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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A multifidelity deep operator network approach to closure for multiscale systems

Projection-based reduced order models (PROMs) have shown promise in representing the behavior of multiscale systems using a small set of generalized (or latent) variables. Despite their success, PROMs can be susceptible to inaccuracies, even instabilities, due to the improper accounting of the interaction between the resolved and unresolved scales of the multiscale system (known as the closure problem). In the current work, we interpret closure as a multifidelity problem and use a multifidelity deep operator network (DeepONet) framework to address it. In addition, to enhance the stability and/or accuracy of the multifidelity-based closure, we employ the recently developed ``in-the-loop" training approach from the literature on coupling physics and machine learning models. The resulting approach is tested on shock advection for the one-dimensional viscous Burgers equation and vortex merging for the two-dimensional Navier-Stokes equations. Furthermore, the numerical experiments show significant improvement of the predictive ability of the closure-corrected PROM over the un-corrected one both in the interpolative and the extrapolative regimes.

42 ENGINEERING↗
DOE OSTI2023

Causal explicit algorithm for heat conduction in a plasma

Hyperbolic heat conduction extends standard Spitzer-Harm heat conduction by including a term proportional to the time derivative of the heat flux. The new term arises from a kinetic derivation of the heat flux that includes higher order corrections. Here we present a causal explicit numerical algorithm for solving the nonlinear hyperbolic heat conduction equation in an unmagnetized plasma. The maximum stable timestep for the causal explicit algorithm scales linearly with the cell size, owing to the hyperbolic nature of the problem. This is in contrast to the quadratic scaling of the maximum stable timestep with the cell size for the parabolic forward time centered space algorithm. The favorable scaling of the timestep with the cell size enables a practical explicit implementation of heat conduction in high-performance massively parallel plasma codes. In particular, we have implemented the causal explicit algorithm in the laser plasma interaction code pF3D. We verify the CE algorithm and analyze its convergence rate by simulating a harmonic mode, which has an analytic solution within the context of the HHC model. We also compare simulations using the CE algorithm to those using the forward time centered space algorithm on a pair of test problems: evolution in time of a Gaussian temperature perturbation in a uniform plasma and heat transport in the presence of inverse bremsstrahlung heating by a Gaussian laser speckle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation

We present ab initio calculations of electron capture and release coefficients as a function of temperature for Tl dopants in the widely used scintillator NaI, which is a soft ionic crystal. The modelled capture and release events occur by transitions mediated by multiple phonon absorption and emission between states with significantly different local geometries around the trapping site. We demonstrate that such transitions are not well-described by the normal harmonic approximation to the nuclear dynamics. We avoid the harmonic approximation by numerically solving the vibrational Schrödinger equation for the motion along/of a single effective phonon coordinate. The localized trapped state is not correctly described by semilocal density functionals, so we employ a hybrid functional tuned to reproduce the band gap and lattice constant of the host material. Our calculations, which combine plane-wave and cluster electronic structure methods in a novel way, are in reasonable agreement with available experimental data for detrapping and predict an unusual temperature dependence for trapping rates.

Prange, Micah P.↗
DOE OSTI2024

Validation of Local Structural Loads Computed by OpenFAST Against Measurements From the FOCAL Experimental Campaign

