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DOE OSTI2025

Adaptive Interface-PINNs (AdaI-PINNs) for transient diffusion: Applications to forward and inverse problems in heterogeneous media

We model transient diffusion in heterogeneous materials using a novel physics-informed neural networks framework (PINNs) termed Adaptive interface physics-informed neural networks or AdaI-PINNs (Roy et al. arXiv preprint arXiv:2406.04626, 2024). AdaI-PINNs utilize different activation functions with trainable slopes tailored to each material region within the computational domain, allowing for a fully automated and adaptive PINNs approach to model interface problems with strongly and weakly discontinuous solutions. To enhance its performance in highly heterogeneous transient diffusion systems, we prescribe a suite of robust practices, including appropriate non-dimensionalization of equations, a biased sampling method, Glorot initialization, and the hard enforcement of boundary and initial conditions. Here we evaluate the efficacy of the proposed method on several benchmark forward and inverse problems. Comparative studies on one-dimensional and two-dimensional benchmark problems reveal that the modified AdaI-PINNs outperform its unmodified counterpart, achieving root-mean-square errors that are at least two orders of magnitude better in forward problems. For inverse problems, the maximum errors in the approximated diffusion coefficients by modified AdaI-PINNs are four orders of magnitude better than those of the unmodified version. Additionally, modified AdaI-PINNs demonstrate improved stability in problems with large material mismatches.

42 ENGINEERING↗

NASA NTRS1981

Influence of exit impedance on finite difference solutions of transient acoustic mode propagation in ducts

The cutoff mode instability problem associated with a transient finite difference solution to the wave equation is explained. The steady-state impedance boundary condition is found to produce acoustic reflections during the initial transient, which cause finite instabilities in the cutoff modes. The stability problem is resolved by extending the duct length to prevent transient reflections. Numerical calculations are presented at forcing frequencies above, below, and nearly at the cutoff frequency, and exit impedance models are presented for use in the practical design of turbofan inlets.

Baumeister, K. J.↗

DOE OSTI2020

Multiscale formulation of frictional contact mechanics at the pore scale

Direct numerical simulation (DNS) yields the highest fidelity predictions of mechanical deformation at the pore scale, but is prohibitively expensive for analyzing large or many samples. Discrete element methods (DEM) are an efficient alternative, but are limited to granular media and incapable of estimating or controlling prediction errors. We present a pore-level multiscale method (PLMM) that approximates DNS efficiently and with controllable accuracy. We focus on the linear elastic response of a consolidated geologic porous medium with arbitrary microstructure, heterogeneous mineralogy, containing cracks or defects. PLMM decomposes the solid phase into non-overlapping subdomains, on which local basis functions are constructed. The bases are then coupled with a global interface problem that accounts for slip or stick contact conditions between the subdomains. PLMM produces an initial, but accurate, approximation to DNS that can be iteratively improved. It is amenable to parallelism and allows for different mesh, models, and physics in each subdomain. An algebraic interpretation of PLMM as a preconditioner is also presented to allow non-intrusive implementation into existing solvers. Lastly, this work extends previous developments of PLMM in fluid dynamics to solid mechanics and enables future extensions towards modeling coupled flow and mechanics problems.

