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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Newton trust-region methods with primary variable switching for simulating high temperature multiphase porous media flow

Coupling multiphase flow with energy transport due to high temperature heat sources introduces significant new challenges since boiling and condensation processes can lead to dry-out conditions with subsequent re-wetting. The transition between two-phase and single-phase behavior can require changes to the primary dependent variables adding discontinuities as well as extending constitutive nonlinear relations to extreme physical conditions. Practical simulations of large-scale engineered domains lead to Jacobian systems with a very large number of unknowns that must be solved efficiently using iterative methods in parallel on high-performance computers. Performance assessment of potential nuclear repositories, carbon sequestration sites and geothermal reservoirs can require numerous Monte-Carlo simulations to explore uncertainty in material properties, boundary conditions, and failure scenarios. Due to the numerical challenges, standard NR iteration may not converge over the range of required simulations and require more sophisticated optimization method like trust-region. In this study, we use the open-source simulator PFLOTRAN for the important practical problem of the safety assessment of future nuclear waste repositories in the U.S. DOE geologic disposal safety assessment Framework. The simulator applies the PETSc parallel framework and a backward Euler, finite volume discretization. We demonstrate failure of the conventional NR method and the success of trust-region modifications to Newton’s method for a series of test problems of increasing complexity. Trust-region methods essentially modify the Newton step size and direction under some circumstances where the standard NR iteration can cause the solution to diverge or oscillate. Furthermore, we show how the Newton Trust-Region method can be adapted for Primary Variable Switching (PVS) when the multiphase state changes due to boiling or condensation. The simulations with high-temperature heat sources which led to extreme nonlinear processes with many state changes in the domain did not converge with NR, but they do complete successfully with the trust-region methods modified for PVS. This implementation effectively decreased weeks of simulation time needing manual adjustments to complete a simulation down to a day. Finally, we show the strong scalability of the methods on a single node and multiple nodes in an HPC cluster.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

A time-parallel method for scalable heat transfer simulations of additive manufacturing

Here, a major challenge in simulating the thermal behavior in additive manufacturing processes is the disparate length and time scales between transport phenomena occurring in the melt pool and the component. A common simulation approach relies on spatial decomposition for parallel computing, but due to the nature of heat transfer in AM, where most of the computational expenditure is localized near the melt pool, the computational speedup from spatial parallelization saturates quickly. Therefore, additional parallelism by means of time-domain decomposition is needed to fully take advantage of high-performance computing (HPC) resources. This work introduces a time-parallel method to improve the computational scalability of additive manufacturing simulations on HPC systems, while maintaining high temporal resolution of heat transfer near the melt pool. The method, inspired by the nonlinear paraexp formalism, performs an iterative superposition of nonlinear solutions to the initial value problem, integrating the heat equation across overlapping time-parallel intervals. For a single layer of the NIST AMB2018–01 L7 benchmark problem, the method achieves a 38.51x speedup in wall-clock time with a maximum error in the global temperature solution of 0.99%. This reduces the total solution time from 196.72 min to 5.11 min on 128 nodes of the ORNL Frontier supercomputer. The tradeoff between accuracy and total wall-clock time is investigated and recommendations for time-parallel deployment for AM problems are made.

Additive manufacturing↗
DOE OSTI2025

PETSc/TAO developments for GPU-based early exascale systems

The Portable Extensible Toolkit for Scientific Computation (PETSc) library provides scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization via the Toolkit for Advanced Optimization (TAO). PETSc is used in dozens of scientific fields and is an important building block for many simulation codes. During the U.S. Department of Energy’s Exascale Computing Project, the PETSc team has made substantial efforts to enable efficient utilization of the massive fine-grain parallelism present within exascale compute nodes and to enable performance portability across exascale architectures. We recap some of the challenges that designers of numerical libraries face in such an endeavor, and then discuss the many developments we have made, which include the addition of new GPU backends, features supporting efficient on-device matrix assembly, better support for asynchronicity and GPU kernel concurrency, and new communication infrastructure. In conclusion, we evaluate the performance of these developments on some pre-exascale systems as well as the early exascale systems Frontier and Aurora, using compute kernel, communication layer, solver, and mini-application benchmark studies, and then close with a few observations drawn from our experiences on the tension between portable performance and other goals of numerical libraries.

