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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Fast explicit solutions for neutrino-electron scattering: Explicit asymptotic methods

Here, we present results of explicit asymptotic approximations applied to neutrino-electron scattering in a representative model of neutrino population evolution under conditions characteristic of core-collapse supernova explosions or binary neutron star mergers. It is shown that this approach provides stable solutions of these stiff systems of equations, with accuracy and time stepping comparable to that for standard implicit treatments such as backward Euler, fixed point iteration, and Anderson-accelerated fixed point iteration. Because each time step can be computed more rapidly with the explicit asymptotic approximation than with implicit methods, this suggests that algebraically stabilized explicit integration methods could be used to compute neutrino evolution coupled to hydrodynamics more efficiently in stellar explosions and mergers than the methods currently in use.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Implicit fast sweeping method for hyperbolic systems of conservation laws

Implicit time-accurate methods are often used to integrate stiff problems where explicit schemes impose severe time step restrictions. This paper presents an efficient numerical framework based on the Fast Sweeping Method (FSM) for solving linear and nonlinear hyperbolic systems of conservation laws. The solution at each discrete location is computed by sweeping the numerical domain in several predetermined directions that follow the causality of the characteristic families. The use of a fractional step strategy eliminates the need for a solution selection criterion while one-sided stencils limit the number of sweeps to at most 2 d for d space dimensions. This work focuses on the first-order implicit upwind method since it constitutes the building block for high-order conservative schemes. For problems where the degree of stiffness evolves over time, implicit-explicit hybridization can be accomplished with the same algorithm by simply switching the stencil at each time level. As opposed to traditional implicit solvers, the sweeping method does not require a local time linearization of the fluxes thereby preserving the nonlinear stability properties of the original implicit scheme. It also avoids the large computational and memory requirements associated with solving large block-diagonal systems of equations. Here, a series of one- and two-dimensional test cases are presented for the inviscid Burgers' equation and the reactive Euler equations. The results indicate that the implicit FSM can allow a major reduction in the number of time steps even in the presence of discontinuous solution profiles.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Absorbing boundary conditions in material point method adopting perfectly matched layer theory

This study focuses on solving the numerical challenges of imposing absorbing boundary conditions for dynamic simulations in the material point method (MPM). To attenuate elastic waves leaving the computational domain, the current work integrates the Perfectly Matched Layer (PML) theory into the implicit MPM framework. The proposed approach introduces absorbing particles surrounding the computational domain that efficiently absorb outgoing waves and reduce reflections, allowing for accurate modeling of wave propagation and its further impact on geotechnical slope stability analysis. The study also includes several benchmark tests to validate the effectiveness of the proposed method, such as several types of impulse loading and symmetric and asymmetric base shaking. The conducted numerical tests also demonstrate the ability to handle large deformation problems, including the failure of elasto-plastic soils under gravity and dynamic excitations. The findings extend the capability of MPM in simulating continuous analysis of earthquake-induced landslides, from shaking to failure.

58 GEOSCIENCES↗
DOE OSTI2020

A Numerical Study of Hypoxia in Chesapeake Bay Using an Unstructured Grid Model: Validation and Sensitivity to Bathymetry Representation

A three-dimensional unstructured-grid hydrodynamic and water quality model (Semi-implicit Cross-scale Hydroscience Intergrated System Model-Integrated Compartment Model) is applied successfully for Chesapeake Bay. The model is validated with observations of salinity, chlorophyll-a, dissolved oxygen, nutrients, and phytoplankton productions from the year 1991 to 1995 for the mainstem and some major tributaries, based on multiple model skill scores. Model experiments are conducted to test the importance of having (1) an accurate representation of bathymetry to correctly predict hypoxia and other processes and (2) a high-resolution model grid for tributaries to correctly simulate water quality variables. Further, comparison with the model experiment results with bathymetry smoothing indicates that bathymetry smoothing, as commonly used for many systems, changes the stratification and lateral circulation pattern, resulting in more salt intrusion into shallow water regions, and an increase in the freshwater age. Consequently, a model with bathymetry smoothing can lead to an unrealistic prediction of the distribution of hypoxia and phytoplankton production. Local grid refinement shows significant improvement of model simulations on local stratification and water quality variables. Overall, the use of high-resolution unstructured grid model leads to a faithful representation of the complex geometry, and thus a seamless cross-scale capability for simulating water quality processes in the Bay including tributaries and tidal creeks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

