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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 451 records · Page 25

Impact of confined geometries on hopping and trapping of motile bacteria in porous media

We use a random walk particle-tracking (RWPT) approach to elucidate the impact of porous media confinement and cell-cell interactions on bacterial transport. The model employs stochastic alternating motility states consisting of hopping movement and trapping reorientation. The stochastic motility patterns are defined based on direct visualization of individual trajectory data. We validate our model against experimental data, at single-cell resolution, of bacterial E. coli motion in three-dimensional confined porous media. Results show that the model is able to efficiently simulate the spreading dynamics of motile bacteria as it captures the impact of cell-cell interaction and pore confinement, which marks the transition to a late-time subdiffusive regime. Furthermore, the model is able to qualitatively reproduce the observed directional persistence. Lastly, our RWPT model constitutes a meshless simple method which is easy to implement and does not invoke ad hoc assumptions but represents the basis for a multiscale approach to the study of bacterial dispersal in porous systems.

54 ENVIRONMENTAL SCIENCES↗

Large-eddy simulation of an atmospheric bore and associated gravity wave effects on wind farm performance in the southern Great Plains

Gravity waves are a common occurrence in the atmosphere, with a variety of generation mechanisms. Their impact on wind farms has only recently gained attention, with most studies focused on wind farm-induced gravity waves. In this study, the interaction between a wind farm and gravity waves generated by an atmospheric bore event is assessed using multiscale large-eddy simulations. The atmospheric bore is created by a thunderstorm downdraft from a nocturnal mesoscale convective system (MCS). The associated gravity waves impact the wind resource and power production at a nearby wind farm during the American Wake Experiment (AWAKEN) in the US southern Great Plains. A two-domain nested setup (Δx=300 and 20 m) is used in the Weather Research and Forecasting (WRF) model, forced with data from the High-Resolution Rapid Refresh model, to capture both the formation of the bore and its interaction with individual wind turbines. The MCS is resolved on the large outer domain, where the structure of the bore and the associated gravity waves are found to be especially sensitive to parameterized microphysics processes. On the finer inner domain, gravity wave interactions with individual wind turbines are resolved; wake dynamics are captured using a generalized actuator disk parameterization in WRF. The gravity waves are found to have a strong effect on the atmosphere above the wind farm; however, the effect of the waves is more nuanced closer to the surface where there is additional turbulence, both ambient and wake-generated. Notably, the gravity waves modulate the mesoscale environment by weakening and dissipating the preexisting low-level jet, which reduces hub-height wind speed and hence the simulated power output, which is confirmed by the observed supervisory control and data acquisition (SCADA) power data. Additionally, the gravity waves induce local wind direction variations correlated with fluctuations in pressure, which lead to fluctuations in the simulated power output as various turbines within the farm are subjected to waking from nearby turbines.

