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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 595 records · Page 33

$\text{GPLaSDI}$: Gaussian Process-based interpretable Latent Space Dynamics Identification through deep autoencoder

Numerically solving partial differential equations (PDEs) can be challenging and computationally expensive. This has led to the development of reduced-order models (ROMs) that are accurate but faster than full order models (FOMs). Recently, machine learning advances have enabled the creation of non-linear projection methods, such as Latent Space Dynamics Identification (LaSDI). LaSDI maps full-order PDE solutions to a latent space using autoencoders and learns the system of ODEs governing the latent space dynamics. By interpolating and solving the ODE system in the reduced latent space, fast and accurate ROM predictions can be made by feeding the predicted latent space dynamics into the decoder. In this paper, we introduce GPLaSDI, a novel LaSDI-based framework that relies on Gaussian process (GP) for latent space ODE interpolations. Using GPs offers two significant advantages. First, it enables the quantification of uncertainty over the ROM predictions. Second, leveraging this prediction uncertainty allows for efficient adaptive training through a greedy selection of additional training data points. This approach does not require prior knowledge of the underlying PDEs. Consequently, GPLaSDI is inherently non-intrusive and can be applied to problems without a known PDE or its residual. Here we demonstrate the effectiveness of our approach on the Burgers equation, Vlasov equation for plasma physics, and a rising thermal bubble problem. Our proposed method achieves between 200 and 100,000 times speed-up, with up to 7% relative error.

97 MATHEMATICS AND COMPUTING↗

Quantum stabilization of unexpected ordered phases on the honeycomb lattice

In this work, I discuss and showcase the utility of the method called minimally-augmented spin-wave theory (MAGSWT) as a relatively simple semi-analytical approach to the phase diagrams of quantum magnets. It complements numerical methods by providing physical insight into which states are competitive and by yielding approximate phase boundaries that agree well with much more numerically intensive calculations. This approach enabled me to construct the faithful phase diagrams of two paradigmatic honeycomb-lattice models in the quantum S=1/2 limit, the J 1 –J 3 FM-AF and J 1 –J 2 AF models, for the collinear quantum phases that replace or extend the classical ones. The results are in good qualitative and semi-quantitative agreement with state-of-the-art numerical studies for these models, correctly capturing the emergence of unexpected quantum phases and the suppression of classically favored spiral orders by quantum fluctuations. This study provides a much-needed important guidance to the ongoing theoretical and experimental searches of the unconventional quantum states. This work will be of significant and timely interest to both theorists and experimentalists in the field of quantum magnetism, broadly defined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Procedures for generation and reduction of linear models of a turbofan engine

A real time hybrid simulation of the Pratt & Whitney F100-PW-F100 turbofan engine was used for linear-model generation. The linear models were used to analyze the effect of disturbances about an operating point on the dynamic performance of the engine. A procedure that disturbs, samples, and records the state and control variables was developed. For large systems, such as the F100 engine, the state vector is large and may contain high-frequency information not required for control. This, reducing the full-state to a reduced-order model may be a practicable approach to simplifying the control design. A reduction technique was developed to generate reduced-order models. Selected linear and nonlinear output responses to exhaust-nozzle area and main-burner fuel flow disturbances are presented for comparison.

Seldner, K.↗

Rotorcraft Technology for HALE Aeroelastic Analysis

Much of technology needed for analysis of HALE nonlinear aeroelastic problems is available from rotorcraft methodologies. Consequence of similarities in operating environment and aerodynamic surface configuration. Technology available - theory developed, validated by comparison with test data, incorporated into rotorcraft codes. High subsonic to transonic rotor speed, low to moderate Reynolds number. Structural and aerodynamic models for high aspect-ratio wings and propeller blades. Dynamic and aerodynamic interaction of wing/airframe and propellers. Large deflections, arbitrary planform. Steady state flight, maneuvers and response to turbulence. Linearized state space models. This technology has not been extensively applied to HALE configurations. Correlation with measured HALE performance and behavior required before can rely on tools.

