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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Enhanced liquid metal wetting on oxide surfaces via patterned particles

Liquid metals typically do not intrinsically wet oxide surfaces due to chemical dissimilarity, preventing the formation of well-bonded interfaces in many applications. This paper investigates how the wetting and spreading of liquid silver (Ag) droplets on oxide surfaces can be enhanced via patterned nickel (Ni) particles using multiscale modeling. First, a force field (FF) for an Ag/yttria-stabilized-zirconia system was developed by fitting the interfacial binding energy to density-functional theory (DFT) calculations. Then, molecular dynamics (MD) simulations using these FF parameters revealed that the good wetting of Ag on Ni caused Ag droplets to be attracted to the Ni particles, promoting spreading. Thus, the optimal hexagonal Ni pattern was shown to enhance the wetting area by 224% compared to a bare oxide surface. Second, an analytical model predicting the maximum possible enhancement in wetting area as a function of the intrinsic wetting angle, size of the Ag droplet, and size of the Ni particles was derived and validated with MD simulations, to generalize this method to other substrates. Here, both the analytical model and MD results suggested that the ability of Ni patterns to enhance the Ag wetting area becomes more significant as the wettability of substrate becomes worse.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Variational, stable, and self-consistent coupling of 3D electromagnetics to 1D transmission lines in the time domain

This work presents a new multiscale method for coupling the 3D Maxwell's equations to the 1D telegrapher's equations. While Maxwell's equations are appropriate for modeling complex electromagnetics in arbitrary-geometry domains, simulation cost for many applications (e.g. pulsed power) can be dramatically reduced by representing less complex transmission line regions of the domain with a 1D model. By assuming a transverse electromagnetic (TEM) ansatz for the solution in a transmission line region, we reduce the Maxwell's equations to the telegrapher's equations. Here, we propose a self-consistent finite element formulation of the fully coupled system that uses boundary integrals to couple between the 3D and 1D domains and supports arbitrary unstructured 3D meshes. Additionally, by using a Lagrange multiplier to enforce continuity at the coupling interface, we allow for an absorbing boundary condition to also be applied to non-TEM modes on this boundary. We demonstrate that this feature reduces non-physical reflection and ringing of non-TEM modes off of the coupling boundary. By employing implicit time integration, we ensure a stable coupling, and we introduce an efficient method for solving the resulting linear systems. We demonstrate the accuracy of the new method on two verification problems, a transient O-wave in a rectilinear prism and a steady-state problem in a coaxial geometry, and show the efficiency and weak scalability of our implementation on a cold test of the Z-machine MITL and post-hole convolute.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Accelerating manufacturing for biomass conversion via integrated process and bench digitalization: a perspective

We present a perspective for accelerating biomass manufacturing via digitalization. We summarize the challenges for manufacturing and identify areas where digitalization can help. A profound potential in using lignocellulosic biomass and renewable feedstocks, in general, is to produce new molecules and products with unmatched properties that have no analog in traditional refineries. Discovering such performance-advantaged molecules and the paths and processes to make them rapidly and systematically can transform manufacturing practices. Furthermore, we discuss retrosynthetic approaches, text mining, natural language processing, and modern machine learning methods to enable digitalization. Laboratory and multiscale computation automation via active learning are crucial to complement existing literature and expedite discovery and valuable data collection without a human in the loop. Such data can help process simulation and optimization select the most promising processes and molecules according to economic, environmental, and societal metrics. We propose the close integration between bench and process scale models and data to exploit the low dimensionality of the data and transform the manufacturing for renewable feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Formation, spin-up, and stability of field-reversed configurations

Formation, spontaneous spin-up and stability of theta-pinch formed field-reversed configurations are studied self-consistently in three dimensions with a multiscale hybrid model that treats all plasma ions as full-orbit collisional macro-particles and the electrons as a massless quasineutral fluid. The end-to-end hybrid simulations for the first time reveal poloidal profiles of implosion-driven fast toroidal plasma rotation and demonstrate three well-known discharge regimes as a function of experimental parameters: the decaying stable configuration, the tilt unstable configuration and the nonlinear evolution of a fast growing tearing mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Tritium Transport Modeling at the Pore Scale in Ceramic Breeder Materials Using TMAP8