42 ENGINEERING↗

NASA NTRS2010

Regional Model Nesting Within GFS Daily Forecasts Over West Africa

The study uses the RM3, the regional climate model at the Center for Climate Systems Research of Columbia University and the NASA/Goddard Institute for Space Studies (CCSR/GISS). The paper evaluates 30 48-hour RM3 weather forecasts over West Africa during September 2006 made on a 0.5 grid nested within 1 Global Forecast System (GFS) global forecasts. September 2006 was the Special Observing Period #3 of the African Monsoon Multidisciplinary Analysis (AMMA). Archived GFS initial conditions and lateral boundary conditions for the simulations from the US National Weather Service, National Oceanographic and Atmospheric Administration were interpolated four times daily. Results for precipitation forecasts are validated against Tropical Rainfall Measurement Mission (TRMM) satellite estimates and data from the Famine Early Warning System (FEWS), which includes rain gauge measurements, and forecasts of circulation are compared to reanalysis 2. Performance statistics for the precipitation forecasts include bias, root-mean-square errors and spatial correlation coefficients. The nested regional model forecasts are compared to GFS forecasts to gauge whether nesting provides additional realistic information. They are also compared to RM3 simulations driven by reanalysis 2, representing high potential skill forecasts, to gauge the sensitivity of results to lateral boundary conditions. Nested RM3/GFS forecasts generate excessive moisture advection toward West Africa, which in turn causes prodigious amounts of model precipitation. This problem is corrected by empirical adjustments in the preparation of lateral boundary conditions and initial conditions. The resulting modified simulations improve on the GFS precipitation forecasts, achieving time-space correlations with TRMM of 0.77 on the first day and 0.63 on the second day. One realtime RM3/GFS precipitation forecast made at and posted by the African Centre of Meteorological Application for Development (ACMAD) in Niamey, Niger is shown.

Druyan, Leonard M.↗

NASA NTRS1980

Experiments on initial and boundary conditions

Effects of three different models for the treatment of subsonic boundary conditions, applied to the problem of flow in a channel with a bump, are discussed. A preliminary discussion of the numerical treatment of the corners is presented.

Moretti, G.↗

DOE OSTI2020

Exponential Decay in the Sensitivity Analysis of Nonlinear Dynamic Programming

In this report, we study the sensitivity of discrete-time dynamic programs with nonlinear dynamics and objective to perturbations in the initial conditions and reference parameters. Under uniform controllability and boundedness assumptions for the problem data, we prove that the directional derivative of the optimal state and control at time $k$, $x^*_k$, and $u^*_k$, with respect to the reference signal at time $i$, $d_i$, will have exponential decay in terms of $|k-i|$ with a decay rate $\rho$ independent of the temporal horizon length. The key technical step is to prove that a version of the convexification approach proposed by Verschueren et al. can be applied to the KKT conditions and results in a convex quadratic program with uniformly bounded data. In turn, Riccati techniques can be further employed to obtain the sensitivity result, borne from the observation that the directional derivatives are solutions of quadratic programs with structure similar to the KKT conditions themselves. We validate our findings with numerical experiments on a small nonlinear, nonconvex, dynamic program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Integral Kernel Methods for Nonlinear Parabolic-Elliptic Systems

Nonlinear parabolic-elliptic systems arise in many physical, biological, and chemical phenomena such as chemotaxis, ion transport, self-gravitating particles, and Brownian vortices. Existing methods struggle with the strong coupling and high nonlinearity and nonlocality of some of these systems, especially the ill-conditioned, convection-dominated problems. To overcome numerical difficulties, current approaches rely on initial guesses, preconditioning, or iterative techniques with no convergence guarantees. They might suffer from poor scalability, large memory usage, and difficulty to parallelize. Inspired by the connection of parabolic-elliptic systems to stochastic processes, we introduce a novel meshless, monolithic, and fully explicit method that naturally encapsulates the elliptic and parabolic operators into a single step which updates each node deterministically with global information. By being fully quadrature-based, it avoids solving systems of discretized equations and does not utilize initial guesses or preconditioning, while requiring little memory and being easy to parallelize. We first derive the method in an integral kernel formulation with quadratic complexity in the number of integration nodes and then leverage kernel-independent fast multipole methods (FMM) to present a scalable algorithm with linear complexity. We provide numerical examples for the Poisson-Nernst-Planck equations in one, two, and three dimensions, together with the derivation of the integral kernel for each case. Furthermore, the examples demonstrate the fast convergence and scalability of the FMM-accelerated algorithm, as well as its suitability for convection-dominated problems, making it competitive against traditional PDE solvers.

PDE systems↗

DOE OSTI2020

Insights into cosmological structure formation with machine learning.

