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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Artificial to Spiking Neural Networks Conversion with Calibration in Scientific Machine Learning

Here, we introduce a method to convert physics-informed neural networks (PINNs), commonly used in scientific machine learning, to spiking neural networks (SNNs), which are expected to have higher energy efficiency compared to traditional artificial neural networks (ANNs). We first extend the calibration technique of SNNs to arbitrary activation functions beyond ReLU, making it more versatile, and we prove a theorem that ensures the effectiveness of the calibration. We successfully convert PINNs to SNNs, enabling computational efficiency for diverse regression tasks in solving multiple differential equations, including the unsteady Navier–Stokes equations. We demonstrate great gains in terms of overall efficiency, including separable PINNs (SPINNs), which accelerate the training process. Overall, this is the first work of this kind and the proposed method achieves relatively good accuracy with low spike rates.

PINN↗
DOE OSTI2025

Physics-Informed Neural Networks for PDE-Constrained Optimization and Control

The goal of optimal control is to determine a sequence of inputs for maximizing or minimizing a given performance criterion subject to the dynamics and constraints of the system under observation. This work introduces Control Physics-Informed Neural Networks (PINNs), which simultaneously learn both the system states and the optimal control signal in a single-stage framework that leverages the system’s underlying physical laws. While prior approaches often follow a two-stage process-modeling, the system first and then devising its control—the presented novel framework embeds the necessary optimality conditions directly into the network architecture and loss function. We demonstrate the effectiveness of the novel methodology by solving various open-loop optimal control problems governed by analytical, one-dimensional, and two-dimensional partial differential equations (PDEs).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A comparison of surrogate constitutive models for viscoplastic creep simulation of HT-9 steel

Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex – often involving coupled differential equations describing the effect of specific deformation modes – their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. In conclusion, we define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Model Form Error Correction for a Black-Box Thermal Battery Heat Transfer Simulation

Thermal batteries are crucial for supplying power to high-consequence engineering applications such as rockets. Computational simulations have been developed to predict thermal battery behavior, but these simulations often suffer from modeling errors, including model form uncertainty. Addressing this uncertainty can be achieved by quantifying either the model discrepancy in the output or the model form error (MFE) in the governing equation. MFE is particularly valuable as it can be better extrapolated beyond observed outputs, which is essential for predictions involving changes in external system loading, system configuration and geometry, or output quantities. This paper employs a state estimation approach to estimate MFE using experimental data and then utilizes machine learning (ML) to model its relationship with state variables. A nonintrusive technique is used to estimate MFE in a black-box thermal battery heat transfer simulation. The trained machine learning model for MFE is then applied to correct simulation predictions under extrapolated initial conditions and battery configurations. In conclusion, the methodology's performance is evaluated using additional experimental data, demonstrating its effectiveness in improving prediction accuracy.

Batteries↗
DOE OSTI2024

EFIT-Prime: Probabilistic and physics-constrained reduced-order neural network model for equilibrium reconstruction in DIII-D

We introduce EFIT-Prime, a novel machine learning surrogate model for EFIT (Equilibrium FIT) that integrates probabilistic and physics-informed methodologies to overcome typical limitations associated with deterministic and ad hoc neural network architectures. EFIT-Prime utilizes a neural architecture search-based deep ensemble for robust uncertainty quantification, providing scalable and efficient neural architectures that comprehensively quantify both data and model uncertainties. Physically informed by the Grad–Shafranov equation, EFIT-Prime applies a constraint on the current density J tor and a smoothness constraint on the first derivative of the poloidal flux, ensuring physically plausible solutions. Furthermore, the spatial location of the diagnostics is explicitly incorporated in the inputs to account for their spatial correlation. Extensive evaluations demonstrate EFIT-Prime's accuracy and robustness across diverse scenarios, most notably showing good generalization on negative-triangularity discharges that were excluded from training. Timing studies indicate an ensemble inference time of 15 ms for predicting a new equilibrium, offering the possibility of plasma control in real-time, if the model is optimized for speed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1983

