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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Image-Based Digital Twin for Assessing the Coupled Electro-Chemo-Mechanical Behavior of Li-Ion Batteries

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. In this work, a digital twin is created to investigate the performance of a Li-ion battery cathode and simulate degradation accumulation. Pixel-based model construction is used to represent the complex material geometries from microstructural images supplied by the National Renewable Energy Laboratory (NREL). Because of the expected large deformation and crack opening, the reproducing kernel particle method (RKPM), a meshfree method with discretization at the image pixels, is used to approximate the field variables: electrostatic potential, concentration, and displacement. An interface modified reproducing kernel (IM-RK) is constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The discrete nature of the images' pixel points is employed throughout the model and approximation construction. The mechanical model is verified using an image-based microstructure under tensile loading. A transient electro-chemo-mechanical coupled simulation is performed to evaluate the potential micro-cracking induced degradation of the battery cathode material subjected to charge/discharge cycling.

battery degradation↗
DOE OSTI2025

Stable Simulation of the Community Atmosphere Model Using Machine‐Learning Physical Parameterization Trained With Experience Replay

In recent years, machine learning (ML) models have been used to improve physical parameterizations of general circulation models (GCMs). A significant challenge of integrating ML models into GCMs is the online instability when they are coupled for long‐term simulation. We present a new strategy that demonstrates robust online stability when the physical parameterization package of an atmospheric GCM is replaced by a deep ML model. The method uses experience replay with a multistep training scheme of the ML model in which the model's own output at the previous time step is used in the training. Predicted physics tendencies in the replay buffer with the most recent errors in the training iterations are reused, making the ML model learn from its own errors. The training method reduces the gap between the offline and online environments of the ML model. The method is used to train the ML model as the physical parameterization of the Community Atmosphere Model (CAM5) with training data from the Multi‐scale Modeling Framework high resolution simulations. Three 6‐year online simulations of the CAM5 are carried out by using the ML physics package. The simulated spatial distributions of precipitation, surface temperature and zonally averaged atmospheric fields demonstrate overall better accuracy than that of the standard CAM5 and benchmark model even without the use of additional physical constraints or tuning. This work is the first to demonstrate a solution to address the online instability problem in climate modeling with ML physics by using experience replay.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Combined Influence of Rotation and Scrape-Off Layer Drifts on Recycling Asymmetries in Tokamak Plasmas

Coupled 2D fluid-kinetic simulations of a DIII-D high confinement tokamak plasma show that plasma rotation coupled with drift effects near the plasma edge play a significant role in the creation of the observed poloidal distribution of neutrals. It is observed that including either drift or rotation effects enhances particle flux at the inner target in the case of ion 𝐵×∇𝐵 drift toward the 𝑋-point. However, the particle flux asymmetry is significantly higher with the combination of drifts and rotation than either effect alone. The heightened particle flux asymmetry allows for improved simulation of the strong in-out asymmetry of the Lyman-𝛼 brightness profiles measured in the experiment. Enhancement of radial transport of parallel momentum changes the upstream scrape-off layer flow pattern, increasing the fraction of deuterium flux that reaches the inboard divertor entrance while lowering that which arrives at the outboard. In conclusion, this Letter indicates that by combining drifts, rotation, and viscous coupling, existing boundary plasma models can achieve a satisfactory agreement with experimentally measured neutral asymmetries.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Coupling Remote Sensing With a Process Model for the Simulation of Rangeland Carbon Dynamics

