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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Hydrodynamic characterization of the coastal pioneer array ocean observing system

Ocean observation buoys require relatively small amounts of power, yet traditionally necessitate costly resupply trips for battery replacement. With the offshore location of the buoys and small power requirements, wave energy may be an effective solution for providing consistent and reliable power to support the buoy instrumentation. The US National Science Foundation Ocean Observatories Initiative (OOI) includes arrays of point absorber-like buoy systems used for ocean observation that have been deployed at multiple locations including the Southern Mid-Atlantic Bight. A study is currently underway to design a pitch resonator wave energy converter to supplement existing renewable energy generation for powering observation instrumentation. This paper details field measurements from surface moorings of the OOI Coastal Pioneer Array, which informs the subsequent development of a numerical model for the moored observation system. The model is developed in Wave Energy Converter Simulator (WEC-Sim), which leverages the Simscape multibody solver within the MATLAB/Simulink framework and linear potential flow theory to simulate the hydrodynamic interactions and multibody dynamics in 6 degrees of freedom. Multiple tuning variables are considered to produce a model for the system that matches well with empirical data (about 8% error). In conclusion, the WEC-Sim model will serve as a platform for integrating the pitch resonator wave energy converter concept and deployment preparation (detailed design including power take-off and control systems, response evaluation, etc.).

hydrodynamic modeling↗
DOE OSTI2024

Surrogate Model Guided Optimization of Expensive Black-Box Multi-Objective Problems: A Posteriori Methods

Many engineering applications require the simultaneous optimization of multiple conflicting objective functions. Often, these objective functions are evaluated using highly accurate computer simulations that are computationally too expensive to be evaluated hundreds or thousands of times during optimization. Thus, the goal is to find good approximations of the Pareto front using as few of these expensive simulations as possible. Here, we describe an optimization approach based on surrogate models and diverse sampling strategies to accelerate the search for the Pareto solutions. We use a separate surrogate model for approximating each objective function and then we use the surrogate models to inform where additional expensive simulations should be run. The surrogate models are updated in an active learning framework whenever new information from the expensive simulations becomes available. The sampling strategies aim at balancing local improvements of the approximate Pareto front and global exploration to identify the extrema and fill in large gaps of the approximate Pareto front. We demonstrate on a large set of benchmark problems the effectiveness of the method for finding good approximations of the Pareto front.

MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An Enhanced Virtual Crack Closure Technique for Stress Intensity Factor Calculation along Arbitrary Crack Fronts and the Application in Hydraulic Fracturing Simulation

The virtual crack closure technique (VCCT) is widely used for calculating energy release rates along crack fronts and modeling the propagation of cracks in solid materials. Although the VCCT formulation for smooth crack fronts has been sufficiently addressed in the literature, the application of VCCT to a nonsmoothed crack front with sharp corners warrants further investigation. In this study, we describe an enhanced VCCT to calculate energy release rates and stress intensity factors for cracks with arbitrary shapes in 3D domains discretized on structured grids. The formulations of the enhanced VCCT were developed and implemented into a multiphysics simulation environment capable of simulating crack propagation in the framework of linear elastic fracture mechanics. Comparisons with existing analytical/numerical solutions and other VCCT approaches were performed to verify the enhanced VCCT in terms of SIF calculation along nonsmoothed crack fronts. We then applied the enhanced VCCT to a hydraulically driven penny-shaped fracture problem to further demonstrate its capability to simulate nonsmoothed fracture propagation.

02 PETROLEUM↗
DOE OSTI2017

An ice sheet model validation framework for the Greenland ice sheet

We propose a new ice sheet model validation framework the Cryospheric Model Comparison Tool (CMCT) that takes advantage of ice sheet altimetry and gravimetry observations collected over the past several decades and is applied here to modeling of the Greenland ice sheet. We use realistic simulations performed with the Community Ice Sheet Model (CISM) along with two idealized, non-dynamic models to demonstrate the framework and its use. Dynamic simulations with CISM are forced from 1991 to 2013 using combinations of reanalysis-based surface mass balance and observations of outlet glacier flux change. We propose and demonstrate qualitative and quanti- tative metrics for use in evaluating the different model simulations against the observations. We find 10 that the altimetry observations used here are largely ambiguous in terms of their ability to distinguish one simulation from another. Based on basin- and whole-ice-sheet scale metrics, the model initial condition as well as output from idealized and dynamic models all provide an equally reasonable representation of the ice sheet surface (mean elevation differences of <1 m). This is likely due to their short period of record, biases inherent to digital elevation models used for model initial conditions, and biases resulting from firn dynamics, which are not explicitly accounted for in the models or observations. On the other hand, we find that the gravimetry observations used here are able to unambiguously distinguish between simulations of varying complexity, and along with the CMCT, can provide a quantitative score for assessing a particular model and/or simulation. The new framework demonstrates that our proposed metrics can distinguish relatively better from relatively worse simulations and that dynamic ice sheet models, when appropriately initialized and forced with the right boundary conditions, demonstrate predictive skill with respect to observed dynamic changes occurring on Greenland over the past few decades. An extensible design will allow for continued use of the CMCT as future altimetry, gravimetry, and other remotely sensed data become available for use in ice sheet model validation.