This work presents the validation of the local structural load modeling capability in OpenFAST for floating substructures based on data from the FOCAL experimental campaign. Previously, OpenFAST could only represent the floating substructure as a rigid body, and though this approach can model the global response of the floater in most cases, it is not able to capture the structural loads within the floater's individual members. Consideration of local substructure loads is important for some floating designs, because the pursuit of cost reduction often results in lighter and more flexible structures. To address this limitation, the HydroDyn (hydrodynamics) and SubDyn (substructure dynamics) modules of OpenFAST have been recently extended to account for the flexibility of floating substructures. To validate this new capability, we compare the results obtained by OpenFAST with data measured during the FOCAL experimental campaign, which analyzed a 1:70 scale performance-matched model of the IEA 15-MW reference turbine atop a modified University of Maine VolturnUS-S semisubmersible in a wave basin under the action of both wind and waves. For the purposes of the present work, the most important feature of the experiment is the presence of load cells at the root of each pontoon, and our objective is to assess how well those loads are reproduced by OpenFAST. To model the distributed hydrodynamic and hydrostatic loads along the floating substructure, we adopt a strip-theory approach based on the Morison equation, and we discuss the impact of different hydrodynamic modeling options (wave stretching, MacCamy-Fuchs correction, and second-order wave kinematics) on both motions and loads. For simplicity, we focus on wave-only conditions, both regular and irregular. The results demonstrate good overall agreement for the loads at the root of the pontoons for the waves analyzed in this work, especially given the assumptions and simplifications inherent to a simple strip-theory model.

floating offshore wind turbine↗
DOE OSTI2026

Endpoint Slippage Analysis in the Presence of Impedance Rise and Loss of Active Material

Endpoint slippage analysis can be used to quantify the reduction and oxidation side-reactions occurring in rechargeable batteries. Application of this technique often disregards the interference of additional aging modes, such as impedance rise and loss of active material (LAM). Here, we show that these modes can themselves induce slippage of endpoints, making the direct determination of parasitic reactions more difficult. We provide equations that describe the slippages caused by LAM and impedance rise. We show that these equations can, in principle, account for the contribution of these additional modes to endpoint slippage, enabling “correction” of testing data to quantify the side-reactions of interest. However, the challenge with this approach is that it requires information about the average Li+ content of disconnected active material domains, which is, in many cases, unknowable. The present work explores mathematical connections between measurable quantities (such as capacity fade and endpoint slippages) and the extent of LAM or impedance rise endured by the cell, and discuss how the tracking of endpoints can better serve battery diagnostics.

Rodrigues, Marco-Tulio F. [Argonne National Labora↗
DOE OSTI2024

Validation of Local Structural Loads Computed by OpenFAST Against Measurements From the Focal Experimental Campaign: Preprint

This work presents the validation of the local structural load modeling capability in OpenFAST for floating substructures based on data from the FOCAL experimental campaign. Previously, OpenFAST could only represent the floating substructure as a rigid body, and though this approach can model the global response of the floater in most cases, it is not able to capture the structural loads within its individual members. Consideration of local substructure loads is important for some floating designs, as the pursuit of cost reduction often results in lighter and more flexible structures. To address this limitation, the HydroDyn (hydrodynamics) and SubDyn (substructure dynamics) modules of OpenFAST have been recently extended to account for the flexibility of floating substructures. To validate this new capability, we compare the results obtained by OpenFAST with data measured during the FOCAL experimental campaign, which analyzed a 1:70 scale performance-matched model of the IEA 15-MW reference turbine atop a modified University of Maine VolturnUS-S semisubmersible in a wave basin under the action of both wind and waves. For the purposes of the present work, the most important feature of the experiment is the presence of load cells at the root of each pontoon, and our objective is to assess how well those loads are reproduced by OpenFAST. To model the distributed hydrodynamic and hydrostatic loads along the floating substructure, we adopt a strip-theory approach based on the Morison equation, and we discuss the impact of different hydrodynamic modeling options (wave stretching, MacCamy-Fuchs correction, and second-order wave kinematics) on both motions and loads. For simplicity, we focus on wave-only conditions, both regular and irregular. The results demonstrate good overall agreement for the loads at the root of the pontoons for the waves analyzed in this work, especially given the assumptions and simplifications inherent to a simple strip-theory model.