Rangelands provide significant environmental benefits through many ecosystem services, which may include soil organic carbon (SOC) sequestration. However, quantifying SOC stocks and monitoring carbon (C) fluxes in rangelands are challenging due to the considerable spatial and temporal variability tied to rangeland C dynamics as well as limited data availability. We developed the Rangeland Carbon Tracking and Management (RCTM) system to track long-term changes in SOC and ecosystem C fluxes by leveraging remote sensing inputs and environmental variable data sets with algorithms representing terrestrial C-cycle processes. Bayesian calibration was conducted using quality-controlled C flux data sets obtained from 61 Ameriflux and NEON flux tower sites from Western and Midwestern US rangelands to parameterize the model according to dominant vegetation classes (perennial and/or annual grass, grass-shrub mixture, and grass-tree mixture). The resulting RCTM system produced higher model accuracy for estimating annual cumulative gross primary productivity (GPP) (R 2 > 0.6, RMSE <390 g C m -2 ) relative to net ecosystem exchange of CO 2 (NEE) (R 2 > 0.4, RMSE <180 g C m -2 ). Model performance in estimating rangeland C fluxes varied by season and vegetation type. The RCTM captured the spatial variability of SOC stocks with R 2 = 0.6 when validated against SOC measurements across 13 NEON sites. Model simulations indicated slightly enhanced SOC stocks for the flux tower sites during the past decade, which is mainly driven by an increase in precipitation. Future efforts to refine the RCTM system will benefit from long-term network-based monitoring of vegetation biomass, C fluxes, and SOC stocks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

COSMIC DAWN: Distributed Analysis of Wireless at Nextscale

Distributed Analysis of Wireless at Nextscale (DAWN) is a novel simulation framework for large-scale design-space exploration (DSE) of unmodified software-defined radio (SDR) applications interacting in a scalable, high-fidelity, virtual physics environment. The software-defined nature of the coupled software-physics simulation leverages hardware emulation to permit in-depth examination and modification of not only the electromagnetic environment, including each signal in flight, but also the precise state of system software and components. DAWN supports modular, customizable physics environments allowing realistic propagation effects so that computationally efficient empirical models, reduced order/surrogate models, or large-scale, high-fidelity, site-specific simulations can be used as a propagation medium based on scenario requirements. This paper introduces DAWN’s design and initial implementation, detailing key architectural components, including the Physics Realization Engine (PhyRE), Runtime Infrastructure for Simulation Environments (RISE), and the design space exploration (DSE) suite. It concludes with demonstrations using unmodified 4G/LTE software available from srsRAN on computing resources ranging from a small cluster to ORNL’s Frontier Exascale system.

Wise, Mike [ORNL] (ORCID:0000000266120641)↗
DOE OSTI2023

The Effects of the Local Environment on a Compact Radio Interferometer I: Cross-Coupling in the Tianlai Dish Pathfinder Array

The visibilities measured by radio astronomical interferometers include non-astronomical correlated signals that arise from the local environment of the array. These correlated signals are especially important in compact arrays such as those under development for 21cm intensity mapping. The amplitudes of the contaminated visibilities can exceed the expected 21cm signal and represent a significant systematic effect. We study the receiver noise radiated by antennas in compact arrays and develop a model for how it couples to other antennas. We apply the model to the Tianlai Dish Pathfinder Array (TDPA), a compact array of 16, 6-m dish antennas. The coupling model includes electromagnetic simulations, measurements with a network analyzer, and measurements of the noise of the receivers. We compare the model to drift-scan observations with the array and set requirements on the level of antenna cross-coupling for 21cm intensity mapping instruments. Here, we find that for the TDPA, cross-coupling would have to be reduced by three orders of magnitude in order to contribute negligibly to the visibilities.

21cm intensity mapping↗
DOE OSTI2021

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies (M2SF-21SN010301072)

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress in modeling and experimental approaches towards the characterization of chemical and physical phenomena that could impact the long-term safety assessment of heatgenerating nuclear waste disposition in deep-seated clay/shale/argillaceous rock. International collaboration activities such as heater tests, continuous field data monitoring, and postmortem analysis of samples recovered from these have elucidated key information regarding changes in the engineered barrier system (EBS) material exposed to years of thermal loads. Chemical and structural analyses of sampled bentonite material from such tests as well as experiments conducted on these are key to the characterization of thermal effects affecting bentonite clay barrier performance and the extent of sacrificial zones in the EBS during the thermal period. Thermal, hydrologic, and chemical data collected from heater tests and laboratory experiments has been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches (e.g., continuum and discrete) to tackle issues related to flow and transport at various scales of the host-rock, its interactions with barrier materials, and EBS design concept.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Evaluating uncertainty in aerosol forcing of tropical precipitation shifts