17 WIND ENERGY↗

ATF material model development and validation for priority fuel concepts

Development, implementation, and validation of material and behavior models for accident tolerant fuel (ATF) concepts in the Bison fuel performance code began in 2014 in response to the events that occurred at the Fukushima Daichii nuclear power plant in March 2011. Early on the focus was on U 3 Si 2 fuel and FeCrAl cladding as part of a high impact problem through the Nuclear Energy and Advanced Modeling Simulation (NEAMS) program. Then, developments for Cr 2 O 3 -doped UO 2 fuel, and SiC-SiC and Cr-coated zirconium-based claddings began based upon industry interests. In late fiscal year 2018 the Consortium for Advanced Simulation of Light Water Reactors (CASL) took over further ATF work in Bison in support of the Nuclear Regulatory Commission (NRC) engagement. Discussions with the NRC identified their list of priority fuel and cladding concepts, which included Cr 2 O 3 -doped UO 2 and U 3 Si 2 fuels, and Cr-coated zirconium-based and FeCrAl claddings. In particular, the NRC suggested that reports similar in form to NUREG/CR-7024 [1] that was developed for traditional LWR materials UO 2 and zirconium-based claddings (i.e., Zircaloy-4, M5®, ZIRLO) be created for the priority ATF concepts. The approach to ATF capability development in Bison since the beginning has been two-fold: (1) empirical correlations and (2) multiscale model development. Both approaches have uncertainty inherent to them. Uncertainty in empirical correlations is bounded by the experimental data upon which with the correlation was developed. Models developed through a multiscale approach have uncertainty associated with the lower length scale calculations and input parameters that must be propagated to the engineering scale model in Bison. In this report, the recommended models, their range of applicability (e.g., temperature, burnup), and associated uncertainty for the NRC priority fuel concepts Cr 2 O 3 -doped UO 2 and U 3 Si 2 are presented in a manner similar to the aforementioned NUREG. In addition, the Cr 2 O 3 -doped UO 2 models are validated to the Halden Reactor tess IFA-677.1 rods 1 and 5 and IFA-716.1 rod 1. For U 3 Si 2 the models are validated to the recent post-irradiation examination (PIE) data ATF-13 and ATF-15 rods that were irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory. Finally, an uncertainty quantification (UQ) and sensitivity analysis (SA) is completed on a single rod for each fuel concept that takes into account the defined uncertainty in select models. The results of the UQ and SA analyses indicate that given the large uncertainty in some of the input ATF models that the uncertainty on the Bison predictions of fuel performance metrics of interest bound the available experimental data. Correlation coefficients are also reported that identified the uncertain inputs with the strongest correlation (positive or negative) with the outputs of interest. Fuel performance metrics investigated include fuel elongation, rod internal pressure, fuel centerline temperature, and fission gas release.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

ATF material model development and validation for priority cladding concepts

Development, implementation, and validation of material and behavior models for accident tolerant fuel (ATF) concepts in the Bison fuel performance code began in 2014 in response to the events that occurred at the Fukushima Daichii nuclear power plant in March 2011. Early on the focus was on U 3 Si 2 fuel and FeCrAl cladding as part of a high impact problem through the Nuclear Energy and Advanced Modeling Simulation (NEAMS) program. Then, developments for Cr 2 O 3 -doped UO 2 fuel, and SiC-SiC and Cr-coated zirconium-based claddings began based upon industry interests. In late fiscal year 2018 the Consortium for Advanced Simulation of Light Water Reactors (CASL) took over further ATF work in Bison in support of the Nuclear Regulatory Commission (NRC) engagement. Discussions with the NRC identified their list of priority fuel and cladding concepts, which included Cr 2 O 3 -doped UO 2 and U 3 Si 2 fuels, and Cr-coated zirconium-based and FeCrAl claddings. In particular, the NRC suggested that reports similar in form to NUREG/CR-7024 that was developed for traditional LWR materials UO 2 and zirconium-based claddings (i.e., Zircaloy-4, M5 ® , ZIRLO TM ) be created for the priority ATF concepts. The approach to ATF capability development in Bison since the beginning has been two-fold: (1) empirical correlations and (2) multiscale model development. Both approaches have uncertainty inherent to them. Uncertainty in empirical correlations is bounded by the experimental data upon which with the correlation was developed. Models developed through a multiscale approach have uncertainty associated with the lower length scale calculations and input parameters that must be propagated to the engineering scale model in Bison. In this report, the recommended models, their range of applicability (e.g., temperature, fluence), and associated uncertainty for the NRC priority clad concepts Cr-coated zirconium based clad and FeCrAl are presented in a manner similar to the aforementioned NUREG. In addition, in the absence of experimental data for validation, demonstration cases are presented that investigate the ballooning and burst behavior of Cr-coated and FeCrAl clads as well as tritium permeation in FeCrAl. A portion of the study by Gamble et al. on FeCrAl failure is also revisited with the latest updated models. First, the nominal results are shown using the as implemented models. Then a sensitivity analysis and uncertainty quantification is performed to assess the impact of the uncertainties in the models on the parameters of interest. For the Cr-clad ballooning case the parameter of interest is the time to burst. For the revisited FeCrAl study, the parameter of interest is the pressure at burst.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Peridynamic Models for Random Media Found by Coarse Graining