Fusion reactors depend on the blanket material to breed and release tritium at the same rate or faster than it is consumed by the fusion reaction. Cellular ceramic breeders (CCBs) are dense materials that can maintain a high tritium breeding ratio while promoting tritium release because of highly connected pores. Assessing the tritium breeding capabilities of these materials requires a combination of extensive experimental and modeling efforts. In this work, we develop and calibrate a multiphysics model of tritium transport. This novel model accounts for ceramic and pore diffusion, trapping and detrapping, and several surface reactions at the pore surface. We perform a sensitivity analysis and calibrate the model by comparing its predictions against experimental measurements of deuterium absorption. The calibrated model is then used to model tritium absorption in samples with different pore microstructures to investigate the effect of pore interconnectivity on tritium absorption. The model is part of the development of the multiscale, multiphysics framework for tritium transport [i.e., the Tritium Migration Analysis Program (TMAP8)], which is itself built on top of the finite-element multiphysics framework multiphysics object-oriented simulation environment (MOOSE). This study demonstrates some of TMAP8’s capabilities and is the first step toward assessing the tritium breeding capabilities of ceramic breeder material designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

WE-H-BRA-01: BEST IN PHYSICS (THERAPY): Nano-Dosimetric Kinetic Model for Variable Relative Biological Effectiveness of Proton and Ion Beams

Purpose: Recent clonogenic cell survival and γH2AX studies suggest proton relative biological effectiveness (RBE) may be a non-linear function of linear energy transfer (LET) in the distal edge of the Bragg peak and beyond. We sought to develop a multiscale model to account for non-linear response phenomena to aid in the optimization of intensity-modulated proton therapy. Methods: The model is based on first-principle simulations of proton track structures, including secondary ions, and an analytical derivation of the dependence on particle LET of the linear-quadratic (LQ) model parameters α and β. The derived formulas are an extension of the microdosimetric kinetic (MK) model that captures dissipative track structures and non-Poissonian distribution of DNA damage at the distal edge of the Bragg peak and beyond. Monte Carlo simulations were performed to confirm the non-linear dose-response characteristics arising from the non-Poisson distribution of initial DNA damage. Results: In contrast to low LET segments of the proton depth dose, from the beam entrance to the Bragg peak, strong deviations from non-dissipative track structures and Poisson distribution in the ionization events in the Bragg peak distal edge govern the non-linear cell response and result in the transformation α=(1+c-1 L) α-x+2(c-0 L+c-2 L^2 )(1+c-1 L) β-x and β=(1+c-1 L)^2 β-x. Here L is the charged particle LET, and c-0,c-1, and c-2 are functions of microscopic parameters and can be served as fitting parameters to the cell-survival data. In the low LET limit c-1, and c-2 are negligible hence the linear model proposed and used by Wilkins-Oelfke for the proton treatment planning system can be retrieved. The present model fits well the recent clonogenic survival data measured recently in our group in MDACC. Conclusion: The present hybrid method provides higher accuracy in calculating the RBE-weighted dose in the target and normal tissues.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

NRC Multiphysics Analysis Capability Deployment (FY2020--Part 3)

