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DOE OSTI2025

Scalable Algorithms for Inverse Problems With High-Dimensional Parameter Spaces

Inverse problems, which involve inferring unknown parameters from observed data, present significant computational challenges, especially in large-scale settings with high-dimensional unknown parameters and nonlinear relationships between the unknowns and observations. Bayesian inference provides an approach for addressing these problems, often relying on sequential sampling methods like Markov chain Monte Carlo (MCMC) to approximate the posterior distribution of the parameters. However, MCMC methods become computationally demanding as the dimensionality of the problem increases, particularly in large-scale systems where likelihood evaluations rely on solving partial differential equations (PDEs) on large spatial domains with finely resolved meshes. To overcome these limitations, recent advancements have focused on designing scalable computa tional techniques – for both PDE simulations and sampling strategies – to make Bayesian methods feasible for high-dimensional problems.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1972

The responses of the thermosphere due to a geomagnetic storm: A MHD model

A magnetohydrodynamics theory was used to study the dynamic response of the neutral atmosphere to a geomagnetic storm. A full set of magnetohydrodynamic equations appropriate for the present problem is derived and their various orders of approximation are discussed in some detail. In order to demonstrate the usefulness of this theoretical model, the May 1967 geomagnetic storm data were used in the resulting set of nonlinear, time dependent, partial differential magnetohydrodynamic equations to calculate variations of the thermosphere due to the storm. The numerical results are presented for wind speeds, electric field strength, and amount of joule heating at a constant altitude for the data recorded. Data show that the strongest thermospheric responses are at the polar region becoming weaker in the equatorial region. This may lead to the speculation that a thermospheric wave is generated in the polar region due to the geomagnetic storm which propagates towards the equator.

Wu, S. T.↗

NASA NTRS1980

Rotor transient analysis

Undamped modes approximate dynamic behavior of rotors and bearings. Application of modal analysis to uncouple equations of motion simplifies stability, steady-state unbalance response, and transient response analysis of system; nonlinear stability is predicted from calculated frequency spectra. Analysis provides designers with complete information without involving large-scale computational costs. Programs are written in FORTRAN IV for use on CDC 6600 computer.

Allaire, P. E.↗

NASA NTRS1980

Nonlinear Aeroelastic Equations of Motion of Twisted, Nonuniform, Flexible Horizontal-Axis Wind Turbine Blades

The second-degree nonlinear equations of motion for a flexible, twisted, nonuniform, horizontal axis wind turbine blade were developed using Hamilton's principle. A mathematical ordering scheme which was consistent with the assumption of a slender beam was used to discard some higher-order elastic and inertial terms in the second-degree nonlinear equations. The blade aerodynamic loading which was employed accounted for both wind shear and tower shadow and was obtained from strip theory based on a quasi-steady approximation of two-dimensional, incompressible, unsteady, airfoil theory. The resulting equations had periodic coefficients and were suitable for determining the aeroelastic stability and response of large horizontal-axis wind turbine blades.

Kaza, K. R. V.↗

NASA NTRS1982

Nonlinear zero-sum differential game analysis by singular perturbation methods

A class of nonlinear, zero-sum differential games, exhibiting time-scale separation properties, can be analyzed by singular-perturbation techniques. The merits of such an analysis, leading to an approximate game solution, as well as the 'well-posedness' of the formulation, are discussed. This approach is shown to be attractive for investigating pursuit-evasion problems; the original multidimensional differential game is decomposed to a 'simple pursuit' (free-stream) game and two independent (boundary-layer) optimal-control problems. Using multiple time-scale boundary-layer models results in a pair of uniformly valid zero-order composite feedback strategies. The dependence of suboptimal strategies on relative geometry and own-state measurements is demonstrated by a three dimensional, constant-speed example. For game analysis with realistic vehicle dynamics, the technique of forced singular perturbations and a variable modeling approach is proposed. Accuracy of the analysis is evaluated by comparison with the numerical solution of a time-optimal, variable-speed 'game of two cars' in the horizontal plane.

Sinar, J.↗

NASA NTRS1983

An Electron-positron Jet Model for the Galactic Center

High energy observations of the galactic center on the subparsec scale seem to be consistent with electron-positron production in the form of relativistic jets. These jets could be produced by an approximately 1,000,000 solar mass black hole dynamo transportating pairs away from the massive core. An electromagnetic cascade shower would develop first from ambient soft protons and then nonlinearly; the shower using itself as a scattering medium. This is suited to producing, cooling and transporting pairs to the observed annihilation region. It is possible the center of our galaxy is a miniature version of more powerful active galactic nuclei that exhibit jet activity.