Young, Larry↗

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models

Here, a shadow molecular dynamics scheme for flexible charge models is presented where the shadow Born–Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, is modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born–Oppenheimer molecular dynamics (BOMD). XL-BOMD provides stable dynamics while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO 2 ) and a molecular system of liquid water. The combined ACE+XL-QEq molecular dynamics simulations are stable over a wide range of temperatures both for the oxide and for the molecular systems and provide a precise sampling of the Born–Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Flight Dynamics Model for a Multi-Actuated Flexible Rocket Vehicle

A comprehensive set of motion equations for a multi-actuated flight vehicle is presented. The dynamics are derived from a vector approach that generalizes the classical linear perturbation equations for flexible launch vehicles into a coupled three-dimensional model. The effects of nozzle and aerosurface inertial coupling, sloshing propellant, and elasticity are incorporated without restrictions on the position, orientation, or number of model elements. The present formulation is well suited to matrix implementation for large-scale linear stability and sensitivity analysis and is also shown to be extensible to nonlinear time-domain simulation through the application of a special form of Lagrange s equations in quasi-coordinates. The model is validated through frequency-domain response comparison with a high-fidelity planar implementation.

Orr, Jeb S.↗

Adaptively Learned Modeling for a Digital Twin of Hydropower Turbines with Application to a Pilot Testing System

In the development of a digital twin (DT) for hydropower turbines, dynamic modeling of the system (e.g., penstock, turbine, speed control) is crucial, along with all the necessary data interface, virtualization, and dashboard designs. Since the DT must mimic the actual dynamics of the hydropower turbine accurately, adaptive learning is required to train these dynamic models online so that the models in the DT can effectively follow the representation of the actual hydropower turbine dynamics accurately and reliably. This study presents an adaptive learning method for obtaining the hydropower turbine models for DT development of hydropower systems using the recursive least squares algorithm. To simplify the formulation, the hydropower turbine under consideration was assumed to operate near a fixed operating point, where the system dynamics can be well represented by a set of linear differential equations with constant parameters. In this context, the well-known six-coefficient model for the Francis turbine was formulated as the starting point to obtain input and output models for the turbine. Then, an adaptive learning mechanism was developed to learn model parameters using real-time data from a hydropower turbine testing system. This led to semi-physical modeling, in which first principles and data-driven modeling are integrated to produce dynamic models for DT development. Applications to a pilot system at the Norwegian University of Science and Technology (NTNU) were made, and the models learned adaptively using the data collected from the university’s pilot system. Desired modeling and validation results were obtained.

13 HYDRO ENERGY↗

Computational Results for the KTH-NASA Wind-Tunnel Model Used for Acquisition of Transonic Nonlinear Aeroelastic Data

A status report is provided on the collaboration between the Royal Institute of Technology (KTH) in Sweden and the NASA Langley Research Center regarding the aeroelastic analyses of a full-span fighter configuration wind-tunnel model. This wind-tunnel model was tested in the Transonic Dynamics Tunnel (TDT) in the summer of 2016. Large amounts of data were acquired including steady/unsteady pressures, accelerations, strains, and measured dynamic deformations. The aeroelastic analyses presented include linear aeroelastic analyses, CFD steady analyses, and analyses using CFD-based reduced-order models (ROMs).

Silva, Walter A.↗

Dynamical evolution of twisted magnetic flux tubes. I - Equilibrium and linear stability

The three-dimensional dynamical evolution of twisted magnetic flux tubes is studied using a time-dependent magnetohydrodynamic (MHD) model. The flux tubes are intended to model solar coronal loops, and include the stabilizing effect of photospheric line tying. The model permits the complete evolution of flux tubes to be followed self-consistently, including the formation, equilibrium, linear instability, and nonlinear behavior. Starting from an initial uniform background magnetic field, a twisted flux tube is created by the application of slow, localized photospheric vortex flows. The flux tube evolves quasi-statically through sequences of equilibria with increasing twist, until it becomes linearly unstable to an ideal MHD kink mode. In this paper, the equilibrium properties and the linear stability behavior are discussed. The application of the method to the uniform-twist, Gold-Hoyle field confirms the previous stability threshold for kink instability and provides estimates of the resulting growth rate.