Using coarse graining, the upscaled mechanical properties of a solid with small scale heterogeneities are derived. The method maps internal forces at the small scale onto peridynamic bond forces in the coarse grained mesh. These upscaled bond forces are used to calibrate a peridynamic material model with position-dependent parameters. These parameters incorporate mesoscale variations in the statistics of the small scale system. The upscaled peridynamic model can have a much coarser discretization than the original small scale model, allowing larger scale simulations to be performed efficiently. The convergence properties of the method are investigated for representative random microstructures. In conclusion, a bond breakage criterion for the upscaled peridynamic material model is also demonstrated.

36 MATERIALS SCIENCE↗

Coalescence dynamics of prismatic dislocation loops due to vacancy supersaturation

Recovery processes in metals with a high defect concentration are at the heart of a structural alloy's usability in engineering applications. However, such processes take place via nonconservative mechanisms mediated by point defect diffusion and are governed by their interactions with the underlying microstructure. Indeed, one of the main challenges in studying recovery processes is their intrinsic multiscale complexity, which often negates the direct use of experimental techniques. Here, in this Research Letter, we study the mechanism of dislocation loop coalescence in metals by simulating the interaction dynamics between vacancies and prismatic loops using a stochastic framework that seamlessly bridges point defect kinetics with dislocation mechanics. Our simulations reveal two fundamental discoveries: first, that climb processes are governed by local fluctuations that are not captured by continuum elastodiffusion models, and, second, that prismatic loops create internal traps for vacancies, leading to the formation of rings around the perimeter of the loops that affect how coalescence takes place. Our results show an excellent agreement with in situ experimental observations of loop coalescence in Fe under irradiation.

36 MATERIALS SCIENCE↗

Decoupling between Shockley partials and stacking faults strengthens multiprincipal element alloys

We report that mechanical properties are fundamental to structural materials, where dislocations play a decisive role in describing their mechanical behavior. Although the high-yield stresses of multiprincipal element alloys (MPEAs) have received extensive attention in the last decade, the relation between their mechanistic origins remains elusive. Our multiscale study of density functional theory, atomistic simulations, and high-resolution microscopy shows that the excellent mechanical properties of MPEAs have diverse origins. The strengthening effects through Shockley partials and stacking faults can be decoupled in MPEAs, breaking the conventional wisdom that low stacking fault energies are coupled with wide partial dislocations. This study clarifies the mechanistic origins for the strengthening effects, laying the foundation for physics-informed predictive models for materials design.

36 MATERIALS SCIENCE↗

Ionic Interdiffusion at Cathode|Solid-Electrolyte Interface: A Machine Learning–Assisted Multiscale Investigation and Mitigation Strategies

Future lithium batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. However, most solid electrolytes are thermodynamically unstable against layered oxide cathodes. In this study, the stability of LiCoO2 (LCO) cathode with Li10GeP2S12 (LGPS) solid electrolyte is investigated using ab initio molecular dynamics (AIMD) and machine learning molecular dynamics (MLMD). The propensity of ionic interdiffusion, formation of a passivating interphase layer, and corresponding decay in cell performance is addressed using a continuum model. Large-scale MLMD simulations confirm that the LCO|LGPS interface permits interdiffusion of cobalt (Co) and other ionic species, leading to the formation and growth of a resistive interphase and to dramatic capacity fade even in the first cycle. We examine the literature evidence that incorporating a thin layer of LiNb0.5Ta0.5O3 (LNTO) between LCO and LGPS prevents the interdiffusion of ions. Atomistic simulations suggest that substituting lithium (Li) in LNTO with Co is thermodynamically unfavorable, thereby inhibiting ionic interdiffusion. The stable Nb5+/Ta5+ states form a rigid metal-oxide framework, which consequently also prevents the substitution of niobium (Nb) or tantalum (Ta). However, continuum-level analysis suggests that the higher mechanical stiffness of LNTO can lead to interfacial delamination between the LCO and LNTO. This phenomenon reduces the effectiveness of the protective layer. This paper, therefore, highlights the need to develop novel interlayers that balance low ionic interdiffusion with low mechanical stiffness.