Exascale Computing Project (ECP)↗
DOE OSTI2021

Iterative Linearization for Phasor-Defined Optimal Power Dispatch

Optimal power flow (OPF) problems, which dispatch power targets to controllable generating units across a network, must generally account for non-convex constraints on power flow. Furthermore, adapting those problems so as to make them solvable with convex optimization techniques is an area of much academic and operational interest. In this paper, we present a method for solving OPF as a quadratic program by iteratively refining and re-initializing a linearized model of power flow based on the outputs of an associated nonlinear solver. The linear model on which we demonstrate this method is an adapted version of an approximation designed for use with unbalanced distribution networks. As an important benefit, the model allows for the explicit inclusion of nodal voltage phasor values in both the OPF problem's objective and its constraints, which opens the door to the idea of phasor-based control (PBC) design. We show in simulations on the IEEE 13-node test feeder that our method quickly converges to a set of phasor targets that are sufficiently precise for use in operations at the distribution level.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Approximating Trajectory Constraints With Machine Learning – Microgrid Islanding With Frequency Constraints

Here, we introduce deep earning aided constraint encoding to tackle the frequency-constraint microgrid scheduling problem. The nonlinear function between system operating condition and frequency nadir is approximated by using a neural network, which admits an exact mixed-integer formulation (MIP). This formulation is then integrated with the scheduling problem to encode the frequency constraint. With the stronger representation power of the neural network, the resulting commands can ensure adequate frequency response in a realistic setting in addition to islanding success. The proposed method is validated on a modified 33-node system. Successful islanding with a secure response is simulated under the scheduled commands using a detailed three-phase model in Simulink. The advantages of our model are particularly remarkable when the inertia emulation functions from wind turbine generators are considered.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Shortest path network interdiction with asymmetric uncertainty

Abstract This paper considers an extension of the shortest path network interdiction problem that incorporates robustness to account for parameter uncertainty. The shortest path interdiction problem is a game of two players with conflicting agendas and capabilities: an evader, who traverses the arcs of a network from a source node to a sink node using a path of shortest length, and an interdictor, who maximizes the length of the evader's shortest path by interdicting arcs on the network. It is usually assumed that the parameters defining the network are known exactly by both players. We consider the situation where the evader assumes the nominal parameter values while the interdictor uses robust optimization techniques to account for parameter uncertainty or sensor degradation. We formulate this problem as a nonlinear mixed‐integer semi‐infinite bilevel program and show that it can be converted into a mixed‐integer linear program with a second order cone constraint. We use random geometric networks and transportation networks to perform computational studies and demonstrate the unique decision strategies that our variant produces. Solving the shortest path interdiction problem with asymmetric uncertainty protects the interdictor from investing in a strategy that hinges on key interdictions performing as promised. It also provides an alternate strategy that mitigates the risk of these worst‐case possibilities.

Punla‐Green, She'ifa Z.↗
DOE OSTI2022

Learning Distributed Geometric Koopman Operator for Sparse Networked Dynamical Systems

Koopman operator theory provides an alternative to study nonlinear networked dynamical systems by mapping the state space to an abstract higher dimensional space where the system evolution is linear. Recent works show the application of graph neural networks (GNNs) to learn state to object-centric embeddings and achieve centralized block-wise computation of Koopman operator (KO) under additional assumptions on the underlying agents properties and constraints on the KO structure. However, the computational complexity of learning the Koopman increases exponentially for networked systems where the number of possible system states grows in a combinatorial fashion with the number of nodes. The learning challenge is further amplified for sparse networks by two factors: 1) sample sparsity for learning the Koopman operator in the non-linear space, and 2) the divergence in the dynamics of individual nodes or from one subgraph to another. Our work aims to address these challenge by formulating the representation learning of networked dynamical systems into a multi-agent paradigm and learning the Koopman operator in a distributive manner. The computational as well as performance advantages of distributed Koopman is predominant for sparse networks whereas for fully connected networks, it is shown to coincide with the centralized one. The empirical study on rope system, network of oscillators and a synthetic power system show comparable and superior performance along with computational benefits with the state-of-the-art methods.