ESMs Latent Space Exploration for Uncertainty Quantification and Spatiotemporal Downscaling

This final report for DOE Award DE-SC0023044 presents advances in two key areas of climate modeling: (1) representative climate model selection and (2) Earth System Model (ESM) downscaling using hybrid AI methods. The first section introduces a reordered, three-stage workflow to select representative GCM runs that more effectively balance historical skill with ensemble spread, validated across Texas, Bihar, and New York. The second section introduces two novel super-resolution frameworks, ViSIR and ViFOR, that integrate Vision Transformers with sinusoidal and Fourier-based implicit neural representations. These models achieve state-of-the-art reconstruction accuracy for ESM variables including surface temperature and heat fluxes. The report includes detailed methodology, benchmarks, and results, demonstrating significant gains in uncertainty quantification, spatial fidelity, and scalability for climate-impact studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A fast, matrix-based method to perform omnidirectional pressure integration

Abstract Experimentally-measured pressure fields play an important role in understanding many fluid dynamics problems. Unfortunately, pressure fields are difficult to measure directly with non-invasive, spatially resolved diagnostics, and calculations of pressure from velocity have proven sensitive to error in the data. Omnidirectional line integration methods are usually more accurate and robust to these effects as compared to implicit Poisson equations, but have seen slower uptake due to the higher computational and memory costs, particularly in 3D domains. This paper demonstrates how omnidirectional line integration approaches can be converted to a matrix inversion problem. This novel formulation uses an iterative approach so that the boundary conditions are updated each step, preserving the convergence behavior of omnidirectional schemes while also keeping the computational efficiency of Poisson solvers. This method is implemented in Matlab and also as a GPU-accelerated code in CUDA-C++. The behavior of the new method is demonstrated on 2D and 3D synthetic and experimental data. Three-dimensional grid sizes of up to 125 million grid points are tractable with this method, opening exciting opportunities to perform volumetric pressure field estimation from 3D PIV measurements.

42 ENGINEERING↗
DOE OSTI2022

Fast Solution of Fully Implicit Runge--Kutta and Discontinuous Galerkin in Time for Numerical PDEs, Part I: the Linear Setting

Fully implicit Runge--Kutta (IRK) methods have many desirable properties as time integration schemes in terms of accuracy and stability, but high-order IRK methods are not commonly used in practice with numerical PDEs due to the difficulty of solving the stage equations. This paper introduces a theoretical and algorithmic preconditioning framework for solving the systems of equations that arise from IRK methods applied to linear numerical PDEs (without algebraic constraints). Additionally, this framework also naturally applies to discontinuous Galerkin discretizations in time. Under quite general assumptions on the spatial discretization that yield stable time integration, the preconditioned operator is proven to have condition number bounded by a small, order-one constant, independent of the spatial mesh and time-step size, and with only weak dependence on number of stages/polynomial order; for example, the preconditioned operator for 10th-order Gauss IRK has condition number less than two, independent of the spatial discretization and time step. The new method can be used with arbitrary existing preconditioners for backward Euler-type time-stepping schemes and is amenable to the use of three-term recursion Krylov methods when the underlying spatial discretization is symmetric. The new method is demonstrated to be effective on various high-order finite-difference and finite element discretizations of linear parabolic and hyperbolic problems, demonstrating fast, scalable solution of up to 10th-order accuracy. The new method consistently outperforms existing block preconditioning approaches, and in several cases, the new method can achieve 4th-order accuracy using Gauss integration with roughly half the number of preconditioner applications and wallclock time as required using standard diagonally IRK methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Machine learning of consistent thermodynamic models using automatic differentiation