Ncube, Musawenkosi K.↗

Data assimilation empowered neural network parametrizations for subgrid processes in geophysical flows

In the past couple of years, there has been a proliferation in the use of machine learning approaches to represent subgrid-scale processes in geophysical flows with an aim to improve the forecasting capability and to accelerate numerical simulations of these flows. Despite its success for different types of flow, the online deployment of a data-driven closure model can cause instabilities and biases in modeling the overall effect of subgrid-scale processes, which in turn leads to inaccurate prediction. To tackle this issue, we exploit the data assimilation technique to correct the physics-based model coupled with the neural network as a surrogate for unresolved flow dynamics in multiscale systems. In particular, we use a set of neural network architectures to learn the correlation between resolved flow variables and the parametrizations of unresolved flow dynamics and formulate a data assimilation approach to correct the hybrid model during their online deployment. We illustrate our framework in a set of applications of the multiscale Lorenz 96 system for which the parametrization model for unresolved scales is exactly known, and the two-dimensional Kraichnan turbulence system for which the parametrization model for unresolved scales is not known a priori. Our analysis, therefore, comprises a predictive dynamical core empowered by (i) a data-driven closure model for subgrid-scale processes, (ii) a data assimilation approach for forecast error correction, and (iii) both data-driven closure and data assimilation procedures. We show significant improvement in the long-term prediction of the underlying chaotic dynamics with our framework compared to using only neural network parametrizations for future prediction. Moreover, we demonstrate that these data-driven parametrization models can handle the non-Gaussian statistics of subgrid-scale processes, and effectively improve the accuracy of outer data assimilation workflow loops in a modular nonintrusive way.

42 ENGINEERING↗

Multiscale Development and Validation of the Stainless Steel Alloy Corrosion (SStAC) Tool for High Temperature Engine Materials

The goal of this project was to create a simulation tool to assist in part design, reducing costs by eliminating the need for conservative material selection, and enabling alloy optimization to improve corrosion resistance. Thus, it helps decrease costs for existing engines and assists in the material and engine design for the engines of the future. To meet our stated goal, we developed the Stainless-Steel Alloy Corrosion (SStAC) tool, which: (1) Models corrosion of engine valves fabricated from 21-2N valve steel in an engine environment at temperatures up to 800 °C. (2) Runs in 1D for a fast estimate of the corrosion rate, and in 2D or 3D for more detailed simulations that represent any part geometry and predict the precise location and rate of corrosion and its impact on the mechanical and thermal behavior. (3) Was implemented using the open-source Multiphysics Object Oriented Simulation Environment (MOOSE). (4) Couples the corrosion model with mechanics and thermal transport models. The SStAC tool can predict the corrosion rate of 21-2N engine valves with less than 10% error.

36 MATERIALS SCIENCE↗

Rapid wavefield forecasting for earthquake early warning via deep sequence to sequence learning

We propose a deep learning model, WaveCastNet, to forecast high-dimensional wavefields. WaveCastNet integrates a convolutional long expressive memory architecture into a sequence-to-sequence forecasting framework, enabling it to model long-term dependencies and multiscale patterns in both space and time. By sharing weights across spatial and temporal dimensions, WaveCastNet requires significantly fewer parameters than more resource-intensive models such as transformers, resulting in faster inference times. Crucially, WaveCastNet also generalizes better than transformers to rare and critical seismic scenarios, such as high-magnitude earthquakes. Here, we show the ability of the model to predict the intensity and timing of destructive ground motions in real time, using simulated data from the San Francisco Bay Area. Furthermore, we demonstrate its zero-shot capabilities by evaluating WaveCastNet on real earthquake data. Our approach does not require estimating earthquake magnitudes and epicenters, steps that are prone to error in conventional methods, nor does it rely on empirical ground-motion models, which often fail to capture strongly heterogeneous wave propagation effects.