Mikic, Zoran↗

Model Structures and Algorithms for Identification of Aerodynamic Models for Flight Dynamics Applications

This paper describes model structures and parameter estimation algorithms suitable for the identification of unsteady aerodynamic models from input-output data. The model structures presented are state space models and include linear time-invariant (LTI) models and linear parameter-varying (LPV) models. They cover a wide range of local and parameter dependent identification problems arising in unsteady aerodynamics and nonlinear flight dynamics. We present a residue algorithm for estimating model parameters from data. The algorithm can incorporate apriori information and is described in detail. The algorithms are evaluated on the F-16XL wind-tunnel test data from NAS Langley Research Center. Results of numerical evaluation are presented. The paper concludes with a discussion major issues and directions for future work.

Prasanth, Ravi K.↗

Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and from solute–solvent interactions. In systems where excited states intersect in the Condon region, significant non-adiabatic contributions to absorption line shapes can also be observed. Here, we introduce a robust approach to model linear absorption spectra accounting for both environmental and non-adiabatic effects from first principles. This model parameterizes a linear vibronic coupling (LVC) Hamiltonian directly from energy gap fluctuations calculated along molecular dynamics (MD) trajectories of the chromophore in solution, accounting for both anharmonicity in the potential and direct solute–solvent interactions. The resulting system dynamics described by the LVC Hamiltonian are solved exactly using the thermalized time-evolving density operator with orthogonal polynomials algorithm (T-TEDOPA). The approach is applied to the linear absorption spectrum of methylene blue in water. We show that the strong shoulder in the experimental spectrum is caused by vibrationally driven population transfer between the bright S1 and the dark S2 states. The treatment of the solvent environment is one of many factors that strongly influence the population transfer and line shape; accurate modeling can only be achieved through the use of explicit quantum mechanical solvation. The efficiency of T-TEDOPA, combined with LVC Hamiltonian parameterizations from MD, leads to an attractive method for describing a large variety of systems in complex environments from first principles.

Dunnett, Angus J. (ORCID:0000000285797826)↗

Augmenting subspace optimization methods with linear bandits

In this work, we consider the framework of methods for unconstrained minimization that are, in each iteration, restricted to a model that is only a valid approximation to the objective function on some affine subspace containing an incumbent point. These methods are of practical interest in computational settings where derivative information is either expensive or impossible to obtain. Recent attention has been paid in the literature to employing randomized matrix sketching for generating the affine subspaces within this framework. We consider a relatively straightforward, deterministic augmentation of such a generic subspace optimization method. In particular, we consider a sequential optimization framework where actions consist of one-dimensional linear subspaces and rewards consist of (approximations to) the magnitudes of directional derivatives computed in the direction of the action subspace. Reward maximization in this context is consistent with maximizing lower bounds on descent guaranteed by first-order Taylor models. This sequential optimization problem can be analysed through the lens of dynamic regret. We modify an existing linear upper confidence bound (UCB) bandit method and prove sublinear dynamic regret in the subspace optimization setting. We demonstrate the efficacy of employing this linear UCB method in a setting where forward-mode algorithmic differentiation can provide directional derivatives in arbitrary directions and in a derivative-free setting. For the derivative-free setting, we propose SS-POUNDers, an extension of the derivative-free optimization method POUNDers that employs the linear UCB mechanism to identify promising subspaces. Our numerical experiments suggest a preference, in either computational setting, for employing a linear UCB mechanism within a subspace optimization method.