Mukherjee, Sayak↗
DOE OSTI2025

Resonant metasurface‐enabled quantum light sources for single‐photon emission and entangled photon‐pair generation

Light encodes information in multiple degrees of freedom (e.g., frequency, amplitude, and phase), enabling high‐speed, high‐bandwidth communication through fiber optics. Unlike classical light, quantum light (single or entangled photons) can transmit quantum states over long distances without loss of coherence, thereby coherently interconnecting quantum nodes for distributed quantum entanglement. Quantum light sources are critical for developing scalable quantum networks aimed at distributed quantum computing, quantum teleportation, and secure quantum communications. However, existing quantum light sources suffer from limited integrability, insufficient spectral and spatial tunability, and inefficiencies in achieving mass‐produced, deterministic, on‐demand quantum light generation. These limitations significantly hinder progress toward direct, on‐chip integration with quantum processing units and detectors – an essential step toward scalable quantum networks. Resonant metasurfaces that leverage photonic modes – such as Mie resonances, guided‐mode resonances, or symmetry‐protected bound states in the continuum – offer strong spatial and temporal confinement of electromagnetic fields, characterized by high quality factors and small mode volumes. These metasurfaces greatly enhance linear and nonlinear light‐matter interactions, making them ideal for efficient on‐chip quantum light generation and manipulation. Here, we describe recent advances in nanoscale quantum light sources and quantum photonic state manipulation enabled by resonant metasurfaces. We also provide an outlook on next‐generation miniaturized quantum light sources achievable through materials innovations in quantum emitters, the co‐design of resonant metasurfaces, and ultimately, the heterogeneous integration of emerging layered van der Waals materials with resonant metasurfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Materials Selection Principles for Designing Electro‐Thermal Neurons

Artificial neurons exhibiting volatile threshold switching and action potential‐like oscillations are crucial for brain‐inspired computing. While Complimentary Metal‐Oxide‐Semiconductor (CMOS)‐based strategies require hundreds of transistors to simulate each neuron, neuronal oscillations arise spontaneously in individual electro‐thermal devices due to nonlinearities like the Mott transition in VO 2 . Despite improved understanding of the physics, quantitative connections between neuronal performance and material properties remain under‐explored, preventing predictive neuron design and rational materials selection. In this work, a physics‐aware forward design methodology is developed for interrogating a wide palette of materials with properties varying by orders of magnitude, and their performance (high frequency, high dynamical reconfigurability and low power) under external circuit and device geometry constraints is assessed. The space of viable materials is identified to be much larger than previously recognized, with candidates from a range of materials classes, including Ge, GaP and MoS 2 . CMOS‐compatible performance (such as 100 GHz oscillating frequencies) can be achieved with CMOS‐compatible node sizes (≈10 nm). Finally, combinations of material properties yielding desired neuronal performance under uncertain design constraints are considered. This work solidifies forward design principles for electro‐thermal neuron devices, a necessary pre‐condition for inverse design from desired neuronal performance to required materials properties.

compact model↗
DOE OSTI2024

Testing and modeling of CLT-to-CLT joints made using hardwood dowels and screws with varying spacing

With the increasing popularity of mass timber, utilizing large-diameter wood screws and hardwood dowels can offer an easy and cost-efficient way to join structural elements. However, the existing research on hardwood dowels is limited to single fastener joints under monotonic loading. No research is available on the group effects of joints with multiple hardwood dowels. Here, this paper presents the results of 96 monotonic and cyclic single-shear plane CLT-to-CLT joint tests with hardwood dowels (Red Oak and Yellow Birch, 25.4 mm diameter) and self-tapping wood screws (8 mm diameter) in Grand-Fir CLT, where screws were inserted both perpendicular and at a 45-degree angle to the grain for comparison to hardwood dowels. The study evaluated the mechanical properties of the joints by changing fastener spacing. Mechanical properties such as yielding and peak strength, displacement, elastic and yielding stiffness, and ductility were evaluated. The results showed equal strength and stiffness properties for hardwood dowels comparable with large-diameter screws. Additionally, the hardwood dowel joints demonstrated moderate ductility properties. The strength and stiffness of the tested joints were compared with analytical equations found in the literature by considering the group action factor of the fasteners. Lastly, a nonlinear force-displacement model was presented and compared to the experimental results and analytical calculations, which gives the possibility to predict and optimize the mechanical behavior of hardwood dowel and screw joints with varying numbers and spacing between fasteners.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Parameterized Neural Ordinary Differential Equations: Applications to Computational Physics Problems

This work proposes an extension of neural ordinary differential equations (NODEs) by introducing an additional set of ODE input parameters to NODEs. This extension allows NODEs to learn multiple dynamics specified by the input parameter instances. Our extension is inspired by the concept of parameterized ordinary differential equations, which are widely investigated in computational science and engineering contexts, where characteristics of the governing equations vary over the input parameters. We apply the proposed parameterized NODEs (PNODEs) for learning latent dynamics of complex dynamical processes that arise in computational physics, which is an essential component for enabling rapid numerical simulations for time-critical physics applications. For this, we propose an encoder-decoder-type framework, which models latent dynamics as PNODEs. We demonstrate the effectiveness of PNODEs with important benchmark problems from computational physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Recent Hydrodynamic Modeling Enhancements in OpenFAST