Abstract. An observed southward shift in tropical rainfall over land between 1950 and 1985, followed by a weaker recovery post-1985, has been attributed to anthropogenic aerosol radiative forcing and cooling of the Northern Hemisphere relative to the Southern Hemisphere. We might therefore expect models that have a strong historic hemispheric contrast in aerosol forcing to simulate a further northward tropical rainfall shift in the near-term future when anthropogenic aerosol emission reductions will predominantly warm the Northern Hemisphere. We investigate this paradigm using a perturbed parameter ensemble (PPE) of transient coupled ocean–atmosphere climate simulations that span a range of aerosol radiative forcing comparable to multi-model studies. In the 20th century, in our single-model ensemble, we find no relationship between the magnitude of pre-industrial to 1975 inter-hemispheric anthropogenic aerosol radiative forcing and tropical precipitation shifts. Instead, tropical precipitation shifts are associated with major volcanic eruptions and are strongly affected by internal variability. However, we do find a relationship between the magnitude of pre-industrial to 2005 inter-hemispheric anthropogenic aerosol radiative forcing and future tropical precipitation shifts over 2006 to 2060 under scenario RCP8.5. Our results suggest that projections of tropical precipitation shifts will be improved by reducing aerosol radiative forcing uncertainty, but predictive gains may be offset by temporary shifts in tropical precipitation caused by future major volcanic eruptions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Simulations of aerosol pH in China using WRF-Chem (v4.0): sensitivities of aerosol pH and its temporal variations during haze episodes

Aerosol pH is a fundamental property of aerosols in terms of atmospheric chemistry and its impact on air quality, climate, and health. Precise estimation of aerosol pH in chemical transport models (CTMs) is critical for aerosol modeling and thus influences policy development that partially relies on results from model simulations. We report the Weather Research and Forecasting Model coupled with Chemistry (WRF-Chem) simulated PM 2.5 pH over China during a period with heavy haze episodes in Beijing, and explore the sensitivity of the modeled aerosol pH to factors including emissions of nonvolatile cations (NVCs) and NH 3 , aerosol phase state assumption, and heterogeneous production of sulfate. We find that default WRF-Chem could predict spatial patterns of PM 2.5 pH over China similar to other CTMs, but with generally lower pH values, largely due to the underestimation of alkaline species (NVCs and NH 3 ) and the difference in thermodynamic treatments between different models. Increasing NH 3 emissions in the model would improve the modeled pH in comparison with offline thermodynamic model calculations of pH constrained by observations. In addition, we find that the aerosol phase state assumption and heterogeneous sulfate production are important in aerosol pH predictions for regions with low relative humidity (RH) and high anthropogenic SO 2 emissions, respectively. These factors should be better constrained in model simulations of aerosol pH in the future. Analysis of the modeled temporal trend of PM 2.5 pH in Beijing over a haze episode reveals a clear decrease in pH from 5.2 ± 0.9 in a clean period to 3.6 ± 0.5 in a heavily polluted period. The increased acidity under more polluted conditions is largely due to the formation and accumulation of secondary species including sulfuric acid and nitric acid, even though being modified by alkaline species (NVCs, NH 3 ). Our result suggests that NO 2 oxidation is unlikely to be important for heterogeneous sulfate production during the Beijing haze as the effective pH for NO 2 oxidation of S(IV) is at a higher pH of ~6.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.