Burns, M. L.↗

NASA NTRS1983

The COREL and W12SC3 computer programs for supersonic wing design and analysis

Two computer codes useful in the supersonic aerodynamic design of wings, including the supersonic maneuver case are described. The nonlinear full potential equation COREL code performs an analysis of a spanwise section of the wing in the crossflow plane by assuming conical flow over the section. A subsequent approximate correction to the solution can be made in order to account for nonconical effects. In COREL, the flow-field is assumed to be irrotional (Mach numbers normal to shock waves less than about 1.3) and the full potential equation is solved to obtain detailed results for the leading edge expansion, supercritical crossflow, and any crossflow shockwaves. W12SC3 is a linear theory panel method which combines and extends elements of several of Woodward's codes, with emphasis on fighter applications. After a brief review of the aerodynamic theory used by each method, the use of the codes is illustrated with several examples, detailed input instructions and a sample case.

Mason, W. H.↗

NASA NTRS1983

An electron-positron jet model for the Galactic center

High energy observations of the galactic center on the subparsec scale seem to be consistent with electron-positron production in the form of relativistic jets. These jets could be produced by an approximately 1,000,000 solar mass black hole dynamo transporting pairs away from the massive core. An electomagnetic cascade shower would develop first from ambient soft protons and then nonlinearly, the shower using itself as a scattering medium. This is suited to producing, cooling and transporting pairs to the observed annihilation region. It is possible the center of our galaxy is a miniature version of more powerful active galactic nuclei that exhibit jet activity.

Burns, M. L.↗

NASA NTRS1986

Geostrophic adjustment in a shallow-water numerical model as it relates to thermospheric dynamics

The theory of geostrophic adjustment and its application to the dynamics of the high latitude thermosphere have been discussed in previous papers based on a linearized treatment of the fluid dynamical equations. However, a linearized treatment is only valid for small Rossby numbers given by Ro = V/fL, where V is the wind speed, f is the local value of the Coriolis parameter, and L is a characteristic horizontal scale for the flow. For typical values in the auroral zone, the approximation is not reasonable for wind speeds greater than 25 m/s or so. A shallow-water (one layer) model was developed that includes the spherical geometry and full nonlinear dynamics in the momentum equations in order to isolate the effects of the nonlinearities on the adjustment process. A belt of accelerated winds between 60 deg and 70 deg latitude was used as the initial condition. The adjustment process was found to proceed as expected from the linear formulation, but that an asymmetry between the response for an eastward and westward flow results from the nonlineawr curvature (centrifugal) terms. In general, the amplitude of an eastward flowing wind will be less after adjustment than a westward wind. For instance, if the initial wind velocity is 300 m/s, the linearized theory predicts a final wind speed of 240 m/s, regardless of the flow direction. However, the nonlinear curvature terms modify the response and produce a final wind speed of only 200 m/s for an initial eastward wind and a final wind speed of almost 300 m/s for an initial westward flow direction. Also, less gravity wave energy is produced by the adjustment of the westward flow than by the adjustment of the eastward flow. The implications are that the response of the thermosphere should be significantly different on the dawn and dusk sides of the auroral oval. Larger flow velocities would be expected on the dusk side since the plasma will accelerate the flow in a westward direction in that sector.

Larsen, M. F.↗

NASA NTRS1985

Optimal landing of a helicopter in autorotation

Gliding descent in autorotation is a maneuver used by helicopter pilots in case of engine failure. The landing of a helicopter in autorotation is formulated as a nonlinear optimal control problem. The OH-58A helicopter was used. Helicopter vertical and horizontal velocities, vertical and horizontal displacement, and the rotor angle speed were modeled. An empirical approximation for the induced veloctiy in the vortex-ring state were provided. The cost function of the optimal control problem is a weighted sum of the squared horizontal and vertical components of the helicopter velocity at touchdown. Optimal trajectories are calculated for entry conditions well within the horizontal-vertical restriction curve, with the helicopter initially in hover or forwared flight. The resultant two-point boundary value problem with path equality constraints was successfully solved using the Sequential Gradient Restoration Technique.

Lee, A. Y. N.↗

NASA NTRS1987

A method for nonlinear optimization with discrete design variables

A numerical method is presented for the solution of nonlinear discrete optimization problems. The applicability of discrete optimization to engineering design is discussed, and several standard structural optimization problems are solved using discrete design variables. The method uses approximation techniques to create subproblems suitable for linear mixed-integer programming methods. The method employs existing software for continuous optimization and integer programming.

