME fractions of 0, 2 and 5 and 100% in the fuel. The measurements were performed at equivalence ratios $\varphi$= 0.5, 1.0 and 2.0 and pressures in the range 10–70 bar; depending on the fuel composition, the temperatures after compression varied from 610 K to 1180 K. Admixture of DME is seen to have a dramatic effect on the ignition delay time, effectively shifting the curves of ignition delay vs. temperature to lower temperatures, up to ~250 K compared to pure ammonia. Two-stage ignition is observed at $\varphi$= 1.0 and 2.0 with 2% and 5% DME in the fuel, despite the pressure being higher than that at which pure DME shows two-stage ignition. At $\varphi$= 0.5, a reproducible pre-ignition pressure rise is observed for both DME fractions, which is not observed in the pure fuel components. A novel NH 3 /DME mechanism was developed, including modifications in the NH 3 subset and addition of the NH 2 + CH 3 OCH 3 reaction, with rate coefficients calculated from ab initio theory. Simulations faithfully reproduce the observed pre- ignition pressure rise. While the mechanism also exhibits two-stage ignition for NH 3 /DME mixtures, both qualitative and quantitative improvement is recommended. The overall ignition delay times for ammonia/DME mixtures are predicted well, generally being within 50% of the experimental values, although reduced performance is observed for pure ammonia at $\varphi$= 2.0. Simulating the ignition process, we observe that the DME is oxidized much more rapidly than ammonia. Analysis of the mechanism indicates that this ‘early DME oxidation’ generates reactive species that initiate the oxidation of ammonia, which in turn begins heat release that raises the temperature and accelerates the oxidation process towards ignition. The reaction path analysis shows that the low-temperature chain-branching reactions of DME are important in the early oxidation of the fuel, while the sensitivity analysis indicates that several reactions in the oxidation of DME, including cross reactions between DME and NH 3 species presented here, are critical to ignition, even at fractions of 2% DME in the fuel.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Harnessing graph convolutional neural networks for identification of glassy states in metallic glasses

Graph Convolutional Neural Networks (GCNNs) have emerged as powerful tools for analyzing materials. In this study, we employ GCNNs to examine structural characteristics of CuZr metallic glasses (MGs) and identify their states. We use molecular dynamics to simulate the quenching process of CuZr, using cooling rates ranging from 10 9 to 10 15 K/s, to produce six unique glassy states. For each state, we create a dataset comprising 1,800 distinct samples. We evaluate the effectiveness of various GCNNs, including Graph Attention Neural Network (GANN), Graph Sample and AggreGatE (GraphSAGE), Graph Isomorphism Network (GIN), and Relational Graph Convolutional Neural Network (RGCN). GANN and GraphSAGE demonstrate comparable performance, achieving an overall accuracy of 81% in classifying the MG states. Furthermore, these results underscore the potential of GCNNs to detect subtle structural variances in disordered materials and point to broader application of deep learning in the analysis of MGs and other amorphous substances.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mesoscale modeling of restructuring in high burnup UO 2 fuel

Here, this work aims to simulate the restructuring behavior observed in different regions of high burnup fuel, providing a first-of-its-kind restructuring model for the dark zone and rim region of high-burnup UO 2 fuel. We employed a grand-potential-based phase-field model to concurrently evaluate subgrain formation and the growth of fission gas bubbles within the fuel. An energy-based subgrain formation criterion was introduced to simulate the restructuring process. The effects of different initial conditions and different modeling parameters were systematically studied to capture how each of these parameters influences the characteristics of the restructured fuel. Subgrain formation was observed to begin around existing fission gas bubbles and proceed toward triple junctions, grain boundaries, and grain interiors. Restructuring was demonstrated to be influenced by a combination of initial dislocation densities, burnup rate, subgrain formation rate, and temperature. Under a given subgrain formation rate, the rate of restructuring increases with rising fuel temperature. A restructuring bias was observed within the microstructure, due to the variation in defect accumulation when comparing different grains. Microstructures corresponding to the dark zone and rim region can be obtained by parameterizing the model with the appropriate defect production rate, as determined based on the burnup rate and temperature. Furthermore, bubble size and distribution do not significantly affect the rate of restructuring. The predicted microstructures are consistent with experimental observations of the restructured regions. Finally, we present a correlation demonstrating the evolution of the restructuring volume fraction as a function of local burnup.