In this study, we propose a data-driven method to describe consistent equations of state (EOS) for arbitrary systems. Complex EOS are traditionally obtained by fitting suitable analytical expressions to thermophysical data. A key aspect of EOS is that the relationships between state variables are given by derivatives of the system free energy. In this work, we model the free energy with an artificial neural network and utilize automatic differentiation to directly learn the derivatives of the free energy. We demonstrate this approach on two different systems, the analytic van der Waals EOS and published data for the Lennard-Jones fluid, and we show that it is advantageous over direct learning of thermodynamic properties (i.e., not as derivatives of the free energy but as independent properties), in terms of both accuracy and the exact preservation of the Maxwell relations. Furthermore, the method implicitly provides the free energy of a system without explicit integration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Thermodynamics-guided machine learning model for predicting convective boundary layer height and its multi-site applicability

Accurate estimation of convective boundary layer height (CBLH) is vital for weather, climate, and air quality modeling. Machine learning (ML) shows promise in CBLH prediction, but input parameter selection often lacks physical grounding, limiting generalizability. This study introduces a novel ML framework for CBLH prediction, integrating thermodynamic constraints and the diurnal CBLH cycle as an implicit physical guide. Boundary layer growth is modeled as driven by surface heat fluxes and atmospheric heat absorption represented with the low tropospheric stability, using the diurnal cycle as input and output. TPOT and AutoKeras are employed to select optimal models, validated against Doppler lidar-derived CBLH data, achieving an R 2 of 0.84 across untrained years. Comparisons of eddy covariance (ECOR) and energy balance Bowen ratio (EBBR) flux measurements show the same prediction capability. Models trained on the ARM SGP C1 site with ECOR data and tested at E37 and E39 yield R 2 values of 0.79 and 0.81, respectively, demonstrating their adaptability. The ML model trained with all sites' data slightly enhances the performance compared with ML models trained over single-site data. The interquartile range for predicted CBLH is consistently narrower than that for DL-derived CBLH, reflecting lower variability in predicted CBLH compared to DL-derived CBLH, which is influenced by additional factors, which are not well represented with the model inputs. The model's generalizability across multiple sites at the ARM SGP site demonstrates its potential for transfer to greater distances, offering a scalable approach for enhancing boundary layer parameterization in atmospheric models.

Chu, Yufei [Stony Brook Univ., NY (United States)]↗
DOE OSTI2025

Axisymmetric gyrokinetic simulation of ASDEX-Upgrade scrape-off layer using a conservative implicit BGK collision operator

Collisions play an important role in turbulence and transport of fusion plasmas. For kinetic simulations, as the collisionality increases in the domain of interest, the size of the time step to resolve the collisional physics can become overly restrictive in an explicit time integration scheme, leading to high computational cost. With the aim of overcoming such restriction, we have implemented an implicit Bhatnagar–Gross–Krook (BGK) collision operator for use in the discontinuous Galerkin full-f gyrokinetic solver within the Gkeyll framework, which, when combined with Gkeyll's traditional explicit time integrator for collisionless advection, can significantly increase the time step in gyrokinetic simulations of highly collisional regimes. To ensure conservation of density, momentum, and energy, we utilize an iterative scheme to correct the discretized approximation to the equilibrium Maxwellian distribution to which the BGK collision operator relaxes. We have further generalized the BGK infrastructure, both the implicit scheme and the correction routine, to handle cross-species collisions. This improved implicit and conservative BGK operator is benchmarked against the more accurate but more computationally expensive Lenard–Bernstein–Dougherty (LBD) operator, which has been utilized in prior studies with Gkeyll. The implicit BGK operator enables 2D axisymmetric simulations of the ASDEX-Upgrade scrape-off layer to run 56 times faster to completion than the simulations with the LBD operator, because the BGK operator is more robust and converges at a lower resolution than is required by the LBD operator. Additionally, in this more collisional limit, we demonstrate that the results of our simulations utilizing the implicit BGK operator agreed well with simulations utilizing the more computationally expensive LBD operator.