58 GEOSCIENCES↗
DOE OSTI2025

Paradigm for global gyrokinetic turbulence

Using a novel wave-number-advection algorithm, we describe a method to add global profile curvature terms to the local gyrokinetic equations. This approach enables a high-precision global simulation capability without sacrificing the efficiency and spectral accuracy of local simulations. Preliminary numerical results suggest that there are two distinct types of global correction to the local result: (1) a trivial shift of the local result in radius, (2) a non-trivial decorrelation that is roughly equivalent to the well-known E×B shear effect. This interpretation provides a new, intuitive framework for understanding global gyrokinetic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Constraining the Dynamo Layers in Jupiter and Saturn with Observations and Scaling Laws

The dipole-dominated magnetic fields of Jupiter and Saturn provide evidence for active dynamos operating within their deep interiors, yet the depth of the convecting dynamo layers remains poorly constrained. While magnetic field observations, gravity data, and interior models each provide partial insight, they have not been combined into a single, self-consistent picture of the internal structure. Here, we develop a framework that links observed magnetic field strength with intrinsic heat flux and gravity-constrained interior structure using energy-based dynamo scaling laws. By relating the axial magnetic field strength to the convective power, we infer the radial thickness of the dynamo-generating region for both Jupiter and Saturn. The constants of proportionality in the scaling relations are derived using independent constraints from Earth observations, Jupiter observations, and numerical dynamo simulations. Applied to Jupiter, this framework shows how the inferred dynamo layer thickness is coupled to the outer boundary of the dynamo region. Thinner dynamo layers are predicted when the outer boundary shifts to shallower depths, and no solutions are possible when the outer boundary is less than 73% of Jupiter’s radius. These results constrain plausible geometries for future numerical dynamo simulations. Extending the analysis to Saturn, we find a thick, deep-seated dynamo layer with an outer radius at 42% of the radius to be most plausible. An alternative solution with an inner radius of the dynamo region at 60% of the planetary radius, as suggested by ring seismology models, requires a very thin dynamo layer, occupying only 2%–3% of the total radius.

Geosciences↗
NASA NTRSDate not supplied

Particle Interaction Physics Model Formulation for Plume-Surface Interaction Erosion and Cratering

The Predictive Simulation Capability development team of the STMD Game Changing Development sponsored PSI project is implementing computational simulation capability for the efficient and accurate prediction of Plume-Surface Interaction induced surface erosion and cratering in Martian and Lunar environments. The status of the Focus Area 3 of the PSI project in the generation and efficient application of accurate soil particle composition modeling in the Gas-Granular Flow Solver (GGFS) computational framework is presented. The process of constitutive closure model database generation using DEM particle interaction modeling for capturing the effects of irregular particle shape and poly-disperse mixture distribution effects is outlined. This capability has now been ported to NASA supercomputer assets and NASA engineers successfully demonstrated technology and skillset transfer in model generation for spherical and irregularly shaped, mono-disperse and bi-disperse mixture compositions. Assessment of the computational efficiency and practicality of the academic serially executed DEM tools on NASA supercomputers identified the need to migrate to a DEM framework capable of performing parallel simulations in a simultaneous process orchestrated in an automated setup, execution, database extraction, and dataset delivery ready for application simulations. The LIGGGHTS DEM toolset has been selected as the most suitable tool to migrate the DEM simulations. Once the soil model generation process is implemented, models capturing the shape and poly-dispersity effects will be generated to perform much refined validation simulations against the experiments performed under the PSI project. The application readiness of the soil models currently operational in GGFS was presented for the example of a full scale, 3-D simulation of the plume induced erosion and crater formation of the Apollo LM at an elevation of 5m above ground in a low pressure, near vacuum background.