Preconditioner, Nonlinear, Porous media, Multiphas↗
DOE OSTI2022

Increased Variability of Biomass Burning Emissions in CMIP6 Amplifies Hydrologic Cycle in the CESM2 Large Ensemble

Abstract Historical simulations performed for the Coupled Model Intercomparison Project Phase 6 used biomass burning emissions between 1997 and 2014 containing higher spatial and temporal variability compared to emission inventories specified for earlier years, and compared to emissions used in previous (e.g., CMIP5) simulation intercomparisons. Using the Community Earth System Model version 2 Large Ensemble, we show this increased biomass burning emissions variability leads to amplification of the hydrologic cycle poleward of 40°N. Notably, the high variability of biomass burning emissions leads to increased latent heat fluxes, column‐integrated precipitable water, and precipitation. Greater ocean heat uptake, weaker meridional energy transport from the tropics, greater atmospheric shortwave and longwave absorption, and lower relative humidity act to moderate this hydrologic cycle amplification. Our results suggest it is not only the secular changes (on multidecadal timescales) in biomass burning emissions that impact the hydrologic cycle, but also the shorter timescale variability in emissions.

Heyblom, Kyle B.↗
DOE OSTI2022

Fluid structure interaction of a subaqueous pendulum: Analyzing the effect of wake correction via large eddy simulations

The dynamic behavior of a subaqueous cylindrical pendulum and corresponding flow dynamics are investigated. The objectives were twofold: (i) to examine whether the two-dimensional model equations sufficiently capture the three-dimensional dynamics and (ii) to investigate the emerging three-dimensional vortical flow structures. Large eddy simulations with two-way coupling fluid structure interaction were carried out using the immersed boundary method to simulate the motion of the pendulum and its interactions with the initially stagnant water. The resulting pendulum motion is compared against measured data obtained in a series of experimental tests to validate the simulation results and the model equations with and without wake corrections. An analysis of the flow vorticity revealed the development of a vortex ring during the first swing and the formation of tip vortices. The evolution of the vortex rings emerging from the motion of the subaqueous cylindrical pendulum was visualized using Q-criteria showing a reasonable agreement with vortical structures observed in the experiment using particle imaging velocimetry. The hydrodynamic moments acting on the simulated pendulum and the moments calculated from the model equations are analyzed. Using the insights from these numerical simulations, a modification of the wake correction is proposed to enhance the accuracy of the rate of decay and period. The transient effect of coherent flow on pendulum dynamics, especially the added mass effect, is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Tardigrade, Version 1.1x

Tardigrade is a collection of functions, libraries, and stand-alone code which enables the simulation of materials using the higher-order micromorphic framework. The tools present are the interface to INL's MOOSE code which is used as the underlying FEA solver, several constitutive equations (linear elasticity, a pressure-sensitive elasto-plastic model, crystal plasticity, and additional models for geo-materials) useful for demonstration purposes and the simulation of some materials, the micromorphic filter which converts DNS information to micromorphic stress-deformation quantities, and the overlap coupling framework which enables multi-scale simulations of a coupled higher-order macroscale and a classically defined microscale.

Miller, Nathan↗
DOE OSTI2025

Development, validation, and verification of multi-pass thermo-mechanical welding simulations using the open-source MOOSE framework: NeT TG4 benchmark weldment

This study develops and validates a sequentially coupled thermo-mechanical welding simulation for the three-pass 316L stainless steel NeT TG4 benchmark weldment using the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) and the Nuclear Engineering Material model Library (NEML). A diffused ellipsoidal heat source was calibrated against thermocouple data and weld macrographs to accurately model the fusion zone geometry and transient thermal fields. Material hardening is represented using the Lemaitre-Chaboche mixed isotropic-kinematic hardening model, while four annealing models - no annealing, single-stage at 1050 °C and 1300 °C, and two-stage at 800 °C/1300 °C - were implemented to assess the impact of annealing models on the accuracy of the predicted welding-induced plasticity, distortions, and residual stresses. The predictions were validated against experimental measurements and benchmarked against results from commercial software, demonstrating that thermo-mechanical MOOSE welding simulations achieve comparable accuracy with enhanced computational efficiency. This work highlights the potential of using open-source finite element frameworks like MOOSE for advanced manufacturing simulations.

Ji, Wendy [Australian Nuclear Science and Technolo↗