Gyrokinetic simulations↗
DOE OSTI2026

SAVY-4000 Finite-Element Drop Test Analysis

PFE Auxiliary Systems conducted drop testing on SAVY-4000 containers to evaluate structural response under 12-foot drop conditions. In support of that effort, a finite-element modeling capability was developed to simulate drop response across multiple container sizes and impact orientations. The purpose of this work was to provide a consistent analysis framework that could support interpretation of testing, compare response trends across multiple configurations, and generate quantities of interest for later comparison with experimental data. More broadly, the analysis and testing were intended to assess whether the containers continued to perform their primary function after a 12-foot drop, namely maintaining structural integrity and containment of the contents. The modeling approach combined an implicit preload analysis with an explicit drop simulation so that each drop event began from a mechanically realistic assembled condition, including compression of the silicone O-ring. Separate models were developed for 2-quart, 5-quart, 12-quart, and 10-gallon containers. The results were evaluated in terms of strain-gauge response, collar-lid gap behavior, and accumulated plastic strain. In addition, parametric studies were performed on the 2-quart container to assess sensitivity to O-ring stiffness, friction, canister thickness, geometry tolerance, and mesh density. The simulations showed that predicted drop responses depended strongly on both container size and drop orientation. Gap metrics identified cases in which the predicted collar-lid opening exceeded the nominal O-ring cross-section threshold, while plastic strain metrics identified localized regions of elevated permanent deformation. Parametric studies showed that the predicted response was especially sensitive to the assumed O-ring stiffness and contact friction, while the geometry tolerance study produced smaller changes in the cases examined. The main value of this work was that it established a repeatable modeling and simulation workflow to support drop-test implementation, evaluate effects of future configuration changes, and understand modeling assumptions that most influenced predicted response. At the current stage, the results were viewed as preliminary model predictions rather than validated predictions. The next step would be to compare drop-test data to the model so that predictive values of the workflow could be refined and used with greater confidence to assess whether the containers maintained structural integrity and containment of the contents after a 12-foot drop.

42 ENGINEERING↗
DOE OSTI2023

ARKODE: A Flexible IVP Solver Infrastructure for One-step Methods

We describe the ARKODE library of one-step time integration methods for ordinary differential equation (ODE) initial-value problems (IVPs). In addition to providing standard explicit and diagonally implicit Runge–Kutta methods, ARKODE supports one-step methods designed to treat additive splittings of the IVP, including implicit-explicit (ImEx) additive Runge–Kutta methods and multirate infinitesimal (MRI) methods. We present the role of ARKODE within the SUNDIALS suite of time integration and nonlinear solver libraries, the core ARKODE infrastructure for utilities common to large classes of one-step methods, as well as its use of “time stepper” modules enabling easy incorporation of novel algorithms into the library. Numerical results show example problems of increasing complexity, highlighting the algorithmic flexibility afforded through this infrastructure, and include a larger multiphysics application leveraging multiple algorithmic features from ARKODE and SUNDIALS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Fast Solution of Fully Implicit Runge--Kutta and Discontinuous Galerkin in Time for Numerical PDEs, Part II: Nonlinearities and DAEs

Fully implicit Runge--Kutta (IRK) methods have many desirable accuracy and stability properties as time integration schemes, but high-order IRK methods are not commonly used in practice with large-scale numerical PDEs because of the difficulty of solving the stage equations. This paper introduces a theoretical and algorithmic framework for solving the nonlinear equations that arise from IRK methods (and discontinuous Galerkin discretizations in time) applied to nonlinear numerical PDEs, including PDEs with algebraic constraints. Several new linearizations of the nonlinear IRK equations are developed, offering faster and more robust convergence than the often-considered simplified Newton, as well as an effective preconditioner for the true Jacobian if exact Newton iterations are desired. Inverting these linearizations requires solving a set of block 2 x 2 systems. Under quite general assumptions, it is proven that the preconditioned 2 x 2 operator's condition number is bounded by a small constant close to one, independent of the spatial discretization, spatial mesh, and time step, and with only weak dependence on the number of stages or integration accuracy. Moreover, the new method is built using the same preconditioners needed for backward Euler-type time stepping schemes, so can be readily added to existing codes. The new methods are applied to several challenging fluid flow problems, including the compressible Euler and Navier--Stokes equations, and the vorticity-streamfunction formulation of the incompressible Euler and Navier--Stokes equations. Up to 10th-order accuracy is demonstrated using Gauss IRK, while in all cases fourth-order Gauss IRK requires roughly half the number of preconditioner applications as required by standard Singly diagonally implicit Runge--Kutta methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Crystal plasticity modeling of strain-induced martensitic transformations to predict strain rate and temperature sensitive behavior of 304 L steels: Applications to tension, compression, torsion, and impact