UO2↗
DOE OSTI2015

Responses of estuarine circulation and salinity to the loss of intertidal flats – A modeling study

Intertidal flats in estuaries are coastal wetlands that provide critical marine habitats to support wide ranges of marine species. Over the last century many estuarine systems have experienced significant loss of intertidal flats due to anthropogenic impacts. This paper presents a modeling study conducted to investigate the responses of estuarine hydrodynamics to the loss of intertidal flats caused by anthropogenic actions in Whidbey Basin of Puget Sound on the northwest coast of North America. Changes in salinity intrusion limits in the estuaries, salinity stratification, and circulation in intertidal flats and estuaries were evaluated by comparing model results under the existing baseline condition and the no-flat condition. Model results showed that loss of intertidal flats results in an increase in salinity intrusion, stronger mixing, and a phase shift in salinity and velocity fields in the bay front areas. Model results also indicated that loss of intertidal flats enhances two-layer circulation, especially the bottom water intrusion. Loss of intertidal flats increases the mean salinity but reduces the salinity range in the subtidal flats over a tidal cycle because of increased mixing. Salinity intrusion limits extend upstream in all three major rivers discharging into Whidbey Basin when no intertidal flats are present. Changes in salinity intrusion and estuarine circulation patterns due to loss of intertidal flats affect the nearshore habitat and water quality in estuaries and potentially increase risk of coastal hazards, such as storm surge and coastal flooding. Furthermore, model results suggested the importance of including intertidal flats and the wetting-and-drying process in hydrodynamic simulations when intertidal flats are present in the model domain.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Phenological variation decreased carbon uptake in European forests during 1999–2013

A number of studies have suggested that the duration of a growing season has significantly lengthened during the past decades, but the connections between phenology variability and the terrestrial carbon cycle are far from clear. In this study, we used a process-based ecosystem simulation model, BIOME-BGC, to investigate spatio-temporal variation in phenology and its impacts on carbon fluxes in European forests during 1999–2013. We found that the start of vegetation growing season advanced on average by 0.22 ± 0.55 d yr -1 and the length of growing season extended on average by 0.42 ± 0.86 d yr -1 for the period 1999–2013. Model simulations indicated that European forests acted as a weak carbon (C) sink with a mean value of 0.27 Tg C yr -1 (1 Tg = 10 12 g) during 1999–2013. Phenological variation lowered the net ecosystem exchange (NEE) by 3.99 Tg C for the same period, and this could be explained by the opposing effect of enhanced heterotrophic respiration directly induced by the extension of growing season. NEE effects were negatively correlated with heterotrophic respiration (R 2 = 0.43), and one Tg increase in the heterotrophic respiration decreased NEE by 2.28 Tg C. The implications for the practical management is that a climate change will result in a significant change of selection pressure, and that phenology is a major aspect of tree functioning that will need adjusting for a future climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Differential retention and release of CO 2 and CH 4 in kerogen nanopores: Implications for gas extraction and carbon sequestration

Methane (CH 4 ) and carbon dioxide (CO 2 ), the two major components generated from kerogen maturation, are stored dominantly in nanometer-sized pores in shale matrix as (1) a compressed gas, (2) an adsorbed surface species and/or (3) a species dissolved in pore water (H 2 O). In addition, supercritical CO 2 has been proposed as a fracturing fluid for simultaneous enhanced oil/gas recovery (EOR) and carbon sequestration. A mechanistic understanding of CH 4 -CO 2 -H 2 O interactions in shale nanopores is critical for designing effective operational processes. Using molecular simulations, we show that kerogen preferentially retains CO 2 over CH 4 and that the majority of CO 2 either generated during kerogen maturation or injected in EOR will remain trapped in the kerogen matrix. The trapped CO 2 may be released only if the reservoir pressure drops below the supercritical CO 2 pressure. When water is present in the kerogen matrix, it may block CH 4 release. Furthermore, the addition of CO 2 may enhance CH 4 release because CO 2 can diffuse through water and exchange for adsorbed methane in the kerogen nanopores.

