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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Continuum Modeling of Porous Electrodes for Electrochemical Synthesis

Electrochemical synthesis possesses substantial promise to utilize renewable energy sources to power the conversion of abundant feedstocks to value-added commodity chemicals and fuels. Of the potential system architectures for these processes, only systems employing 3-D structured porous electrodes have the capacity to achieve the high rates of conversion necessary for industrial scale. However, the phenomena and environments in these systems are not well understood and are challenging to probe experimentally. Fortunately, continuum modeling is well-suited to rationalize the observed behavior in electrochemical synthesis, as well as to ultimately provide recommendations for guiding the design of next-generation devices and components. In this review, we begin by presenting an historical review of modeling of porous electrode systems, with the aim of showing how past knowledge of macroscale modeling can contribute to the rising challenge of electrochemical synthesis. We then present a detailed overview of the governing physics and assumptions required to simulate porous electrode systems for electrochemical synthesis. Here, leveraging the developed understanding of porous-electrode theory, we survey and discuss the present literature reports on simulating multiscale phenomena in porous electrodes in order to demonstrate their relevance to understanding and improving the performance of devices for electrochemical synthesis. Lastly, we provide our perspectives regarding future directions in the development of models that can most accurately describe and predict the performance of such devices and discuss the best potential applications of future models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Finite-element-based simulations of electrodes for CO 2 cascade reduction reactions

The multielectron reduction of CO 2 to liquid fuels could be a path to scalable energy storage, but reaching this goal requires major advances in catalysis and systems engineering. Cascade catalysis, which couples sequential reactions without isolating intermediates, has emerged as a promising route to enhance selectivity and efficiency in CO 2 reduction (CO 2 R). In this review, we examine how finite-element-based simulations of continuum model [finite element method (FEM)] approaches are being used to analyze and guide CO 2 R cascade systems. We first outline the fundamentals of cascade catalysis and recent advances in catalytic materials (metallic, molecular, and hybrid architectures). We then focus on FEM developments at the electrode and device scales, emphasizing how these models capture transport phenomena, local microenvironments, and geometry-dependent effects. To clarify design principles, we present case studies of cascade electrodes organized in systems without and with integrated semiconductors. We further emphasize the integration of FEM with multiscale frameworks (density functional theory, molecular dynamics, kinetic Monte Carlo) and its role in bridging atomic-level insights with device-level performance. Finally, we identify current limitations and future prospects, including improved boundary conditions, coupling with operando experiments, and machine learning-accelerated model development. Together, these insights provide design principles for next-generation CO 2 R cascade systems for efficient solar fuel production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Improving Process Level Understanding of Boundary Layer Winds over the Northeast U.S. Shelf: The Third Wind Forecast Improvement Project (WFIP3)

The third Wind Forecast Improvement Project (WFIP3), a U.S. Department of Energy and National Oceanic and Atmospheric Administration sponsored investigation, sought to improve understanding of the physical phenomena in the atmosphere and ocean that dictate the structure and variability of wind and thermodynamic fields within the marine atmospheric boundary layer. WFIP3 focused on mesoscale and submesoscale flows -- including sea breezes, low-level jets, low-level clouds, and coastal storms -- and the ability of advanced numerical model parameterizations to represent them within fully coupled oceanic and atmospheric modeling systems and foundational weather forecast models. WFIP3 conducted a comprehensive 18-month observational study over the Northeast U.S. outer continental shelf, a high-use coastal zone, using a 3D multiscale sensor array to highly resolve the temporal, vertical, and horizontal structure of the coupled atmospheric and oceanic boundary layers. Multiple land-based study sites adjacent to the coastal ocean observed surface meteorology and vertical profiles of atmospheric properties via passive infrared and microwave radiometers, active lidars and radars, and radiosondes. At sea, an array of surface flux buoys and two vertical profiling lidar buoys observed both atmospheric and oceanic properties, augmented by land-based oceanographic radar systems and routine ship-based surveys. Intensive observations of the marine atmospheric boundary layer over the ocean was done from an air-sea interaction flux tower and extended deployments of a large autonomous barge platform. Numerous critical forecasting phenomena were observed that are being evaluated within regional coupled and uncoupled modeling systems, including the National Oceanic and Atmospheric Administration's foundational High-Resolution Rapid Refresh forecast model.