This report details progress and activities of Idaho National Laboratory (INL) on the NRC project ”Development and Modeling Support for Advanced Non-Light Water Reactors.” The tasks completed for this report are as follows: First, Task 2c: Explicit modeling of pebble transient temperature response. In this simulation, the PBMR-400 reactor experiences a 20 second power ramp from 100% to 150% power. This is followed by a similar reduction in the power back to 100%. Several multiscale pebble coupling approaches are tested with one pebble per mesh element in the active core region. The results show good conservation behavior and the stability of the coupling. Next, Extended scope part 1: An assessment of the computational efficiency of the DFEM heat transfer solver shows good scalability. The DFEM solver is a factor of 4 more expensive in solution time than the FEM solver for heat transfer problems due to the increased number of degrees of freedom. Nonetheless, the DFEM approach provides the user with the flexibility to model gap heat transfer problems. Then Extended scope part 2: the GapHeatTransferInterfaceMaterial was improved to give the user increased flexibility with the modeling of heat transfer through gaps with the DFEM solver. A number of gap parameters can now be coupled both through functions and variables. Finally, Extended scope part 3: demonstration of how the gap width between hexagonal fuel cells can be calculated during a heat up transient and used in the GapHeat- TransferInterface model. A full domain DFEM model with gap expansion is coupled to a SubApp that models the thermal expansion of the base plate. The results show the expected physical behavior, although have not been fully bench- marked at this point in time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2008

Probabilistic Methods for Structural Reliability and Risk

A probabilistic method is used to evaluate the structural reliability and risk of select metallic and composite structures. The method is a multiscale, multifunctional and it is based on the most elemental level. A multi-factor interaction model is used to describe the material properties which are subsequently evaluated probabilistically. The metallic structure is a two rotor aircraft engine, while the composite structures consist of laminated plies (multiscale) and the properties of each ply are the multifunctional representation. The structural component is modeled by finite element. The solution method for structural responses is obtained by an updated simulation scheme. The results show that the risk for the two rotor engine is about 0.0001 and the composite built-up structure is also 0.0001.

Chamis, Christos C.↗
NASA NTRS2010

Probabilistic Methods for Structural Reliability and Risk

A probabilistic method is used to evaluate the structural reliability and risk of select metallic and composite structures. The method is a multiscale, multifunctional and it is based on the most elemental level. A multifactor interaction model is used to describe the material properties which are subsequently evaluated probabilistically. The metallic structure is a two rotor aircraft engine, while the composite structures consist of laminated plies (multiscale) and the properties of each ply are the multifunctional representation. The structural component is modeled by finite element. The solution method for structural responses is obtained by an updated simulation scheme. The results show that the risk for the two rotor engine is about 0.0001 and the composite built-up structure is also 0.0001.

Chamis, Christos C.↗
DOE OSTI2025

Data-Driven Closures and Assimilation for Stiff Multiscale Random Dynamics

Here, we introduce a data-driven and physics-informed framework for propagating uncertainty in stiff, multiscale random ordinary differential equations (RODEs) driven by correlated (colored) noise. Unlike systems subjected to Gaussian white noise, a deterministic equation for the joint probability density function (PDF) of RODE state variables does not exist in closed form. Moreover, such an equation would require as many phase-space variables as there are states in the RODE system. To alleviate this curse of dimensionality, we instead derive exact, albeit unclosed, reduced-order PDF (RoPDF) equations for low-dimensional observables/quantities of interest. The unclosed terms take the form of state-dependent conditional expectations, which are directly estimated from data at sparse observation times. However, for systems exhibiting stiff, multiscale dynamics, data sparsity introduces regression discrepancies that compound during RoPDF evolution. This is overcome by introducing a kinetic-like defect term to the RoPDF equation, which is learned by assimilating in sparse, low-fidelity RoPDF estimates. Two assimilation methods are considered, namely nudging and deep neural networks, which are successfully tested against Monte Carlo simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Micro–macro finite element modeling method for rub response in abradable coating materials