floating offshore wind turbine↗
DOE OSTI2024

Simulating a numerical UV completion of quartic Galileons

The Galileon theory is a prototypical effective field theory that incorporates the Vainshtein screening mechanism—a feature that arises in some extensions of general relativity, such as massive gravity. The Vainshtein effect requires that the theory contain higher order derivative interactions, which results in Galileons, and theories like them, failing to be technically well posed. While this is not a fundamental issue when the theory is correctly treated as an effective field theory, it nevertheless poses significant practical problems when numerically simulating this model. These problems can be tamed using a number of different approaches: introducing an active low-pass filter and/or constructing a UV completion at the level of the equations of motion, which controls the high momentum modes. These methods have been tested on cubic Galileon interactions, and have been shown to reproduce the correct low-energy behavior. Here we show how the numerical UV-completion method can be applied to quartic Galileon interactions, and present the first simulations of the quartic Galileon model using this technique. We demonstrate that our approach can probe physics in the regime of the effective field theory in which the quartic term dominates, while successfully reproducing the known results for cubic interactions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2021

Self-calibrating the look-elsewhere effect: fast evaluation of the statistical significance using peak heights

In experiments where one searches a large parameter space for an anomaly, one often finds many spurious noise-induced peaks in the likelihood. This is known as the look-elsewhere effect, and must be corrected for when performing statistical analysis. Here, this paper introduces a method to calibrate the false alarm probability (FAP), or p-value, for a given dataset by considering the heights of the highest peaks in the likelihood. Specifically, we derive an equation relating the global p-value to the rank and height of local maxima. In the simplest form of self-calibration, the look-elsewhere-corrected $\chi^2$ of a physical peak is approximated by the $\chi^2$ of the peak minus the $\chi^2$ of the highest noise-induced peak, with accuracy improved by considering lower peaks. In contrast to alternative methods, this approach has negligible computational cost as peaks in the likelihood are a byproduct of every peak-search analysis. We apply to examples from astronomy, including planet detection, periodograms, and cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Bringing discrete-time Langevin splitting methods into agreement with thermodynamics

In light of the recently published complete set of statistically correct Grønbech–Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the basic GJ thermodynamic sampling features, namely, the Boltzmann distribution and Einstein diffusion, in linear systems. This revision, which is based on the introduction of time scaling along with flexibility of a discrete-time velocity attenuation parameter, provides a direct link between the ABO splitting formalism and the GJ methods. This link brings about the conclusion that any GJ method has at least weak second order accuracy in the applied time step. It further helps identify a novel half-step velocity, which simultaneously produces both correct kinetic statistics and correct transport measures for any of the statistically sound GJ methods. Explicit algorithmic expressions are given for the integration of the new half-step velocity into the GJ set of methods. Finally, numerical simulations, including quantum-based molecular dynamics (QMD) using the QMD suite Los Alamos Transferable Tight-Binding for Energetics, highlight the discussed properties of the algorithms as well as exhibit the direct application of robust, time-step-independent stochastic integrators to QMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The ultrahigh pressure stability of silver: An experimental and theoretical study

We measured the atomic volume of Ag in a toroidal diamond anvil cell to a maximum pressure of 416 GPa and calculated the atomic volume and elastic constants of Ag up to 750 and 460 GPa, respectively. Our density functional theory calculations at 0 K utilize an all-electron fully relativistic method and agree well with our volume measurements, particularly at pressures above ~75 GPa. In this work, we corrected our experimental results for non-hydrostaticity using a line shift analysis, and the resulting Vinet equation of state (EOS) parameters are reported. We find that the uniaxial stress sustained by Ag increases linearly up to 4.5 GPa at a pressure of 416 GPa. Our experimental results indicate that the fcc structure of Ag remains stable to at least 416 GPa at room temperature. Our theoretical results show that C44 increases as pressure increases and reaches a maximum at ~100 GPa above which it begins to decrease, a sign that the fcc structure of Ag is becoming unstable, and at V/V 0 = 0.30, the bcc structure is lower in energy than fcc.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Alternative formulation of weak magnetohydrodynamic turbulence theory