Identification and stochastic control of helicopter dynamic modes

A general treatment of parameter identification and stochastic control for use on helicopter dynamic systems is presented. Rotor dynamic models, including specific applications to rotor blade flapping and the helicopter ground resonance problem are emphasized. Dynamic systems which are governed by periodic coefficients as well as constant coefficient models are addressed. The dynamic systems are modeled by linear state variable equations which are used in the identification and stochastic control formulation. The pure identification problem as well as the stochastic control problem which includes combined identification and control for dynamic systems is addressed. The stochastic control problem includes the effect of parameter uncertainty on the solution and the concept of learning and how this is affected by the control's duel effect. The identification formulation requires algorithms suitable for on line use and thus recursive identification algorithms are considered. The applications presented use the recursive extended kalman filter for parameter identification which has excellent convergence for systems without process noise.

Molusis, J. A.↗
NASA NTRS1982

Chemorheology of reactive systems: Finite element analysis

The equations which govern the nonisothermal flow of reactive fluids are outlined, and the means by which finite element analysis is used to solve these equations for the sort of arbitrary boundary conditions encountered in industrial practice are described. The performance of the computer code is illustrated by several trial problems, selected more for their value in providing insight to polymer processing flows than as practical production problems. Although a good deal remains to be learned as to the performance and proper use of this numerical technique, it is undeniably useful in providing better understanding of today's complicated polymer processing problems.

Douglas, C.↗
DOE OSTI2026

Higher-order LaSDI: Reduced order modeling with multiple time derivatives

Solving complex partial differential equations (PDEs) is essential across scientific disciplines but often requires numerical models that can be prohibitively expensive in time-sensitive applications. Reduced-order models (ROMs) address this challenge by exploiting low-dimensional structure to create fast approximations. The Latent Space Dynamics Identification (LaSDI) framework has demonstrated success in learning ROMs for parameterized PDE families, but remains limited to first-order systems. Here, in this paper, we propose Higher-Order LaSDI (HLaSDI), which extends the LaSDI framework to PDEs with arbitrary order of time derivatives. This generalization significantly expands the applicability of LaSDI-based methods to systems previously outside their scope, including hyperbolic PDEs. We demonstrate HLaSDI’s accuracy and efficiency on several linear and nonlinear benchmark problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Physics-Informed Neural Network (PINN) Prediction of Mixed Mass-Heat-Crystallization Limited Methane Hydrate Formation and Dissociation in Micro-Confinement

The creation and use of Physics-Informed Neural Networks (PINNs) for simulating the dynamics of methane hydrate formation and dissociation will be presented. The PINN framework's main benefit is its capacity to impose physical consistency with only a partial comprehension of the governing equations. This makes the algorithm especially useful for systems with little experimental evidence or a lack of theoretical knowledge. A strong basis for forecasting methane hydrate behavior over the verified operating ranges of 30.0-80.9 bar pressure and 1.0-4.0 K sub-cooling conditions is provided by the combination of conductive heat transfer equations and mixed mass-transfer–crystallization kinetics. PINNs were more accurate at predicting the mixed mass-heat-crystallization limited kinetics than conventional Artificial Neural Networks (ANNs), demonstrating remarkable predictive accuracy for methane hydrate production over the ANN model. The efficiency of incorporating physical limitations from first principles into machine learning frameworks for methane hydrate crystallizations is reinforced by these findings. For hydrate-related applications in energy generation, carbon sequestration, and climate modelling, our study establishes PINNs as a computational tool that is both scalable and efficient. The proven capacity to close the gap between conventional physics-based simulations and solely data-driven models creates new opportunities for expedited hydrate research and practical applications.