Our modern understanding of cosmological structure formation posits that small matter density fluctuations present in the early Universe, as traced by the cosmic microwave background, grow via gravitational instability to form extended haloes of dark matter. A theoretical understanding of the structure, evolution and formation of dark matter haloes is an essential step towards unravelling the intricate connection between halo and galaxy formation, needed to test our cosmological model against data from upcoming galaxy surveys. Physical understanding of the process of dark matter halo formation is made difficult by the highly non-linear nature of the haloes' evolution. I describe a new approach to gain physical insight into cosmological structure formation based on machine learning. This approach combines the ability of machine learning algorithms to learn non-linear relationships, with techniques that enable us to physically interpret the learnt mapping. I describe applicatio ns of th e method, with the aim of investigating which aspects of the early universe density field impact the later formation of dark matter haloes. First I present a case where the process of halo formation is turned into a binary classification problem; the algorithm predicts whether or not dark matter `particles' in the initial conditions of a simulation will collapse into haloes of a given mass range. Second, I present its generalization to regression, where the algorithm infers the final mass of the halo to which each particle will later belong. I show that the initial tidal shear does not play a significant role compared to the initial density field in establishing final halo masses. Finally, I demonstrate that extending the framework to deep learning algorithms such as convolutional neural networks allows us to explore connections between the early universe and late time haloes beyond those studied by existing analytic approximations of halo collapse.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1988

Near-optimal output feedback regulation of ill-conditioned linear systems

A two-time scale approximation for the linear quadratic optimal output feedback regulator program is examined. Necessary conditions for optimality, as well as an algorithm for computing locally near-optimal gains are derived. If it is assumed that the slow and fast subsystem initial conditions are uniformly distributed, optimal gains for the two-time-scale problem provide a second-order approximation to optimal closed-loop performance in the unperturbed system. This is verified with a numerical example.

Moerder, Daniel D.↗

NASA NTRS1993

Response-coefficient method for heat-conduction transients with time-dependent inputs

A theoretical overview of the response coefficient method for heat conduction transients with time-dependent input forcing functions is presented with a number of illustrative applications. The method may be the most convenient and economical if the same problem is to be solved many times with different input-time histories or if the solution time is relatively long. The method is applicable to a wide variety of problems, including irregular geometries, position-dependent boundary conditions, position-dependent physical properties, and nonperiodic irregular input histories. Nonuniform internal energy generation rates within the structure can also be handled by the method. The area of interest is long-time solutions, in which initial condition is unimportant, and not the early transient period. The method can be applied to one dimensional problems in cartesian, cylindrical, and spherical coordinates as well as to two dimensional problems in cartesian and cylindrical coordinates.

Ceylan, Tamer↗

NASA NTRS1997

Preliminary Design of Low-Thrust Interplanetary Missions

For interplanetary missions, highly efficient electric propulsion systems can be used to increase the mass delivered to the destination and/or reduce the trip time over typical chemical propulsion systems. This technology is being demonstrated on the Deep Space 1 mission - part of NASA's New Millennium Program validating technologies which can lower the cost and risk and enhance the performance of future missions. With the successful demonstration on Deep Space 1, future missions can consider electric propulsion as a viable propulsion option. Electric propulsion systems, while highly efficient, produce only a small amount of thrust. As a result, the engines operate during a significant fraction of the trajectory. This characteristic makes it much more difficult to find optimal trajectories. The methods for optimizing low-thrust trajectories are typically categorized as either indirect, or direct. Indirect methods are based on calculus of variations, resulting in a two-point boundary value problem that is solved by satisfying terminal constraints and targeting conditions. These methods are subject to extreme sensitivity to the initial guess of the variables - some of which are not physically intuitive. Adding a gravity assist to the trajectory compounds the sensitivity. Direct methods parameterize the problem and use nonlinear programming techniques to optimize an objective function by adjusting a set of variables. A variety of methods of this type have been examined with varying results. These methods are subject to the limitations of the nonlinear programming techniques. In this paper we present a direct method intended to be used primarily for preliminary design of low-thrust interplanetary trajectories, including those with multiple gravity assists. Preliminary design implies a willingness to accept limited accuracy to achieve an efficient algorithm that executes quickly.