To improve the hydrodynamic modeling capabilities of the offshore wind design and modeling tool OpenFAST, a restructuring of the HydroDyn hydrodynamics module was undertaken with several new features implemented. The generation of the wave field is now separated from HydroDyn into a new module called SeaState. Unlike previous versions of HydroDyn, which precomputed the wave kinematics at the undisplaced positions of the hydrodynamic nodes, the new SeaState module computes the complete time history of the wave field at the vertices of a user-defined wave grid. During the simulation, the wave kinematics at any point within the grid can be efficiently interpolated, allowing the strip-theory wave loads to be evaluated based on the wave kinematics at the displaced structure position. A phase correction was also implemented for the potential-flow wave-exciting loads to account for large structure displacements. Several wave-stretching methods were implemented for the strip-theory solution along with a wave-load redistribution method that ensures smooth variation of the nodal loads as the nodes of a discrete hydrodynamic mesh enter and exit the water. The load smoothing is included to avoid the excitation of unphysical high-frequency structural vibration during hydroelastic simulations. The MacCamy-Fuchs diffraction correction for the strip-theory solution and the capability to insert a constrained NewWave into extreme stochastic sea states with directional spreading were also added. The present article documents the formulations of the new improvements to HydroDyn with example applications and numerical results.

constrained wave↗
DOE OSTI2022

Recent Hydrodynamic Modeling Enhancements in OpenFAST: Preprint

To improve the hydrodynamic modeling capabilities of the offshore wind design and modeling tool OpenFAST, a restructuring of the HydroDyn hydrodynamics module was undertaken with several new features implemented. The generation of the wave field is now separated from HydroDyn into a new module called SeaState. Unlike previous versions of HydroDyn, which precomputed the wave kinematics at the undisplaced positions of the hydrodynamic nodes, the new SeaState module computes the complete time history of the wave field at the vertices of a user-defined wave grid. During the simulation, the wave kinematics at any point within the grid can be efficiently interpolated, allowing the strip-theory wave loads to be evaluated based on the wave kinematics at the displaced structure position. A phase correction was also implemented for the potential-flow wave-exciting loads to account for large structure displacements. Several wave-stretching methods were implemented for the strip-theory solution along with a wave-load redistribution method that ensures smooth variation of the nodal loads as the nodes of a discrete hydrodynamic mesh enter and exit the water. The load smoothing is included to avoid the excitation of unphysical high-frequency structural vibration during hydroelastic simulations. The MacCamy-Fuchs diffraction correction for the strip-theory solution and the capability to insert a constrained NewWave into extreme stochastic sea states with directional spreading were also added. The present article documents the formulations of the new improvements to HydroDyn with example applications and numerical results.

constrained wave↗
DOE OSTI2026

From atomistic models to machine learning: Predictive design of nanocarbons under extreme conditions

The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled synthesis pathways. While detonation shockwaves provide the high-pressure, high-temperature environment required for nanodiamond formation, subsequent cooling and decompression dictate whether the diamond phase is preserved or transformed into other nanocarbon structures. Here, in this study, we employ GPU-accelerated reactive molecular dynamics (ReaxFF) simulations to investigate the graphitization and structural remodeling of detonation nanodiamond under nonlinear quench and pressure-release trajectories. We further investigate how the initial nanodiamond morphology; cuboctahedral, octahedral, or hexagonal prism influences the resulting transformation products. Evolution of nanostructure, allotrope (via simulated x-ray diffraction), carbon hybridization, and ring statistics are tracked during a two-stage quench from 5000 K to 60 GPa. Rapid cooling combined with slow decompression optimizes cubic diamond retention, whereas slow cooling with rapid pressure release promotes surface-to-core graphitization, producing concentric sp 2 -hybridized layers and hollowed inner shells. Octahedral nanodiamonds evolve into carbon nano-onions, initially forming bucky diamonds that progressively transform into fully sp 2 -hybridized structures, while hexagonal prisms preferentially form parallel-stacked graphite layers resembling carbon dots. Transient hexagonal diamond (lonsdaleite) emerges as an interfacial phase, suggesting potential reversibility in the shock-induced graphite-to-diamond transformation pathway transformation route. To extend predictive capabilities, we trained machine learning (ML) regressors on over 10 5 node-hours of molecular dynamics (MD) trajectories. A multilayer perceptron (MLP) model reliably predicts the number of graphitized layers from temperature–pressure trajectories with a coefficient of determination (R 2 ) exceeding 0.90. This high predictive fidelity enables efficient, high-throughput mapping of the synthesis parameter space for optimized graphitization outcomes. Collectively, morphological control combined with optimized quench–decompression conditions promote the selective synthesis of nanocarbon allotropes. This work establishes a data-driven framework for the rational, a priori design of carbon nanomaterials for applications in energy storage, sensing, and biomedicine.