Peter A Liever↗
NASA NTRSDate not supplied

Particle Interaction Physics Model Formulation for Plume-Surface Interaction Erosion and Cratering

The Predictive Simulation Capability development team of the STMD Game Changing Development sponsored PSI project is implementing computational simulation capability for the efficient and accurate prediction of Plume-Surface Interaction induced surface erosion and cratering in Martian and Lunar environments. The status of the Focus Area 3 of the PSI project in the generation and efficient application of accurate soil particle composition modeling in the Gas-Granular Flow Solver (GGFS) computational framework is presented. The process of constitutive closure model database generation using DEM particle interaction modeling for capturing the effects of irregular particle shape and poly-disperse mixture distribution effects is outlined. This capability has now been ported to NASA supercomputer assets and NASA engineers successfully demonstrated technology and skillset transfer in model generation for spherical and irregularly shaped, mono-disperse and bi-disperse mixture compositions. Assessment of the computational efficiency and practicality of the academic serially executed DEM tools on NASA supercomputers identified the need to migrate to a DEM framework capable of performing parallel simulations in a simultaneous process orchestrated in an automated setup, execution, database extraction, and dataset delivery ready for application simulations. The LIGGGHTS DEM toolset has been selected as the most suitable tool to migrate the DEM simulations. Once the soil model generation process is implemented, models capturing the shape and poly-dispersity effects will be generated to perform much refined validation simulations against the experiments performed under the PSI project. The application readiness of the soil models currently operational in GGFS was presented for the example of a full scale, 3-D simulation of the plume induced erosion and crater formation of the Apollo LM at an elevation of 5m above ground in a low pressure, near vacuum background.

Peter A Liever↗
DOE OSTI2018

The Effect of Topology in Lewis Pair Functionalized Metal Organic Frameworks on CO 2 Adsorption and Hydrogenation

We have used density functional theory and classical grand canonical Monte Carlo simulations to identify two functionalized metal organic frameworks (MOFs) that have the potential to be used for both CO 2 capture from flue gas and catalytic conversion of CO 2 to valuable chemicals. These new materials based on MIL-140B and MIL-140C functionalized with Lewis pair (acid and base) moieties, which are integrated into the framework linkers. In this work, we show that the Lewis pair functional groups are capable of catalyzing heterolytic dissociation of H 2 and subsequent hydrogenation of CO 2 through concerted 2-H addition. We have examined the effect of pore size and framework topology on the competitive binding of H 2 and CO 2 . We show that the small pore size of functionalized MIL-140B stabilizes the formation of a pre-activated CO 2 species and that this pre-activated CO 2 has a lower overall reaction barrier for hydrogenation of CO 2 to formic acid than a competing pathway in the same material that does not go through a pre-activated complex. We demonstrate that steric hindrance can potentially break energy scaling relationships, which limit the ability to optimize traditional heterogeneous catalysts, by independently changing one part of the CO 2 hydrogenation pathway, without negatively impacting other parts of the pathway. Specifically, we show that steric effects can reduce the CO 2 hydrogenation barrier without impacting the H 2 dissociation barrier or binding energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Methodology for Generating Covariance Data of Thermal Neutron Scattering Cross Sections

This paper details and implements a framework for evaluating thermal neutron scattering cross sections that provide S(α,β) data and covariance data for hydrogen in light water. This methodology involves perturbing model parameters of molecular dynamics potentials and fitting the simulation results to experimental data. The framework is general and can be applied to any material or simulation method. The fit is made using the Unified Monte Carlo method to experimentally measure double-differential scattering cross sections of light water at the Spallation Neutron Source at Oak Ridge National Laboratory. Mean values and covariance data were generated for model parameters, phonon density of states, double-differential cross sections, and total scattering cross sections. These posterior parameter values were very similar to their prior values with a maximum relative error of 0.54%. This falls within in the Unified Monte Carlo–calculated uncertainties on the order of 2.7%. Additionally, posterior double-differential cross sections agree favorably with ENDF/B-VIII.0 cross sections. The new thermal scattering law was tested by comparing it against benchmarks from the International Criticality Safety Benchmark Evaluation Project Handbook, which showed a slight improvement over the ENDF/B-VIII.0 library. Additionally, the covariance matrix of the phonon density of states was validated to confirm that the spread of k eff from the density of states used to generate the covariance matrix was similar to the spread of k eff from the density of states of the sampled covariance matrix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Sensitivity and Effective Parameterization of a Multi-Scale Model of Proton-Exchange-Membrane Water Electrolysis