03 NATURAL GAS↗
DOE OSTI2021

An Experimental Study of the Solubility of Rare Earth Chloride Salts (La, Nd, Er) in HCl Bearing Water Vapor from 350 – 425 °C

In this work, the solubilities of the rare earth chlorides REECl 3 , where REE = (La, Nd, Er), were measured in HCl bearing water vapor from 350 – 425°C with water partial pressures ranging from 8 – 170 bar. Solubility data were fit to the Pitzer-Pabalan quasi-chemical model in order to extract thermodynamic parameters for the formation of the gaseous REE-chloride-water clusters REECl 3 (H 2 O) n . The data show that the solubility of the REE chlorides are orders of magnitude higher than salts such as NaCl or CuCl at low water fugacities, despite their sublimation energies being substantially higher. This enhanced solubility is likely due to the high enthalpy associated with binding a single water molecule to form the species REECl 3 (H 2 O), with derived enthalpies ranging from –378 to –465 kJ/mol. Addition of further water molecules to form higher order clusters (n > 1) involves enthalpy changes of ~ -20 kJ/mol, and are in effect thermodynamically suppressed over the temperature range 350 – 425°C. Despite the enhanced solubility of small REECl 3 water clusters, simulations of boiling processes demonstrate that the REE show highly conservative behavior, partitioning strongly into the dense aqueous phase. Not surprisingly, the presence of phosphates in the system makes this effect even more pronounced, completely immobilizing the REE. This would reduce transport in both the vapor and aqueous phase to negligible levels. However, we suggest that vapor phase transport of the REE may play a significant role in systems having a relatively low partial pressure of water (below the saturation point), where the relatively high stability of the first hydrated REE chloride clusters (REECl 3 (H 2 O) and REECl 3 (H 2 O) 2 ) will give a preference for gas transport of the REE relative to other elements. This can likely happen in systems involving a gas/melt exchange in fumarolic exhalations, where water vapor discharges at relatively low (close to atmospheric) pressures.

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

Nature-inspired lotus-shaped fins combined with hybrid nanoparticles and metal foam for high-performance latent heat thermal energy storage

Latent heat thermal energy storage (LHTES) systems play a critical role in renewable energy integration by providing high energy density and nearly isothermal operation during phase transitions. However, their performance is often limited by slow melting/charging rates, which motivates the search for enhanced heat transfer designs. This study investigates the melting behavior of RT-82 phase change material (PCM) using novel lotus-shaped fins combined with copper metal foam and conductive graphene nanoparticles and carbon nanotubes. A two-dimensional enthalpy-porosity model in ANSYS Fluent was developed to simulate the charging/melting process, capturing non-thermal equilibrium between the foam and PCM/nano-PCM. In this study, effects of fin geometry, nanoparticle concentration, and foam porosity on melting dynamics and cost-performance trade-offs were investigated. Results showed that natural convection accelerated melting by ~12% compared to conduction-only scenarios. Optimized lotus-shaped fins with higher fin density (T3F4 and T3F10) achieved up to 63% faster melting relative to sparse configurations. Graphene nanoparticles improved thermal conductivity, with a 6% volume fraction, by reducing melting time by ~6.9%, while their combination with 75% porosity foam achieved a maximum reduction in the melting time of ~51% compared to pure PCM. Cost-performance analysis identified T3F4 as the most balanced design, offering rapid thermal response without excessive material costs, while moderate-density designs like T3S6 provided economical alternatives with acceptable performance. These results highlight the performance enhancement that can be achieved by integrating bio-inspired fins, nanoparticles, and foams, into compact and efficient LHTES for solar heating, building thermal management, and industrial waste-heat recovery applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Material analysis of metal hydrides for bulk hydrogen storage

The United States Department of Energy (DOE) Hydrogen Storage Engineering Center of Excellence (HSECoE), 2009–2014, was established to evaluate the viability of material-based hydrogen storage for light duty vehicles. The HSECoE concluded that there were no metal hydrides that simultaneously met the DOE targets for gravimetric and volumetric capacity, and rate of onboard refueling. However, it was noted by the DOE that potential applications existed for stationary hydrogen storage systems. An application of particular interest is using a metal-hydride to store a hydrogen supply for fuel cell backup power to a 5 MWe data center. A generalized numerical model that coupled mass and energy conservation, chemical kinetics and thermodynamics was developed to simulate the discharge process for a given metal-hydride. The model was applied to an interstitial and a complex metal-hydride. In conclusion, it was found that the interstitial metal-hydride, which is discharged by a pressure swing is preferrable in a practical sense to the complex metal-hydride, which requires a temperature swing discharge process.