This paper advances crystallographically-based Olson-Cohen (direct γ → α’) and deformation mechanism (indirect γ→ε→α’) phase transformation models for predicting strain-induced austenite to martensite transformation. Here, the advanced transformation models enable predictions of not only strain-path sensitive, but also of strain-rate and temperature sensitive deformation of polycrystalline stainless steels (SSs). The deformation of constituent grains in SSs is modeled as a combination of anisotropic elasticity, crystallographic slip, and phase transformation, while the hardening is based on the evolution of dislocation density and explicit shifts in phase fractions. Such grain-scale deformation is implemented within the meso-scale elasto-plastic self-consistent (EPSC) homogenization model, which is coupled with the implicit finite element (FE) method to provide a constitutive response at each FE integration point for solving boundary value problems at the macro-scale. Parameters pertaining to the hardening and transformation models within FEEPSC are calibrated and validated on a suite of data including flow curves and phase fractions for monotonic compression, tension, and torsion as a function of strain-rate and temperature for wrought and additively manufactured (AM) SS304L. To illustrate the potential and accuracy of the integrated multi-level FE-EPSC simulation framework, geometry, mechanical response, phase fractions, and texture evolution are simulated during gas-gun impact deformation of a cylinder and quasi-static tension of a notched specimen made of AM SS304L. Details of the simulation framework, comparison between experimental and simulation results, and insights from the results are presented and discussed.

304L steels↗
DOE OSTI2024

Ultraviolet H 2 luminescence in molecular clouds induced by cosmic rays

Context. Galactic cosmic rays (CRs) play a crucial role in ionisation, dissociation, and excitation processes within dense cloud regions where UV radiation is absorbed by dust grains and gas species. CRs regulate the abundance of ions and radicals, leading to the formation of more and more complex molecular species, and determine the charge distribution on dust grains. A quantitative analysis of these effects is essential for understanding the dynamical and chemical evolution of star-forming regions. Aims. The CR-induced photon flux has a significant impact on the evolution of the dense molecular medium in its gas and dust components. This study evaluates the flux of UV photons generated by CRs to calculate the photon-induced dissociation and ionisation rates of a vast number of atomic and molecular species, as well as the integrated UV photon flux. Methods. To achieve these goals, we took advantage of recent developments in the determination of the spectra of secondary electrons, in the calculation of state-resolved excitation cross sections of H 2 by electron impact, and of photodissociation and photoionisation cross sections. Results. We calculated the H 2 level population of each rovibrational level of the X, B, C, B′, D, B″, D′, and a states. We then computed the UV photon spectrum of H 2 in its line and continuum components between 72 and 700 nm, with unprecedented accuracy, as a function of the CR spectrum incident on a molecular cloud, the H 2 column density, the isomeric H 2 composition, and the dust properties. The resulting photodissociation and photoionisation rates are, on average, lower than previous determinations by a factor of about 2, with deviations of up to a factor of 5 for the photodissociation of species such as AlH, C 2 H 2 , C 2 H 3 , C 3 H 3 , LiH, N 2 , NaCl, NaH, O 2 + , S2, SiH, l-C 4 , and l-C 5 H. A special focus is given to the photoionisation rates of H 2 , HF, and N 2 , as well as to the photodissociation of H 2 , which we find to be orders of magnitude higher than previous estimates. We give parameterisations for both the photorates and the integrated UV photon flux as a function of the CR ionisation rate, which implicitly depends on the H 2 column density, as well as the dust properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ultraviolet H 2 luminescence in molecular clouds induced by cosmic rays