Hartman, Ryan L [NYU Tandon School of Engineering]↗
NASA NTRS2019

Ongoing Breakthroughs in Convective Parameterization

While the increase of computer power mobilizes a part of the community towards models with explicit convection or based on machine learning, we review the part of the literature dedicated to convective parameterization development for large-scale forecast and climate models. Recent findings: Many developments are underway to overcome endemic limitations of traditional convective parameterizations, either in unified or multi-object frameworks: scale-aware and stochastic approaches, new prognostic equations or representations of new components such as cold pools. Understanding their impact on the emergent properties of a model remains challenging, due to subsequent tuning of parameters and the limited understanding given by traditional metrics. Summary: Further effort still needs to be dedicated to the representation of the life cycle of convective systems, in particular their mesoscale organization and associated cloud cover. The development of more process-oriented metrics based on new observations is also needed to help quantify model improvement and better understand the mechanisms of climate change.

parameterizations for large-scale models↗
NASA NTRSDate not supplied

Harmonized Sentinel-1 SAR Global River Geometry and Inundation Database

Satellite-based observations on river geometries are sporadic in time, space, or both. Most satellite-based surface water maps, river widths, water surface elevations (WSE), slopes, and bathymetry are asynchronized in time and space. The current configuration of satellites such as Sentinel-6 measured the WSE but is missing the river width, slopes, and depths. To advance hydrological sciences research, there is a need to produce a harmonized time series of river geometry data of non-SWOT satellites in partnership with the upcoming SWOT mission. The SWOT satellite will measure river width, height, and slope but missing river depth measurements in space and time. Further, none of these current satellites measure the WSE, river width, and slopes synchronously. In this work, we use the Sentinel-1 SAR satellite data archive from 2015 to the present to create a global river width and surface water database at the reach scale. A modified version of the Sentinel SAR surface water classification algorithm from ASF is used to quantify the surface water extent on the stream approximately every six days (at the equator) at 10m spatial resolution globally. This 10m water mask is fed into a workflow to quantify the river widths, surface water inundations, slopes, and synthetic bathymetry in SWORD (SWOT River Database) stream networks. A Satellite HAND is used to address the cloud obscured surface water observations using a trained machine learning algorithm. We use WSE derived from the Global Water Monitor from NASA GSFC, Hydroweb from LEGOS, and ICESat-2 to harmonize the WSE observation. And Landsat-8/9 and Sentinel-2 water observations to fill the gaps in the Sentinel-1 SAR database. We use Congo River Basin as a test case where we have more than 500 radar altimetry-based WSE, continuous series of Sentinel-1, ICESat-2, Landsat-8/9, and Sentinel-2 observations. A Congo River hydrologic model is used to generate the streamflow discharge. The satellite observed river reaches are assimilated with the stream flows computed by the routing models. And the downstream reaches in the river network without satellite observations get optimized for discharge/river geometry at each observation cycle. Our final product is a harmonized river geometry dataset (reach's water extent, WSE, slope, synthetic bathymetry) for Congo Basin's SWORD reaches.

Chandana Gangodagamage↗
DOE OSTI2024

Temperature-dependent mechanical properties and crystal plasticity parameters for additively manufactured Haynes-214 alloy: Experiments and numerical modeling

Our experimental mechanical testing data demonstrated that the additively manufactured (AM) laser powder bed fusion (L-PBF) Haynes-214 alloy exhibits non-linear mechanical properties as the temperature rises from ambient to 870 °C. Crystal plasticity (CP) simulations provide an effective approach to gaining deeper insights into microstructure-property linkages under thermomechanical loading. This method can reduce the need for costly high-temperature mechanical testing while accounting for the effects of crystallographic texture and grain morphology on the mechanical behavior of AM materials. However, calibrating a CP model is time-consuming because individual simulations are computationally expensive and hundreds (or more) of iterations over parameter sets may be required. To address this issue, we have designed a machine learning-differential evolution (ML-DE) CP framework that can accurately interpolate the tensile properties of AM L-PBF Haynes-214 alloy across a wide temperature range from ambient to 870 °C, with minimal reliance on experimental data. The framework uses electron backscatter diffraction (EBSD) measurements to generate statistically equivalent microstructural volume elements to serve as inputs to the CP modeling framework. Stress–strain curves were generated from 1000 CP simulations, which serve as the training data set for the three ML regression algorithms explored: linear, extra-trees, and multi-layer perceptron. These three regression models were independently evaluated to compare their efficiency and identify the most suitable algorithm for the given problem. Results revealed that the extra-trees ML regressor outperforms the other models in both qualitative and quantitative aspects with an R 2 of 0.98. Subsequently, the differential evolution optimization approach is employed to calibrate the ML-based CP material parameters with experimental results obtained at various temperatures. Finally, temperature-dependent CP material parameters are formulated. The effectiveness and efficiency of the designed framework are validated through comparison with experimental results, demonstrating a high degree of agreement. These calibrated parametric constitutive equations enable further use of the CP model to study the deformation behavior of this alloy under a wide range of thermo-mechanical loading conditions.