Kirincich, Anthony↗
DOE OSTI2023

A simple, validated approach for design of two-dimensional periodic particle patterns via acoustophoresis

Two-dimensional patterning of microparticles enables a wide range of functional materials, including patterned energy storage electrodes, flexible electronics, and sensor arrays. Particle patterning via acoustics offers an attractive path to generate a wide variety of 2D periodic patterns that introduce tailorable hierarchical porosity, useful for controlling surface area, transport distances, and other properties. This method is most effective with micron scale particles and patterns of tens to hundreds of microns. To enable systematic exploration of the broad design space for such patterns, this work develops a model of 2D and 3D assembly of particles at high loadings and validates the obtained patterns against both experiments and more computationally intensive modeling techniques. Using this simple model, connections are mapped between input parameters (like actuation conditions, particle volume fraction, material properties) and output geometrical features (like void size and shape, pattern connectivity, and surface area) so that they can be tailored to given applications. The utility of this simple model is illustrated by predicting and then experimentally demonstrating new hierarchical patterns resulting from multiple waves of different frequencies interacting. These multiscale patterns offer the potential to lift the limits on surface area, diffusion distances, and other features.

42 ENGINEERING↗
DOE OSTI2022

Sea Ice Rheology Experiment (SIREx): 2. Evaluating Linear Kinematic Features in High-Resolution Sea Ice Simulations

Simulating sea ice drift and deformation in the Arctic Ocean is still a challenge because of the multiscale interaction of sea ice floes that compose the Arctic Sea ice cover. The Sea Ice Rheology Experiment (SIREx) is a model intercomparison project of the Forum of Arctic Modeling and Observational Synthesis (FAMOS). In SIREx, skill metrics are designed to evaluate different recently suggested approaches for modeling linear kinematic features (LKFs) to provide guidance for modeling small-scale deformation. These LKFs are narrow bands of localized deformation that can be observed in satellite images and also form in high resolution sea ice simulations. In this contribution, spatial and temporal properties of LKFs are assessed in 36 simulations of state-of-the-art sea ice models and compared to deformation features derived from the RADARSAT Geophysical Processor System. All simulations produce LKFs, but only very few models realistically simulate at least some statistics of LKF properties such as densities, lengths, or growth rates. All SIREx models overestimate the angle of fracture between conjugate pairs of LKFs and LKF lifetimes pointing to inaccurate model physics. The temporal and spatial resolution of a simulation and the spatial resolution of atmospheric boundary condition affect simulated LKFs as much as the model's sea ice rheology and numerics. Only in very high resolution simulations (≤2 km) the concentration and thickness anomalies along LKFs are large enough to affect air-ice-ocean interaction processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A view on the current and future impact of research reactors

Full text of publication follows. The current fleet of nuclear research reactors worldwide is nearly 70 years old. These reactors have proven to be extremely valuable tools of nuclear science and engineering with a broad and interdisciplinary impact. To date, research reactors are utilized as tools for understanding the physics, operations, and safety of nuclear fission systems. In addition, they are used as intense sources of radiation in support of irradiation testing and nondestructive examination of materials. As this fleet of reactors ages, an urgent need exists to establish new facilities that can propel the benefit of these reactors into the 21. century. In fact, an opportunity exists to build research reactors based on technology concepts that are being considered for nuclear energy reactors. This may include high temperature gas cooled and/or molten salt based advanced and micro reactor concepts. Such future reactors should be designed to maintain the broad utility of current reactors in research and education. However, modern research reactors can be purposefully designed and instrumented to access neutronic and thermal hydraulic information that would support the development and validation of reactor multi-physics modeling and simulation techniques. In this case, the entire phenomenological paradigm of the reactor may be captured to understand the neutronic multiscale and its impact on operations and safety. Moreover, the generated data can be channeled to drive anticipatory examination of the state of the reactor. In general, a symbiotic relation may be envisioned between the modern research reactor and power reactor fleets, which could facilitate the safe and efficient implementation of clean nuclear energy. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Release of a High Temperature Engineering Test Reactor (HTTR) Steady-State Multiphysics Model to the Virtual Test Bed

The National Reactor Innovation Center (NRIC) accelerates the demonstration and deployment of advanced nuclear energy through inspiring stakeholders and the public, empowering innovators, and delivering successful outcomes. The Virtual Test Bed (VTB) supports this mission by providing an open-source repository of advanced test reactor models for industry, academia, and the public to utilize. During my time at Idaho National Laboratory (INL), I: • Verified the input files of the High Temperature Engineering Test Reactor • Generated computational results • Created user documentation for the HTTR • Uploaded a steady-state HTTR model to the Virtual Test Bed • Authored a conference publication on the model

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Three‐Dimensional Permeability Inversion Using Convolutional Neural Networks and Positron Emission Tomography