Olsen, Gregory R.↗

NASA NTRS1991

Thermal elastic shock and its effect on TOPEX spacecraft attitude control

Thermal elastic shock (TES) is a twice per orbit impulsive disturbance torque experienced by low-Earth orbiting spacecraft. The fundamental equations used to model the TES disturbance torque for typical spacecraft appendages (e.g., solar arrays and antenna booms) are derived in detail. In particular, the attitude-pointing performance of the TOPEX spacecraft, when subjected to the TES disturbance, is analyzed using a three-axis nonlinear time-domain simulation. Results indicate that the TOPEX spacecraft could exceed its roll-axis attitude-control requirement during penumbral transitions, and remain in violation for approximately 150 sec each orbit until the umbra collapses. A localized active-control system is proposed as a solution to minimize and/or eliminate the degrading effects of the TES disturbance.

Zimbelman, Darrell F.↗

DOE OSTI2023

Roses in the nonperturbative current response of artificial crystals

In two-dimensional artificial crystals with large real-space periodicity, the nonlinear current response to a large applied electric field can feature a strong angular dependence, which encodes information about the band dispersion and Berry curvature of isolated electronic Bloch minibands. Within the relaxation-time approximation, we obtain analytic expressions up to infinite order in the driving field for the current in a band-projected theory with time-reversal and trigonal symmetry. For a fixed field strength, the dependence of the current on the direction of the applied field is given by rose curves whose petal structure is symmetry constrained and is obtained from an expansion in real-space translation vectors. We illustrate our theory with calculations on periodically buckled graphene and twisted double bilayer graphene, wherein the discussed physics can be accessed at experimentally relevant field strengths.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

Physics-informed neural networks: A deep learning framework for solving forward and inverse problems involving nonlinear partial differential equations

Hejre, we introduce physics-informed neural networks – neural networks that are trained to solve supervised learning tasks while respecting any given laws of physics described by general nonlinear partial differential equations. In this work, we present our developments in the context of solving two main classes of problems: data-driven solution and data-driven discovery of partial differential equations. Depending on the nature and arrangement of the available data, we devise two distinct types of algorithms, namely continuous time and discrete time models. The first type of models forms a new family of data-efficient spatio-temporal function approximators, while the latter type allows the use of arbitrarily accurate implicit Runge–Kutta time stepping schemes with unlimited number of stages. Moreover, the effectiveness of the proposed framework is demonstrated through a collection of classical problems in fluids, quantum mechanics, reaction–diffusion systems, and the propagation of nonlinear shallow-water waves.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Efficient Reformulation of Linear and Nonlinear Solid-Phase Diffusion in Lithium-ion Battery Models using Symmetric Polynomials: Mass Conservation and Computational Efficiency

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms, along with suitable discretization or approximations for the solid-phase diffusion equation. The solid-phase diffusion equation represents the main computational burden for typical pseudo-2-dimensional (p2D) models since these equations in the pseudo r -dimension must be solved at each point in the computational grid. This substantially increases the complexity of the model as well as the computational time. Traditional approaches towards simplifying solid-phase diffusion possess certain significant limitations, especially in modeling emerging electrode materials which involve phase changes and variable diffusivities. A computationally efficient representation for solid-phase diffusion is discussed in this paper based on symmetric polynomials using Orthogonal Collocation and Galerkin formulation (weak form). A systematic approach is provided to increase the accuracy of the approximation (p form in finite element methods) to enable efficient simulation with a minimal number of semi-discretized equations, ensuring mass conservation even for non-linear diffusion problems involving variable diffusivities. These methods are then demonstrated by incorporation into the full p2D model, illustrating their advantages in simulating high C-rates and short-time dynamic operation of Lithium-ion batteries.

25 ENERGY STORAGE↗

NASA NTRS1979

Numerical methods of solving a system of multi-dimensional nonlinear equations of the diffusion type

The principles of conservation and stability of difference schemes achieved using the iteration control method were examined. For the schemes obtained of the predictor-corrector type, the conversion was proved for the control sequences of approximate solutions to the precise solutions in the Sobolev metrics. Algorithms were developed for reducing the differential problem to integral relationships, whose solution methods are known, were designed. The algorithms for the problem solution are classified depending on the non-linearity of the diffusion coefficients, and practical recommendations for their effective use are given.

Agapov, A. V.↗

NASA NTRS1986

Generation of microwave background fluctuations from nonlinear perturbations at the era of galaxy formation

The production of temperature distortions of the microwave background by primordial galaxy formation is investigated theoretically. The temperature anisotropies induced by the presence of hot ionized gas during the formation of structure are roughly approximated and found to be greater than the initial anisotropies predicted by hierarchical models, and close to the present upper limit (delta (T/T = about 0.00001 at angular scale 1 arcmin) for standard cold-dark-matter models with Omega(0) = Omega(b) = H/(100 km/s) = 1. It is suggested that sensitive small-scale microwave-fluctuation measurements can impose significant constraints on models of primordial galaxy formation.

Ostriker, J. P.↗