Geophysics↗

WUS256: An Adjoint Waveform Tomography Model of the Crust and Upper Mantle of the Western United States for Improved Waveform Simulations

Abstract We report a new model (WUS256) of radially anisotropic seismic wavespeeds of the crust and upper mantle of the western United States (WUS) obtained from adjoint waveform tomography for the purpose of improving synthetic waveform fits to observed data. WUS256 is based on inversion of over 94,000 waveforms from 72 earthquakes recorded by nearly 3,400 stations. We started with the SPiRaL global model (Simmons et al., 2021, https://doi.org/10.1093/gji/ggab277 ) and waveforms in the period band of 50–120 s. We followed a conservative multiscale inversion approach with eight stages and 256 total inversion iterations which enabled monotonic misfit reduction to 20‐s minimum‐period waves. WUS256 relied on time‐frequency (TF) phase misfits and a trust region limited memory Broyden–Fletcher–Goldfarb–Shanno (L‐BFGS) optimization. Hessian‐vector products were used to qualitatively assess model resolution. Results indicate that WUS256 has good coverage of the continental regions to depths of about 150 km and is able to resolve features on lateral scales of about 200 km. We quantify waveform fits by the reduction in TF and normalized amplitude difference misfits between WUS256 and the SPiRaL starting model. WUS256 significantly improves waveform fits with misfit reduction 64% for both inversion and validation data sets compared to the SPiRaL starting model and shows even better fits compared to other models. Waveform fits illustrate that WUS256 reproduces body‐waves, fundamental mode surface waves as well as late arriving dispersed and/or scattered short period surface waves. The improvement in waveform fit indicates that WUS256 can be used to reproduce path effects on regional complete waveforms and moment tensor inversions.

58 GEOSCIENCES↗

A new procedure for implementing the modified inherent strain method with improved accuracy in predicting both residual stress and deformation for laser powder bed fusion

As a metal additive manufacturing (AM) process, laser powder bed fusion (L-PBF) has been widely used to produce parts with complex geometries. The large thermal gradient caused by the fast, intense, and repeated laser scanning induces significant residual deformation and stress to the as-built parts, which increase manufacturing difficulty and geometrical inaccuracy as a result. The modified inherent strain (MIS) method exploiting multiscale process simulations was developed to simulate residual deformation accurately and efficiently. However, the existing procedure of implementing the MIS method is found to give inaccurate residual stress prediction. Here in this work, a new implementation procedure for the MIS method is proposed to improve the simulation accuracy of residual stress without degrading the residual deformation prediction. The new procedure concerns the application of inherent strains to the part-scale layer-by-layer finite element model to obtain residual stress and deformation field. While the existing implementation of the part-scale MIS model involves only mechanical properties at ambient temperature, the new procedure adds one more solution step employing mechanical properties at an elevated temperature determined from the inherent strain extraction step. Both numerical and experimental studies are conducted to validate the proposed new implementation procedure. It shows that by using the new procedure, the MIS-based simulation can predict both residual stress and deformation of as-built L-PBF metal parts with good accuracy.