In a recent paper, the weak turbulence theory for incompressible magnetohydrodynamics is formulated by employing the method customarily applied in the context of kinetic weak plasma turbulence theory. Such an approach simplified certain mathematical procedures including achieving the closure relationship. The formulation in the above-cited paper starts from the equations of incompressible magnetohydrodynamic (MHD) theory expressed via Elsasser variables. The derivation of nonlinear wave kinetic equation therein is obtained via a truncated solution at the second-order of iteration following the standard practice. In the present paper, the weak MHD turbulence theory is alternatively formulated by employing the pristine form of incompressible MHD equation rather than that expressed in terms of Elsasser fields. The perturbative expansion of the nonlinear momentum equation is carried out up to the third-order iteration rather than imposing the truncation at the second order. Furthermore, it is found that while the resulting wave kinetic equation is identical to that obtained in the previous paper cited above, the third-order nonlinear correction plays an essential role for properly calculating derived quantities such as the total and residual energies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Forward sensitivity approach for estimating eddy viscosity closures in nonlinear model reduction

In this paper, we propose a variational approach to estimate eddy viscosity using forward sensitivity method (FSM) for closure modeling in nonlinear reduced order models. FSM is a data assimilation technique that blends model's predictions with noisy observations to correct initial state and/or model parameters. We apply this approach on a projection based reduced order model (ROM) of the one-dimensional viscous Burgers equation with a square wave defining a moving shock, and the two-dimensional vorticity transport equation formulating a decay of Kraichnan turbulence. We investigate the capability of the approach to approximate an optimal value for eddy viscosity with different measurement configurations. Specifically, we show that our approach can sufficiently assimilate information either through full field or sparse noisy measurements to estimate eddy viscosity closure to cure standard Galerkin reduced order model (GROM) predictions. Therefore, our approach provides a modular framework to correct forecasting error from a sparse observational network on a latent space. We highlight that the proposed GROM-FSM framework is promising for emerging digital twin applications, where real-time sensor measurements can be used to update and optimize surrogate model's parameters.

42 ENGINEERING↗
DOE OSTI2023

Encoding nonlinear and unsteady aerodynamics of limit cycle oscillations using nonlinear sparse Bayesian learning

This article investigates the applicability of a recently proposed, nonlinear sparse Bayesian learning (NSBL) algorithm to identify and estimate the complex aerodynamics of limit cycle oscillations. NSBL provides a semi-analytical framework for determining the data-optimal sparse model nested within a (potentially) over-parameterized model. This is particularly relevant to nonlinear dynamical systems where modelling approaches involve the use of physics-based and data-driven components. In such cases, the data-driven components, where analytical descriptions of the physical processes are not readily available, are often prone to overfitting, meaning that the empirical aspects of these models will often involve the calibration of an unnecessarily large number of parameters. While an overparameterized model may fit the observed data well, such models may be inadequate for making predictions in regimes that are different from those wherein the data were recorded. In view of this, it is desirable to not only calibrate the model parameters, but also identify the optimal compromise between data fit and model complexity. In this article, we exhibit the optimal model discovery for an aeroelastic system wherein the structural dynamics are well-known and described by a differential equation model, coupled with a semi-empirical aerodynamic model for laminar separation flutter, resulting in low-amplitude limit cycle oscillations (LCO). To illustrate the performance of the algorithm, in this article, we use synthetic data and demonstrate the ability of the algorithm to correctly rediscover the optimal model and model parameters, given a known data-generating model. The synthetic data are generated from a forward simulation of a known differential equation model with parameters selected so as to mimic the dynamics observed in wind-tunnel experiments. Subsequently, we demonstrate the performance of the algorithm for model selection using noisy LCO data from wind tunnel experiments. As there is no ground truth available for the experimental data case, we provide a comparison between NSBL and Bayesian model selection to validate the results, and demonstrate the use of NSBL as an efficient alternative to traditional methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