36 MATERIALS SCIENCE↗
NASA NTRS1997

A Comparison of PETSC Library and HPF Implementations of an Archetypal PDE Computation

Two paradigms for distributed-memory parallel computation that free the application programmer from the details of message passing are compared for an archetypal structured scientific computation a nonlinear, structured-grid partial differential equation boundary value problem using the same algorithm on the same hardware. Both paradigms, parallel libraries represented by Argonne's PETSC, and parallel languages represented by the Portland Group's HPF, are found to be easy to use for this problem class, and both are reasonably effective in exploiting concurrency after a short learning curve. The level of involvement required by the application programmer under either paradigm includes specification of the data partitioning (corresponding to a geometrically simple decomposition of the domain of the PDE). Programming in SPAM style for the PETSC library requires writing the routines that discretize the PDE and its Jacobian, managing subdomain-to-processor mappings (affine global- to-local index mappings), and interfacing to library solver routines. Programming for HPF requires a complete sequential implementation of the same algorithm, introducing concurrency through subdomain blocking (an effort similar to the index mapping), and modest experimentation with rewriting loops to elucidate to the compiler the latent concurrency. Correctness and scalability are cross-validated on up to 32 nodes of an IBM SP2.

Hayder, M. Ehtesham↗
DOE OSTI2026

Physics vs structure: A systematic benchmark of learning strategies for multi-zone building thermal dynamics

Recent advances in physics-informed and data-driven machine learning promise improved thermal models for advanced building control, yet there is limited quantitative evidence on when added physics structure and architectural complexity are beneficial. Here, this work presents a systematic benchmark of five representative system identification methods for modeling multi-zone building thermal dynamics: linear state-space models, multi-layer perceptrons, neural state-space models, neural ordinary differential equations, and physically-consistent neural networks. The methods are evaluated across multiple data regimes and zone coupling strategies. Using a high-fidelity multi-zone commercial building emulator, we examine short-term and long-term prediction accuracy, computational efficiency, and ease of development. Our results reveal critical trade-offs between prediction performance, model complexity, and physical consistency. We demonstrate that decoupled, nonlinear black-box models consistently outperform coupled physics-constrained architectures in both predictive accuracy and out-of-distribution robustness in majority of the test cases for the building type considered in the study. Our findings quantify the cost of complexity in building thermal modeling and provide concrete, actionable, scenario-based guidelines for selecting model classes for control-oriented applications.