97 MATHEMATICS AND COMPUTING↗

Time-dependent SOLPS-ITER simulations of the tokamak plasma boundary for model predictive control using SINDy *

Abstract Time-dependent SOLPS-ITER simulations have been used to identify reduced models with the sparse identification of nonlinear dynamics (SINDy) method and develop model-predictive control of the boundary plasma state using main ion gas puff actuation. A series of gas actuation sequences are input into SOLPS-ITER to produce a dynamic response in upstream and divertor plasma quantities. The SINDy method is applied to identify reduced linear and nonlinear models for the electron density at the outboard midplane n e , s e p O M P and the electron temperature at the outer divertor T e , s e p d i v . Note that T e , s e p d i v is not necessarily the peak value of T e along the divertor. The identified reduced models are interpretable by construction (i.e. not black box), and have the form of coupled ordinary differential equations. Despite significant noise in T e , s e p d i v , the reduced models can be used to predict the response over a range of actuation levels to a maximum deviation of 0.5% in n e , s e p O M P and 5%–10% in T e , s e p d i v for the cases considered. Model retraining using time history data triggered by a preset error threshold is also demonstrated. A model predictive control strategy for nonlinear models is developed and used to perform feedback control of a SOLPS-ITER simulation to produce a setpoint trajectory in n e , s e p O M P using the integrated plasma simulator framework. The developed techniques are general and can be applied to time-dependent data from other boundary simulations or experimental data. Ongoing work is extending the approach to model identification and control for divertor detachment, which will present transient nonlinear behavior from impurity seeding, including realistic latency and synthetic diagnostic signals derived from the full SOLPS-ITER output.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Dynamics of cell degradation

The use of chemical and physical data as a supplement to linear regression models in the prediction of cell failure is discussed. Principal factors to be considered are the positive thickness and weight, and the negative thickness. A model for cell degradation and failure in accelerated life test cells is presented and predictions based on a teardown analysis are included.

Mcdermott, P. P.↗

Covariances and spectra of the kinematics and dynamics of nonlinear waves

Using the Stokes waves as a model of nonlinear waves and considering the linear component as a narrow-band Gaussian process, the covariances and spectra of velocity and acceleration components and pressure for points in the vicinity of still water level were derived taking into consideration the effects of free surface fluctuations. The results are compared with those obtained earlier using linear Gaussian waves.

Tung, C. C.↗

Global impact of the Antarctic ozone hole - Dynamical dilution with a three-dimensional chemical transport model

The hypothesis that, once the Antarctic ozone hole is photochemically generated in the spring, the ozone deficit remains in the stratosphere throughout the year was investigated using a three-dimensional chemical transport model (CTM) for the stratosphere with linearized ozone chemistry. An Antarctic ozone hole was imposed on the basis of observations, and the dynamical dilution of the ozone-depleted air was followed for the next 12 months. The CTM calculations show that the transport of ozone-poor air from the Antarctic vortex results in measurable decreases to column ozone, extending to 30 deg S during the austral summer. By the end of the year, about 70 percent of the initially prescribed ozone deficit is replenished through stratospheric chemistry.

Prather, Michael↗

Shadow molecular dynamics and atomic cluster expansions for flexible charge models

A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, are modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born-Oppenheimer molecular dynamics (BOMD) [Eur. Phys. J. B 94, 164 (2021)]. XL-BOMD provides a stable dynamics, while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using the atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO2) and a molecular system of liquid water. The combined ACE + XL-QEq dynamics are stable over a wide range of temperatures both for the oxide and the molecular systems, and provide a precise sampling of the Born-Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗

A New Forced Oscillation Capability for the Transonic Dynamics Tunnel

A new forced oscillation system has been installed and tested at NASA Langley Research Center's Transonic Dynamics Tunnel (TDT). The system is known as the Oscillating Turntable (OTT) and has been designed for the purpose of oscillating, large semispan models in pitch at frequencies up to 40 Hz to acquire high-quality unsteady pressure and loads data. Precisely controlled motions of a wind-tunnel model on the OTT can yield unsteady aerodynamic phenomena associated with flutter, limit cycle oscillations, shock dynamics, and non-linear aerodynamic effects on many vehicle configurations. This paper will discuss general design and components of the OTT and will present test data from performance testing and from research tests on two rigid semispan wind-tunnel models. The research tests were designed to challenge the OTT over a wide range of operating conditions while acquiring unsteady pressure data on a small rectangular supercritical wing and a large supersonic transport wing. These results will be presented to illustrate the performance capabilities, consistency of oscillations, and usefulness of the OTT as a research tool.

Piatak, David J.↗