The development of proton-exchange-membrane water electrolysis (PEMWE) is crucial to establishing a green-hydrogen infrastructure. Active research in hydrogen technologies is focused on minimizing costs, improving efficiency, and mitigating safety risks. In this study, sensitivity analyses were performed using a physics-based model and used to identify critical parameters capable of reducing overpotentials and safety risks. These parameters include operational (i.e. temperature), structural (i.e. thickness of the components), and material properties (i.e. exchange current density). Simulated results suggest that better engineering of the membrane electrode assemblies (MEA) can offset intrinsic limitations. Membrane thickness and conductivity yielded the largest percent change on performance. Gas crossover was observed to be sensitive to diffusion, solubility, and bubble formation. Current density regimes were identified, where each crossover parameter was most influential. MEA parameterization serves as a framework for theoretical PEMWE optimization simulations and input for design criteria for future research targets.

Dizon, A↗
DOE OSTI2018

A Non-hydrostatic Variable Resolution Atmospheric Model in ACME

The Accelerated Climate Modeling for Energy (ACME) Project is designed to perform coupled climate simulations at high resolution on current and next generation DOE leadership class supercomputers. Prior to this project, the ACME atmospheric model employed the primitive equations of motion, which constrained its maximum resolution and limited the physical phenomena that it could resolve. Our team removed this constraint by implementing a non-hydrostatic (NH) atmospheric model in the ACME Framework. Collaboration with SciDAC FASTMath institutes facilitated improvements to key technologies needed for the non-hydrostatic model. This model was tested in a variable resolution framework, which enables high resolution simulation regions at reasonable computational costs. The correct performance of the NH model was verified with standard dynamical-core tests, and by demonstrating that it reproduced expected climate statistics in the hydrostatic regime. The completed model was applied to evaluate the limitations of existing turbulent mountain stress and gravity wave drag parameterizations, in order to demonstrate the power of the new nonhydrostatic model to model new phenomena and enhance the quality of present day 1/4 degree simulations.

Hall, David Matthew↗
DOE OSTI2023

System and method for simulation-assisted additive manufacturing involving estimating anisotropic deformation

A simulation-assisted additive manufacturing system and method for generating an anisotropic compensation to account for non-uniform deformation due to additive manufacturing and service loading. The predicted deformation may not be fully defined. The present disclosure provides a system and method for estimating the missing deformation data through regression analysis. The present disclosure also provides an integrated framework where the various simulated-assisted design modules are configured for two-way communication and sharing access to changes to the model.

Kim, Seokpum↗
DOE OSTI2024

Simulation of triggering and evolution of ELM by pellet injection in EAST under BOUT++ framework

A BOUT ++ three-field magnetohydrodynamic model is employed to study the triggering and evolution of edge localized mode (ELM) by Li pellets injected along the outer mid-plane in the EAST configuration. The linear simulation shows that compared with a large deposition on the pedestal top (scenario I), a smaller deposition within the steep-gradient pedestal region (scenario II) can stimulate much larger linear growth rates of all-n peeling-ballooning modes (PBMs). The nonlinear simulation shows that there exists a pellet size threshold for ELM triggering for two deposition locations; the threshold for scenario I predicted in the present study matches the EAST observation well. Comparison of the two scenarios reveals that a smaller deposition is sufficient to trigger an ELM in a much shorter time in scenario II, whose ELM size is comparable to that in scenario I. This conclusion confirms previous DIII-D and ASDEX-Upgrade observations, suggesting that the steep-gradient pedestal region is a favorable deposition location for ELM triggering with minimum pellet size. Simulation analyses also find that the positive radial gradient of the hump-like pressure profile in the outer mid-plane induced by the pellet deposition plays a different role in the two scenarios. In scenario I, the force resulting from the gradient hinders the outflow of core plasmas and in return, the perturbation is suppressed from spreading inwards after ELM crashes. In scenario II, with a sizable deposition, the gradient results in another competitive perturbation growth region during the linear phase, thus dispersing the free energy and reducing the efficiency of destabilizing PBMs by pellet injection. The suppressing effect of saturated zonal flow on other modes, the short ELM fast crash phase, and the restricting transport effect of the positive radial pressure gradient work together to constrain the pedestal energy loss, especially when the pellet deposition amount is high.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2023

Modeling the Formation and Eruption of Coronal Structures by Linking Data-Driven Magnetofrictional and MHD Simulations for AR 12673