Building thermal modeling↗
DOE OSTI2025

SPIKANs: separable physics-informed Kolmogorov–Arnold networks

Physics-Informed Neural Networks (PINNs) have emerged as a promising method for solving partial differential equations (PDEs) in scientific computing. While PINNs typically use multilayer perceptrons (MLPs) as their underlying architecture, recent advancements have explored alternative neural network structures. One such innovation is the Kolmogorov–Arnold Network (KAN), which has demonstrated benefits over traditional MLPs, including faster neural scaling and better interpretability. The application of KANs to physics-informed learning has led to the development of Physics-Informed KANs (PIKANs), enabling the use of KANs to solve PDEs. However, despite their advantages, KANs often suffer from slower training speeds, particularly in higher-dimensional problems where the number of collocation points grows exponentially with the dimensionality of the system. To address this challenge, we introduce Separable Physics-Informed Kolmogorov–Arnold Networks (SPIKANs). This novel architecture applies the principle of separation of variables to PIKANs, decomposing the problem such that each dimension is handled by an individual KAN. This approach drastically reduces the computational complexity of training without sacrificing accuracy, facilitating their application to higher-dimensional PDEs. Through a series of benchmark problems, we demonstrate the effectiveness of SPIKANs, showcasing their superior scalability and performance compared to PIKANs and highlighting their potential for solving complex, high-dimensional PDEs in scientific computing.

Kolmogorov-Arnold networks↗
NASA NTRS2018

Parallelization of a Six Degree of Freedom Entry Vehicle Trajectory Simulation Using OpenMP and OpenACC

The art and science of writing parallelized software, using methods such as Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC), is dominated by computer scientists. Engineers and non-computer scientists looking to apply these techniques to their project applications face a steep learning curve, especially when looking to adapt their original single threaded software to run multi-threaded on graphics processing units (GPUs). There are significant changes in mindset that must occur; such as how to manage memory, the organization of instructions, and the use of if statements (also known as branching). The purpose of this work is twofold: 1) to demonstrate the applicability of parallelized coding methodologies, OpenMP and OpenACC, to tasks outside of the typical large scale matrix mathematics; and 2) to discuss, from an engineer’s perspective, the lessons learned from parallelizing software using these computer science techniques. This work applies OpenMP, on both multi-core central processing units (CPUs) and Intel® Xeon Phi™ 7210, and OpenACC on GPUs. These parallelization techniques are used to tackle the simulation of thousands of entry vehicle trajectories through the integration of six degree of freedom (DoF) equations of motion (EoM). The forces and moments acting on the entry vehicle, and used by the EoM, are estimated using multiple models of varying levels of complexity. Several benchmark comparisons are made on the execution of six DoF trajectory simulation: single thread Intel® Xeon® E5-2670 CPU, multi-thread CPU using OpenMP, multi-thread Xeon Phi™ 7210 using OpenMP, and multi-thread NVIDIA® Tesla® K40 GPU using OpenACC. These benchmarks are run on the Pleiades Supercomputer Cluster at the National Aeronautics and Space Administration (NASA) Ames Research Center (ARC), and a Xeon Phi™ 7210 node at NASA Langley Research Center (LaRC).

Green, Justin S.↗
DOE OSTI2025

Generative learning of densities on manifolds

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent) spaces in the high-dimensional data (ambient) space. Two approaches for sampling from the latent data density are described. The first is a score-based diffusion model, which is trained to map a standard normal distribution to the latent data distribution using a neural network. The second one involves solving an Itô stochastic differential equation in the latent space. Additional realizations of the data are generated by lifting the samples back to the ambient space using Double Diffusion Maps , a recently introduced technique typically employed in studying dynamical system reduction; here the focus lies in sampling densities rather than system dynamics. The proposed approaches enable sampling high dimensional data densities restricted to low-dimensional, a priori unknown manifolds. The efficacy of the proposed framework is demonstrated through a benchmark problem and a material with multiscale structure.

Double diffusion maps↗
DOE OSTI2025

Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state

We study the accuracy of Kohn–Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with temperature-independent local/semilocal density functionals to determine the equations of state at compression ratios of 3x–7x and temperatures near 1 MK. We find very good agreement with path integral Monte Carlo benchmarks, while having significantly smaller error bars and smoother data, demonstrating the accuracy of DFT for the study of WDM and HDM at such conditions. In addition, using a Δ-machine learned force field scheme, we confirm that the DFT results are insensitive to the choice of exchange-correlation functional, whether local, semilocal, or nonlocal.

Suryanarayana, Phanish (ORCID:0000000151720049)↗