Abstract Quantification of heterogeneous multiscale permeability in geologic porous media is key for understanding and predicting flow and transport processes in the subsurface. Recent utilization of in situ imaging, specifically positron emission tomography (PET), enables the measurement of three‐dimensional (3‐D) time‐lapse radiotracer solute transport in geologic media. However, accurate and computationally efficient characterization of the permeability distribution that controls the solute transport process remains challenging. Leveraging the relationship between local permeability variation and solute advection behavior, an encoder‐decoder based convolutional neural network (CNN) is implemented as a permeability inversion scheme using a single PET scan of a radiotracer pulse injection experiment as input. The CNN can accurately capture the 3‐D spatial correlation between the permeability and the radiotracer solute arrival time difference maps in geologic cores. We first test the inversion accuracy using synthetic test datasets and then test the accuracy on a suite of experimental PET imaging datasets acquired on four different geologic cores. The network‐predicted permeability maps from the geologic cores are used to parameterize forward numerical models that are directly compared with the experimental PET imaging data. The results indicate that a single trained network can generate robust 3‐D permeability inversion maps in seconds. Numerical models parameterized with these permeability maps closely capture the experimentally observed solute arrival time behavior. This work provides an unprecedented approach for efficiently characterizing multiscale permeability heterogeneity in complex geologic samples.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Exploratory Precipitation Metrics: Spatiotemporal Characteristics, Process-Oriented, and Phenomena-Based

Abstract Precipitation sustains life and supports human activities, making its prediction one of the most societally relevant challenges in weather and climate modeling. Limitations in modeling precipitation underscore the need for diagnostics and metrics to evaluate precipitation in simulations and predictions. While routine use of basic metrics is important for documenting model skill, more sophisticated diagnostics and metrics aimed at connecting model biases to their sources and revealing precipitation characteristics relevant to how model precipitation is used are critical for improving models and their uses. This paper illustrates examples of exploratory diagnostics and metrics including 1) spatiotemporal characteristics metrics such as diurnal variability, probability of extremes, duration of dry spells, spectral characteristics, and spatiotemporal coherence of precipitation; 2) process-oriented metrics based on the rainfall–moisture coupling and temperature–water vapor environments of precipitation; and 3) phenomena-based metrics focusing on precipitation associated with weather phenomena including low pressure systems, mesoscale convective systems, frontal systems, and atmospheric rivers. Together, these diagnostics and metrics delineate the multifaceted and multiscale nature of precipitation, its relations with the environments, and its generation mechanisms. The metrics are applied to historical simulations from phases 5 and 6 of the Coupled Model Intercomparison Project. Models exhibit diverse skill as measured by the suite of metrics, with very few models consistently ranked as top or bottom performers compared to other models in multiple metrics. Analysis of model skill across metrics and models suggests possible relationships among subsets of metrics, motivating the need for more systematic analysis to understand model biases for informing model development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Multiscale Simulation of Precipitation Over East Asia by Variable Resolution CAM-MPAS

This study evaluates the precipitation over East Asia simulated by the variable resolution CAM-MPAS featuring the Model for Prediction Across Scales (MPAS) atmospheric dynamical core coupled with the physics parameterizations of the Community Atmosphere Model (CAM) version 5.4. Two CAM-MPAS experiments, one with a global quasi-uniform resolution mesh of 120 km (MPAS-UR) and the other with a variable resolution mesh of 30 to 120 km refined over East Asia (MPAS-VR), are conducted from 1989 to 2005 following the Atmospheric Model Intercomparison Project protocol. Two regional climate model simulations at ~25 km resolution from the Coordinated Regional Downscaling Experiment East Asia second plan are also analyzed for comparison. Results show that CAM-MPAS performs better than the selected regional models in simulating the precipitation climatology over East Asia. Compared with MPAS-UR, MPAS-VR with refinement over East Asia better simulates the precipitation over and around the Tibetan Plateau (TP), the frequency distribution of light, moderate, and heavy precipitation in various regions of China, and the interannual precipitation pattern associated with the East Asian summer monsoon. The improvements in MPAS-VR relative to MPAS-UR largely come from the decreased grid spacing rather than the use of finer-scale terrain information. Particularly, decreased grid spacing is more essential for simulating the precipitation magnitude over TP and the location of peak precipitation south of TP, likely due to the better resolved physical and dynamical processes associated with orographic precipitation. The 30-120 km CAM-MPAS model is shown to be a promising tool for precipitation simulation over East Asia.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Super-Fermi acceleration in multiscale MHD reconnection

We investigate the Fermi acceleration of charged particles in 2D MHD anti-parallel plasmoid reconnection, finding a drastic enhancement in energization rate ε ˙ over a standard Fermi model of ε ˙ ~ ε. The shrinking particle orbit width around a magnetic island due to E → × B → drift produces a ε ˙ ∥ ~ ε ∥ 1 + 1 / 2 χ power law with χ ~ 0.75. The increase in the maximum possible energy gain of a particle within a plasmoid due to the enhanced efficiency increases with the plasmoid size and is by multiple factors of 10 in the case of solar flares and much more for larger plasmas. Including the effects of the non-constant E → × B → drift rates leads to further variation in power law indices from ≳ 2 to ≲ 1, decreasing with plasmoid size at the time of injection. The implications for energetic particle spectra are discussed alongside applications to 3D plasmoid reconnection and the effects of a guide field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Coupled Monte Carlo and thermal-hydraulics modeling of a prismatic gas reactor fuel assembly using Cardinal