08 HYDROGEN↗
DOE OSTI2022

Mechanically robust high magnetic-performance Sm-Co sintered magnets through microstructure engineering

Samarium-cobalt (Sm-Co) sintered magnets have high magnetic energy densities, great resistance to demagnetization and corrosion, and excellent thermal stability in a wide temperature range (–50–550 °C). However, the utilization of these magnets is restricted by their brittleness. Based on micromechanical and the Zener pinning model, Sm-Co sintered magnets with improved mechanical properties have been designed and fabricated via microstructure engineering. A small amount of fine Sm 2 O 3 particulates (0–3 wt%) has been incorporated into Sm 2 (CoFeCuZr) 17 sintered magnets to refine the grain size by up to approximately 50% (from 45 to 22 µm) and narrow the grain size distribution. Doping with 3 wt% Sm 2 O 3 increased the flexural strength by 62% while maintaining magnetic performance. Both grain-refined unimodal microstructure and heterogeneous laminated coarse/fine grain microstructure were formed by strategically designed assemblies of Sm 2 O 3 -added Sm-Co powder feedstock mixtures. The technology is compatible with existing magnet manufacturing processes. Numerical micromechanics simulation indicates that the fracture is dominated by intragranular mode. The mechanical strength is mainly enhanced by the additive-induced grain refinement, while the small amount of Sm 2 O 3 addition has a small direct positive contribution. Finally, these magnets will be more cost-effective, efficient, and robust for various functional applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

An iterative particle filter approach for coupled hydro-geophysical inversion of a controlled infiltration experiment

The modeling of unsaturated groundwater flow is affected by a high degree of uncertainty related to both measurement and model errors. Geophysical methods such as Electrical Resistivity Tomography (ERT) can provide useful indirect information on the hydrological processes occurring in the vadose zone. In this paper, we propose and test an iterated particle filter method to solve the coupled hydrogeophysical inverse problem. We focus on an infiltration test monitored by time-lapse ERT and modeled using Richards equation. The goal is to identify hydrological model parameters from ERT electrical potential measurements. Traditional uncoupled inversion relies on the solution of two sequential inverse problems, the first one applied to the ERT measurements, the second one to Richards equation. This approach does not ensure an accurate quantitative description of the physical state, typically violating mass balance. To avoid one of these two inversions and incorporate in the process more physical simulation constraints, we cast the problem within the framework of a SIR (Sequential Importance Resampling) data assimilation approach that uses a Richards equation solver to model the hydrological dynamics and a forward ERT simulator combined with Archie's law to serve as measurement model. ERT observations are then used to update the state of the system as well as to estimate the model parameters and their posterior distribution. The limitations of the traditional sequential Bayesian approach are investigated and an innovative iterative approach is proposed to estimate the model parameters with high accuracy. The numerical properties of the developed algorithm are verified on both homogeneous and heterogeneous synthetic test cases based on a real-world field experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A web-based decision support system for collaborative mitigation of multiple water-related hazards using serious gaming

The paper presents a web-based application developed as a medium for executing a serious game to enhance multi-jurisdictional collaborative planning and decision making for mitigation of multiple hazards related to water (i.e., floods, soil erosions, water quality). The gaming application is integrated into the Iowa Watershed Decision Support System (IoWaDSS) designed to serve as a comprehensive multi-sectoral data repository along with the simulation results of process modeling to educate and inform communities on the status of their watersheds during extreme conditions. The interactive serious gaming application was devised to encourage public engagement, facilitate communication and positive relationship between watershed communities, and make the decision process more attractive and transparent for the stakeholders. The web environment offers easily-accessible, user-friendly interfaces that match the skills and knowledge level of a non-technical user. Developed with adaptive design and flexible architecture, the gaming application is generalizable and extendable to support hazard mitigation in other watersheds.

54 ENVIRONMENTAL SCIENCES↗