Context .The data-driven and time-dependent modeling of coronal magnetic fields is crucial for understanding solar eruptions. These efforts are complicated by the challenges of finding a balance between physical realism and computing efficiency. One possible technique is to couple two modeling approaches. Aims . Our aim here is to showcase our progress in using time-dependent magnetofrictional model (TMFM) results as input to dynamical magnetohydrodynamic (MHD) simulations. However, due to the different evolution processes in these two models, using TMFM snapshots in an MHD simulation is nontrivial. We address these issues, both physically and numerically, discuss the incompatibility of the TMFM output to serve as the initial condition in MHD simulations, and show our methods of mitigating this. The evolution of the flux systems and the cause of the eruption are investigated. Methods . TMFM is a prevalent approach that has proven to be a very useful tool in the study of the formation of unstable structures in the solar corona. In particular, it is capable of incorporating observational data as initial and boundary conditions and requires shorter computational time compared to MHD simulations. To leverage the efficiency of data-driven TMFM and also to simulate eruptive events in the MHD framework, one can apply TMFM up to a certain time before the expected eruption(s) and then proceed with the simulation in the full or ideal MHD regime in order to more accurately capture the eruption process. Results . We show the results of a benchmark test case with a linked TMFM and MHD simulation to study the evolution of NOAA active region 12673. A rise of a twisted flux bundle through the MHD simulation domain is observed, but we find that the rate of the rise and the altitude reached depends on the time of the TMFM snapshot that was used to initialize the MHD simulation and the helicity injected into the system. The analysis suggested that torus instability and slip-running reconnection could play an important role in the eruption. Conclusions . The results show that the linkage of TMFM and zero-β MHD models can be successfully used to model the eruptive coronal magnetic fields.

F. Daei↗
NASA NTRS2013

Simulation of the 23 July 2012 Extreme Space Weather Event: What if This Extremely Rare CME Was Earth Directed?

Extreme space weather events are known to cause adverse impacts on critical modern day technological infrastructure such as high-voltage electric power transmission grids. On 23 July 2012, NASA's Solar Terrestrial Relations Observatory-Ahead (STEREO-A) spacecraft observed in situ an extremely fast coronal mass ejection (CME) that traveled 0.96 astronomical units (approx. 1 AU) in about 19 h. Here we use the SpaceWeather Modeling Framework (SWMF) to perform a simulation of this rare CME.We consider STEREO-A in situ observations to represent the upstream L1 solar wind boundary conditions. The goal of this study is to examine what would have happened if this Rare-type CME was Earth-bound. Global SWMF-generated ground geomagnetic field perturbations are used to compute the simulated induced geoelectric field at specific ground-based active INTERMAGNET magnetometer sites. Simulation results show that while modeled global SYM-H index, a high-resolution equivalent of the Dst index, was comparable to previously observed severe geomagnetic storms such as the Halloween 2003 storm, the 23 July CME would have produced some of the largest geomagnetically induced electric fields, making it very geoeffective. These results have important practical applications for risk management of electrical power grids.

SPACE WEATHER↗
DOE OSTI2026

Demand response event simulator and risk-aware bidding tool for industrial customers

Incentive Based Demand Response (IBDR) program participation delivers financial benefits to the consumers and resiliency benefits to the electricity grid. Effectively participating in these programs as an industrial consumer requires bidding strategies that balance financial risk with operational constraints. Existing bidding tools tend not to fully incorporate stochastic IBDR event modeling, program specific baseline and payment/penalty calculations, or demand reduction process control schemes that account for the cascading impacts of shutdown in complex facilities. Here, this work presents an IBDR event simulator and risk-aware bidding framework tool integrating three key components: a flexible, parameterized demand response event generator that rigorously accounts for program structures and stochasticity, a demand response operational simulation model that generates explicit control strategies for load reduction, and a Monte Carlo simulator to evaluate financial risk for varied capacity bids. A case study at a wastewater treatment plant participating in PG&E's Capacity Bidding Program demonstrates the framework's utility. In the peak capacity price month of August, optimal bidding by the wastewater treatment plant nets a mean IBDR benefit of $101,000 (67% of the August electricity bill) with 0.4% probability of a financial loss. This framework enables industrial operators to make informed bidding decisions, negotiate better program terms with demand response load aggregators, and analyze energy flexibility investments at their facilities. Ultimately, this work reduces participation barriers in IBDR programs and supports the broader goal of enhancing grid reliability and renewable energy integration.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