Cardinal is a MOOSE application that couples OpenMC Monte Carlo transport and NekRS computational fluid dynamics to the MOOSE framework, closing the neutronics and thermal-fluid gaps in conducting tightly-coupled, high-resolution multiscale and multiphysics analyses. By leveraging MOOSE's interfaces for wrapping external codes, Cardinal overcomes many challenges encountered in earlier multiphysics coupling works, such as file-based I/O or overly-restrictive geometry mapping requirements. In this work, we leverage a subset of the multiphysics interfaces in Cardinal to perform coupling of OpenMC neutron transport, MOOSE heat conduction, and THM thermal-fluids for steady-state modeling of a prismatic gas reactor fuel assembly.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient, and thermal conductivity, which are further complicated by the presence of defects. This review explores how artificial intelligence (AI) and machine learning (ML) are transforming thermoelectric materials design. Advanced ML approaches including deep neural networks, graph-based models, and transformer architectures, integrated with high-throughput simulations and growing databases, effectively capture structure-property relationships in a complex multiscale defect space and overcome the “curse of dimensionality”. This review discusses AI-enhanced defect engineering strategies such as composition optimization, entropy and dislocation engineering, and grain boundary design, along with emerging inverse design techniques for generating materials with targeted properties. Finally, it outlines future opportunities in novel physics mechanisms and sustainability, highlighting the critical role of AI in accelerating the discovery of thermoelectric materials.

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 OSTI2024

Extracting off-diagonal order from diagonal basis measurements

Quantum gas microscopy has developed into a powerful tool to explore strongly correlated quantum systems. However, discerning phases with topological or off-diagonal long range order requires the ability to extract these correlations from site-resolved measurements. Here, we show that a multiscale complexity measure can pinpoint the transition to and from the bond ordered wave phase of the one-dimensional extended Hubbard model with an off-diagonal order parameter, sandwiched between diagonal charge and spin density wave phases, using only diagonal descriptors. We study the model directly in the thermodynamic limit using the recently developed variational uniform matrix product states algorithm, and draw our samples from degenerate ground states related by global spin rotations, emulating the projective measurements that are accessible in experiments. Our results will have important implications for the study of exotic phases using optical lattice experiments. Published by the American Physical Society 2024

1-dimensional systems↗
DOE OSTI2023

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection, was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability." More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture." Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multiscale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

COUPLED MULTIPHYSICS PRIMARY LOOP SIMULATIONS OF THE Mk1-FHR IN THE VIRTUAL TEST BED

The Virtual Test Bed (VTB) repository hosts a wide range of challenge problems to showcase modeling and simulation capabilities to support advanced reactor demonstration. A coupled multiphysics model of the Mk1 pebble-bed fluoride-salt-cooled high-temperature reactor (PB-FHR) is presented here. The analysis leverages NEAMS tools (Griffin), SAM, Pronghorn, and the MOOSE heat conduction module) for core neutronics, thermal hydraulics of the core and the primary loop, and multiscale fuel performance simulations. The analysis was entirely created by coupling standalone simulations of the reactor previously available on the VTB. All input files and documentation developed for this example are available on the VTB website: \url{mooseframework.inl.gov/virtual_test_bed/}}. This model was featured in the NRIC Tech Talk presented in December 2021.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Beyond Price-Taker: Multiscale Optimization of a Wind-Battery Integrated Energy System within the Wholesale Electricity Market

This work presents the optimization of a wind-battery IES using the multiscale optimization framework proposed in our previous work to quantify errors from the price-taker assumption. The framework, built over Prescient (an open-source package for solving production cost models), is applied to the RTS-GMLC dataset, an open-source dataset that is representative of the southwest U.S. wholesale electricity market. The framework provides detailed bidding, market clearing, and control processes of an IES, and it can quantify how the IES interacts with the market. In this work, we use the retrofit of a wind farm with a battery storage system as an example to show the difference in the market outcomes and revenues obtained from both price-taker and multiscale optimization approaches. Our work goes beyond price-taker and deep dives into quantifying IES-market interaction in optimizing IES. This framework enables users to explore how different design and operation decisions of energy systems interact with the market and provides a more accurate evaluation than the price-taker assumption.

Chen, Xinhe↗