36 MATERIALS SCIENCE↗

PeleMP: The Multiphysics Solver for the Combustion Pele Adaptive Mesh Refinement Code Suite

Combustion encompasses multiscale, multiphase reacting flow physics spanning a wide range of scales from the molecular scales, where chemical reactions occur, to the device scales, where the turbulent flow is affected by the geometry of the combustor. This scale disparity and the limited measurement capabilities from experiments make modeling combustion a significant challenge. Recent advancements in high-performance computing (HPC), particularly with the Department of Energy's Exascale Computing Project (ECP), have enabled high-fidelity simulations of practical applications to be performed. The major physics submodels, including chemical reactions, turbulence, sprays, soot, and thermal radiation, exhibit distinctive computational characteristics that need to be examined separately to ensure efficient utilization of computational resources. This paper presents the multiphysics solver for the Pele code suite, called PeleMP, which consists of models for spray, soot, and thermal radiation. Here, the mathematical and algorithmic aspects of the model implementations are described in detail as well as the verification process. The computational performance of these models is benchmarked on multiple supercomputers, including Frontier, an exascale machine. Results are presented from production simulations of a turbulent sooting ethylene flame and a bluff-body swirl stabilized spray flame with sustainable aviation fuels to demonstrate the capability of the Pele codes for modeling practical combustion problems with multiphysics. This work is an important step toward the exascale computing era for high-fidelity combustion simulations providing physical insights and data for predictive modeling of real-world devices.

42 ENGINEERING↗

Machine learning of hidden variables in multiscale fluid simulation

Solving fluid dynamics equations often requires the use of closure relations that account for missing microphysics. For example, when solving equations related to fluid dynamics for systems with a large Reynolds number, sub-grid effects become important and a turbulence closure is required, and in systems with a large Knudsen number, kinetic effects become important and a kinetic closure is required. By adding an equation governing the growth and transport of the quantity requiring the closure relation, it becomes possible to capture microphysics through the introduction of ‘hidden variables’ that are non-local in space and time. The behavior of the ‘hidden variables’ in response to the fluid conditions can be learned from a higher fidelity or ab-initio model that contains all the microphysics. In our study, a partial differential equation simulator that is end-to-end differentiable is used to train judiciously placed neural networks against ground-truth simulations. We show that this method enables an Euler equation based approach to reproduce non-linear, large Knudsen number plasma physics that can otherwise only be modeled using Boltzmann-like equation simulators such as Vlasov or particle-in-cell modeling.

42 ENGINEERING↗

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗

Use of Remote Sensing and In-situ Observations to Develop and Evaluate Improved Representations of Convection and Clouds for the Accelerated Climate Model for Energy. Final report

Representation of unresolved cloud processes has been one of the most challenging problems in numerical modeling of the atmosphere. During the last decades, considerable efforts have been spent to better represent the collective effects of those processes in terms of resolved scales (see Arakawa 2004 for a review). Still, the progress on this problem has been unacceptably slow as pointed out by Randall et al. (2003). The large part of the difficulty is inherent in the artificial separation of atmospheric processes into the explicitly simulated resolved scales and the highly parameterized subgrid scales. Arakawa (2004) and Arakawa et al. (2011) suggested two plausible approaches to eliminate the problem of artificial separation of atmospheric processes: “parameterize everything” and “resolve everything”.

58 GEOSCIENCES↗

Development of Composite Photocatalyst Materials that are Highly Selective for Solar Hydrogen Production and their Evaluation in Z-Scheme Reactor Designs

The key technology gap preventing a vertically stacked dual-bed particle suspension reactor from achieving the DOE MYRD&D ultimate cost target for H 2 production remains the lack of materials in particle form factor that exhibit ≥10% solar-to-H 2 energy conversion (STH) efficiency as a suspension. Therefore, our project goals centered around strategies to increase the STH efficiency by enhancing photophysical properties of perovskite oxide particles including increased visible-light absorption, increased selectivity for electrocatalysis of the H 2 evolution reaction (HER) and the O 2 evolution reaction (OER) through development of ultrathin oxide coatings, correlating composition and structure to function, and improving understanding of multiscale transport and kinetic processes.

08 HYDROGEN↗