Gas turbine engines experience “rub” when the rotating blades come in contact with a static abradable coating. This results in extreme strain rates and dynamics inside a high-temperature/high-pressure environment. Current rub models are phenomenological and do not reflect the underlying microstructures, thus limiting their prediction accuracy. In this work, a microstructure-informed, reduced order modeling framework is introduced for simulating abradable coating “rub" behavior. This framework comprises a microscale model constructed based on digitized abradable microstructure and explicitly simulates the mechanical behavior of each constituent phases and their interactions. After calibration and validation with experiment data, the calibrated microscale model is used to generate data across a vast range of applied strain rates and temperature with various load paths. Then, the virtually generated data are used to fit the macroscopic-reduced order model, which enables fast component scale rub simulation without compromising the integrity of the complex material behavior. In conclusion, the proposed effort will address the technical challenge of predicting abradable material behavior during rub through the application of multiscale modeling from microstructure to engines behavior, effectively reducing the development costs and time of new abradable material for better “rub” properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Exascale Algorithms and Software for Lattice Field Theory in High Energy Physics: Searching Beyond the Standard Model

The Boston University component has focused on the algorithmic development of new Multigrid solver for the critical kernel for the Dirac propagators that dominated the both simulation require for lattice ensemble and the analysis of physical correlation functions. Progress on this has meet the above objects, even exceeding them a bit. The result is the beginning if multiscale lattice QCD applicable to future Exascale hardware and the development of the QUDA software for NVIDIA GPUs to give near optimal performance. As we approach exascale hardware and computation at that scale this provides the infrastructure for further advances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Peridynamic Model for Single-Layer Graphene Obtained from Coarse Grained Bond Forces

An ordinary state-based peridynamic material model is proposed for single sheet graphene. The model is calibrated using coarse grained molecular dynamics simulations. The coarse graining method allows the dependence of bond force on bond length to be determined, including the horizon. The peridynamic model allows the horizon to be rescaled, providing a multiscale capability and allowing for substantial reductions in computational cost compared with molecular dynamics. The calibrated peridynamic model is compared to experimental data on the deflection and perforation of a graphene monolayer by an atomic force microscope probe.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Predictive Data-driven Platform for Subsurface Energy Production

Subsurface energy activities such as unconventional resource recovery, enhanced geothermal energy systems, and geologic carbon storage require fast and reliable methods to account for complex, multiphysical processes in heterogeneous fractured and porous media. Although reservoir simulation is considered the industry standard for simulating these subsurface systems with injection and/or extraction operations, reservoir simulation requires spatio-temporal “Big Data” into the simulation model, which is typically a major challenge during model development and computational phase. In this work, we developed and applied various deep neural network-based approaches to (1) process multiscale image segmentation, (2) generate ensemble members of drainage networks, flow channels, and porous media using deep convolutional generative adversarial network, (3) construct multiple hybrid neural networks such as convolutional LSTM and convolutional neural network-LSTM to develop fast and accurate reduced order models for shale gas extraction, and (4) physics-informed neural network and deep Q-learning for flow and energy production. We hypothesized that physicsbased machine learning/deep learning can overcome the shortcomings of traditional machine learning methods where data-driven models have faltered beyond the data and physical conditions used for training and validation. We improved and developed novel approaches to demonstrate that physics-based ML can allow us to incorporate physical constraints (e.g., scientific domain knowledge) into ML framework. Outcomes of this project will be readily applicable for many energy and national security problems that are particularly defined by multiscale features and network systems.

58 GEOSCIENCES↗
DOE OSTI2017

A Data Analysis Framework for Earth System Simulation within an In-Situ Infrastructure

This paper presents a generic procedure to implement a scalable and high performance data analysis framework for large-scale scientific simulation within an in-situ infrastructure. It demonstrates a unique capability for global Earth system simulations using advanced computing technologies (i.e ., automated code analysis and instrumentation), in-situ infrastructure (i.e ., ADIOS) and big data analysis engines (i.e ., SciKit-learn). This paper also includes a useful case that analyzes a globe Earth System simulations with the integration of scalable in-situ infrastructure and advanced data processing package. Finally, the in-situ data analysis framework can provides new insights on scientific discoveries in multiscale modeling paradigms.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2006

The Atlanta Urban Heat Island Mitigation and Air Quality Modeling Project: How High-Resoution Remote Sensing Data Can Improve Air Quality Models