N-particle irreducible actions for stochastic fluids

We construct one- and two-particle irreducible (1PI and 2PI) effective actions for the stochastic fluid dynamics of a conserved density undergoing diffusive motion. We compute the 1PI action in one-loop order and the 2PI action in two-loop approximation. We derive a set of Schwinger-Dyson equations and regularize the resulting equations using Pauli-Villars fields. We numerically solve the Schwinger-Dyson equations for a non-critical fluid. We find that higher-loop effects summed by the Schwinger-Dyson renormalize the non-linear coupling. We also find indications of a diffuson-cascade, the appearance of n-loop correction with smaller and smaller exponential suppression.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Stress intensity factor models using mechanics-guided decomposition and symbolic regression

The finite element method can be used to compute accurate stress intensity factors (SIFs) for cracks with complex geometries and boundary conditions. In contrast, handbook solutions act as surrogate SIF models that provide significantly faster evaluation times. However, the development of conventional surrogate SIF models relies on manual development based on low-order parameterizations. This limits surrogate model accuracy and generalizability. Here, in this paper, we develop a framework for the automated development of mechanics-guided handbook SIF solutions by using interpretable machine learning via genetic programming for symbolic regression (GPSR). Formalizing the mechanics-based approach of Raju and Newman, SIF training data is decomposed into multiple subsets. This decomposition enables parallel GPSR model development of subfunctions, each of which accounts for specific geometrical corrections with respect to a known analytical model. Using this mechanics-based approach with GPSR allows for equations to be learned with improved accuracy and reduced complexity relative to the Raju Newman equations while maintaining the inherent interpretability of mathematical expressions. In this paper, we present equations that match the complexity of the Raju Newman equations while having reduced error, as well as equations with similar errors and reduced complexity.

42 ENGINEERING↗
DOE OSTI2025

A moment-conserving discontinuous Galerkin representation of the relativistic Maxwellian distribution

Kinetic simulations of relativistic gases and plasmas are critical for understanding diverse astrophysical and terrestrial systems, but the accurate construction of the relativistic Maxwellian, the Maxwell–Jüttner distribution, on a discrete simulation grid is challenging. Difficulties arise from the finite velocity bounds of the domain, which may not capture the entire distribution function, as well as errors introduced by projecting the function onto a discrete grid. Here, we present a novel scheme for iteratively correcting the moments of the projected distribution applicable to all grid-based discretizations of the relativistic kinetic equation. In addition, we describe how to compute the needed nonlinear quantities, such as Lorentz boost factors, in a discontinuous Galerkin scheme through a combination of numerical quadrature and weak operations. The resulting method accurately captures the distribution function and ensures that the moments match the desired values to machine precision.

astrophysical plasmas↗
DOE OSTI2023

Optimization-Based Azeotropic Distillation System Synthesis Using Geometric Insights

The synthesis of azeotropic distillation systems is challenging due to the existence of compartments in the residue curve map coupled with the combinatorial aspects from numerous possible system configurations. In this work, an optimization-based approach is introduced to synthesize homogeneous azeotropic distillation systems. The approach employs a network-based representation generated via a matrix method. To design the distillation columns, the modified Underwood equations are adopted, in which pseudocomponent-based compositions are used. For cases where separatrices are significantly curved, corrections via piece-wise linear functions and collinearity properties are implemented. Two examples are presented to illustrate the proposed approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Kinetic description of site ensembles on catalytic surfaces

Significance The kinetic assessment of catalytic reactions is essential to the design and application of thermochemical processes useful in petrochemical synthesis, energy conversion, and environmental remediation. We demonstrate that the ubiquitously used Langmuir–Hinshelwood formalism is incomplete and fails to correctly describe even simple catalytic reactions (e.g., A + A → A 2 ). An accurate kinetic description requires explicit rate equations for multisite configurations (e.g., A*–A* pairs) to account for the nonrandom clustering/isolation of surface species. We rigorously describe clustering/isolation phenomena by derivation of coverage-dependent stoichiometric coefficients, which capture the distinct influence each elementary step exerts on each catalytic site ensemble—thereby overcoming limitations of the mean-field (i.e., Hinshelwood) assumption in describing reactions of mobile Langmuirian adsorbates on catalytic surfaces.

36 MATERIALS SCIENCE↗