Detonation nanodiamond remodeling↗
DOE OSTI2023

Nonlinear photoconductivities and quantum geometry of chiral multifold fermions

Here, chiral multifold fermions are quasiparticles that appear only in chiral crystals such as transition metal silicides in the cubic B20 structure (i.e., the CoSi family), and they may show exotic physical properties. Here we study the injection and shift photoconductivities and also the related geometrical quantities for several types of chiral multifold fermions, including spin-1/2 as well as pseudospin-1 and -3/2 fermions, dubbed as Kramers Weyl, triple-point, and Rarita-Schwinger-Weyl (RSW) fermions, respectively. We utilize the minimal symmorphic model to describe the triple-point fermions (TPF). We also consider the more realistic model Hamiltonian for the CoSi family including both linear and quadratic terms. We find that injection currents due to circularly polarized light are quantized as a result of the Chern numbers carried by the multifold fermions within the linear models. Surprisingly, we discover that in the TPF model, the linear shift conductivities, responsible for the shift current generation by linearly polarized light, are proportional to the pseudo spin-orbit coupling and independent of photon frequency. In contrast, for the RSW and Kramer Weyl fermions, the linear shift conductivity is linearly proportional to photon frequency. The numerical results agree with the power-counting analysis for quadratic Hamiltonians. The frequency independence of the linear shift conductivity could be attributed to the strong resonant symplectic Christoffel symbols of the flat bands. Moreover, the calculated symplectic Christoffel symbols show significant peaks at the nodes, suggesting that the shift currents are due to the strong geometrical response near the topological nodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures

Quantum mechanical calculations for material modeling using Kohn–Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for N smallest eigenvector-eigenvalue pairs, with N proportional to the number of electrons in the material system. Here, these calculations are computationally demanding and have asymptotic cubic scaling complexity with the number of electrons. Large-scale matrix eigenvalue problems arising from the discretization of the Kohn–Sham DFT equations employing a systematically convergent basis traditionally rely on iterative orthogonal projection methods, which are shown to be computationally efficient and scalable on massively parallel computing architectures. However, as the size of the material system increases, these methods are known to incur dominant computational costs through the Rayleigh–Ritz projection step of the discretized Kohn–Sham Hamiltonian matrix and the subsequent subspace diagonalization of the projected matrix. This work explores the potential of polynomial expansion approaches based on recursive Fermi-operator expansion as an alternative to the subspace diagonalization of the projected Hamiltonian matrix to reduce the computational cost. Subsequently, we perform a detailed comparison of various recursive polynomial expansion approaches to the traditional approach of explicit diagonalization on both multi-node central processing unit and graphics processing unit architectures and assess their relative performance in terms of accuracy, computational efficiency, scaling behavior, and energy efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Codiscovering graphical structure and functional relationships within data: A Gaussian Process framework for connecting the dots

Most problems within and beyond the scientific domain can be framed into one of the following three levels of complexity of function approximation. Type 1: Approximate an unknown function given input/output data. Type 2: Consider a collection of variables and functions, some of which are unknown, indexed by the nodes and hyperedges of a hypergraph (a generalized graph where edges can connect more than two vertices). Given partial observations of the variables of the hypergraph (satisfying the functional dependencies imposed by its structure), approximate all the unobserved variables and unknown functions. Type 3: Expanding on Type 2, if the hypergraph structure itself is unknown, use partial observations of the variables of the hypergraph to discover its structure and approximate its unknown functions. These hypergraphs offer a natural platform for organizing, communicating, and processing computational knowledge. While most scientific problems can be framed as the data-driven discovery of unknown functions in a computational hypergraph whose structure is known (Type 2), many require the data-driven discovery of the structure (connectivity) of the hypergraph itself (Type 3). We introduce an interpretable Gaussian Process (GP) framework for such (Type 3) problems that does not require randomization of the data, access to or control over its sampling, or sparsity of the unknown functions in a known or learned basis. Its polynomial complexity, which contrasts sharply with the super-exponential complexity of causal inference methods, is enabled by the nonlinear ANOVA capabilities of GPs used as a sensing mechanism.

Science & Technology - Other Topics↗