The Atlanta Urban Heat Island and Air Quality Project had its genesis in Project ATLANTA (ATlanta Land use Analysis: Temperature and Air quality) that began in 1996. Project ATLANTA examined how high-spatial resolution thermal remote sensing data could be used to derive better measurements of the Urban Heat Island effect over Atlanta. We have explored how these thermal remote sensing, as well as other imaged datasets, can be used to better characterize the urban landscape for improved air quality modeling over the Atlanta area. For the air quality modeling project, the National Land Cover Dataset and the local scale Landpro99 dataset at 30m spatial resolutions have been used to derive land use/land cover characteristics for input into the MM5 mesoscale meteorological model that is one of the foundations for the Community Multiscale Air Quality (CMAQ) model to assess how these data can improve output from CMAQ. Additionally, land use changes to 2030 have been predicted using a Spatial Growth Model (SGM). SGM simulates growth around a region using population, employment and travel demand forecasts. Air quality modeling simulations were conducted using both current and future land cover. Meteorological modeling simulations indicate a 0.5 C increase in daily maximum air temperatures by 2030. Air quality modeling simulations show substantial differences in relative contributions of individual atmospheric pollutant constituents as a result of land cover change. Enhanced boundary layer mixing over the city tends to offset the increase in ozone concentration expected due to higher surface temperatures as a result of urbanization.

Quattrochi, Dale A.↗
DOE OSTI2021

Improvement of the $\mathrm{BISON U_3Si_2}$ modeling capabilities based on multiscale developments to modeling fission gas behavior

Uranium silicide (U 3 Si 2 ) is a concept explored as a potential alternative to UO 2 fuel used in light water reactors (LWRs) since it may improve accident tolerance and economics due to its higher thermal conductivity and increased uranium density. U 3 Si 2 has been previously used in research reactors in the form of dispersion fuel, but operated at lower temperatures than commercial LWRs. The research reactor data illustrated that significant gaseous swelling occurs as the fuel burnup increases. Therefore, it is imperative to understand the fission gas behavior of U 3 Si 2 under higher temperature LWR operating conditions. In this work, molecular dynamics and phase-field modeling techniques are used to reduce the uncertainty in select modeling assumptions made in developing the fission gas behavior model for U 3 Si 2 in the BISON fuel performance code. These lower length scale informed models are then utilized in the validation of BISON U 3 Si 2 modeling capabilities to simulate the ATF-1 experiments irradiated in the Advanced Test Reactor (ATR). Sensitivity analysis (SA) and uncertainty quantification (UQ) are included as part of the validation process to identify where further experiments and lower length scale modeling would be beneficial. Here, the multiscale modeling approach utilized in this work can be applied to new fuel concepts being explored for both LWRs and advanced reactors (e.g., uranium nitride, uranium carbide).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Computational catalyst discovery: Active classification through myopic multiscale sampling

We report the recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straightforward when using ensembles of atomic-scale calculations [e.g., density functional theory (DFT)]. We attempt to address this issue by creating a multi-scale model that estimates bulk catalyst activity using adsorption energy predictions from both DFT and machine learning models. The second issue is that many catalyst discovery efforts seek to optimize catalyst properties, but optimization is an inherently exploitative objective that is in tension with the explorative nature of early-stage discovery projects. In other words, why invest so much time finding a “best” catalyst when it is likely to fail for some other, unforeseen problem? We address this issue by relaxing the catalyst discovery goal into a classification problem: “What is the set of catalysts that is worth testing experimentally?” Here, we present a catalyst discovery method called myopic multiscale sampling, which combines multiscale modeling with automated selection of DFT calculations. It is an active classification strategy that seeks to classify catalysts as “worth investigating” or “not worth investigating” experimentally. Our results show an ~7–16 times speedup in catalyst classification relative to random sampling. These results were based on offline simulations of our algorithm on two different datasets: a larger, synthesized dataset and a smaller, real dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