Context. Galactic cosmic rays (CRs) play a crucial role in ionisation, dissociation, and excitation processes within dense cloud regions where UV radiation is absorbed by dust grains and gas species. CRs regulate the abundance of ions and radicals, leading to the formation of more and more complex molecular species, and determine the charge distribution on dust grains. A quantitative analysis of these effects is essential for understanding the dynamical and chemical evolution of star-forming regions. Aims. The CR-induced photon flux has a significant impact on the evolution of the dense molecular medium in its gas and dust components. This study evaluates the flux of UV photons generated by CRs to calculate the photon-induced dissociation and ionisation rates of a vast number of atomic and molecular species, as well as the integrated UV photon flux. Methods. To achieve these goals, we took advantage of recent developments in the determination of the spectra of secondary electrons, in the calculation of state-resolved excitation cross sections of H 2 by electron impact, and of photodissociation and photoionisation cross sections. Results. We calculated the H 2 level population of each rovibrational level of the X, B, C, B', D, B", D', and a states. We then computed the UV photon spectrum of H 2 in its line and continuum components between 72 and 700 nm, with unprecedented accuracy, as a function of the CR spectrum incident on a molecular cloud, the H 2 column density, the isomeric H 2 composition, and the dust properties. The resulting photodissociation and photoionisation rates are, on average, lower than previous determinations by a factor of about 2, with deviations of up to a factor of 5 for the photodissociation of species such as AlH, C 2 H 2 , C 2 H 3 , C 3 H 3 , LiH, N 2 , NaCl, NaH, O$^+_2$, S 2 , SiH, l-C 4 , and l-C 5 H. A special focus is given to the photoionisation rates of H 2 , HF, and N 2 , as well as to the photodissociation of H 2 , which we find to be orders of magnitude higher than previous estimates. We give parameterisations for both the photorates and the integrated UV photon flux as a function of the CR ionisation rate, which implicitly depends on the H 2 column density, as well as the dust properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

A Scaling Study for Incompressible Multispecies Solver in Vertex-CFD

Multispecies incompressible flows occur widely in engineering and environmental applications, such as chemical reactors, fuel cells, ocean mixing, and biomedical systems. However, accurately resolving the complex transport and mixing phenomena associated with multiple interacting species remains computationally challenging, especially for large-scale problems. In this study, we present a robust, high-performance computing--enabled multispecies incompressible Navier–Stokes solver integrated within the Vertex-CFD framework. Our solver employs a fully coupled, implicit, finite element--based formulation that accurately captures the advection, diffusion, and interaction of multiple species in incompressible flows by leveraging the Kokkos library for parallel computing to achieve high computational efficiency. For pressure coupling, the entropically damped artificial compressibility method is utilized. We validated the solver against canonical test cases, including multispecies advection, diffusion, and Bateman systems; the results demonstrate second- and third-order spatial accuracy and consistent convergence. Additionally, we demonstrated the strong and weak scaling study results obtained on the leadership-class high-performance computing system, Frontier at Oak Ridge National Laboratory.

Oz, Furkan [ORNL] (ORCID:0000000265831724)↗
DOE OSTI2026

Confinement and String Breaking in the Compact Abelian Higgs Model

While real-time simulation of Quantum Chromodynamics remains technologically out of reach, simplified models for studying elements of QCD phenomenology abound. This work presents a simple model, a spin-1 truncation of the Compact Abelian Higgs Model simulated on qutrit sites, in which confinement and string breaking is accessible to current simulation methods. In the low-energy regime of 1+1D scalar electrodynamics, the heavy modes are integrated out, producing a spin chain effective Hamiltonian in which Gauss' law is implicitly satisfied. We study the spectrum of string-like excitations using DMRG methods on the order of 100 sites. We demonstrate that an added, local chemical potential, playing a role analogous to external charges, permits parameter-dependent measurements of physical features of interest like the string tension and effective meson mass. Varying the chemical potential also permits a characterization of string stability not assessed in prior studies of confining lattice models.

Senseman, Blake [Iowa U.]↗