Sims, Jon A.↗

NASA NTRS1989

Navier-Stokes simulation of the crossflow instability in swept-wing flows

The computational modeling of the transition process characteristic of flows over swept wings are described. Specifically, the crossflow instability and crossflow/T-S wave interactions are analyzed through the numerical solution of the full three-dimensional Navier-Stokes equations including unsteadiness, curvature, and sweep. This approach is chosen because of the complexity of the problem and because it appears that linear stability theory is insufficient to explain the discrepancies between different experiments and between theory and experiments. The leading edge region of a swept wing is considered in a three-dimensional spatial simulation with random disturbances as the initial conditions. The work has been closely coordinated with the experimental program of Professor William Saric, examining the same problem. Comparisons with NASA flight test data and the experiments at Arizona State University were a necessary and an important integral part of this work.

Reed, Helen L.↗

NASA NTRS1978

Optimum horizontal guidance techniques for aircraft

Some problems of automatic guidance of an aircraft in the horizontal plane are described. The horizontal guidance tasks, which such a flight control system should be capable of performing, were identified as being of three types: guiding the aircraft from any initial location and initial heading to (1) any final location and heading; (2) intercept and fly along a line of specified direction; and (3) a final location with arbitrary final heading. Guidance problems such as capturing an ILS beam at a specified point on the beam, intercepting a VOR radial, and point-to-point navigation can be formulated in terms of these problems. The guidance laws minimize the arc distance to fly between initial and final conditions subject to constraints on the minimum turning radius.

Erzberger, H.↗

NASA NTRS1996

Time-Domain Impedance Boundary Conditions for Computational Aeroacoustics

It is an accepted practice in aeroacoustics to characterize the properties of an acoustically treated surface by a quantity known as impedance. Impedance is a complex quantity. As such, it is designed primarily for frequency-domain analysis. Time-domain boundary conditions that are the equivalent of the frequency-domain impedance boundary condition are proposed. Both single frequency and model broadband time-domain impedance boundary conditions are provided. It is shown that the proposed boundary conditions, together with the linearized Euler equations, form well-posed initial boundary value problems. Unlike ill-posed problems, they are free from spurious instabilities that would render time-marching computational solutions impossible.

Tam, Christopher K. W.↗

DOE OSTI2021

All-Atom Simulation of 3D Hot Spot Formation in Shocked TATB Explosive

TATB is an insensitive high explosive (IHE) critical to the stockpile that is challenging to model at the continuum scale. Advanced detonation models in the Cheetah high explosive chemistry code require validation though subscale simulations. High explosive initiation is determined by micron-scale physics of hot spots formed a shock-collapsed pores. Pore sizes between 100 nm and 1 μm are believed to be the most important for determining the shock sensitivity of TATB. This range of pore sizes is difficult to access at the atomic scale through allatom molecular dynamics (MD) simulations, even with Sierra-class computers. Quasi-2D simulations are widely used and allow much larger pore sizes (up to 400 nm) to be studied, but the applicability of 2D simulations to the actual 3D pore response is not understood. Resolving these uncertainties through “full physics” MD modeling is key for generalizing, parameterizing, and validating the kinds of continuum models used to inform design, safety, and performance. This work was a continuation of FY20 efforts pushing simulations to full 3D with the largest-ever all-atom simulations of an explosive. These were the first all-atom full-3D simulations of large hot spots thought to govern explosive detonation and required over a billion atoms. Simulations were performed using LAMMPS, an open SNL science code. MD explosive models present unique challenges, even for established codes such as LAMMPS. Their model forms are more complex than typical models for metals, while simulating high temperature-pressure conditions is demanding and increases computational cost. Scaling problems in GPU-enabled MD algorithms initially limited simulations to <100 million atoms but were resolved through collaboration with SNL. An overall 24x speedup was obtained relative to CPU machines. Specialized analysis of these simulations required a bottom-up refactoring and algorithm parallelization of in-house codes and application of computer vision algorithms to extract meaningful information.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Undecidability in macroeconomics

In this paper we study the difficulty of solving problems in economics. For this purpose, we adopt the notion of undecidability from recursion theory. We show that certain problems in economics are undecidable, i.e., cannot be solved by a Turing Machine, a device that is at least as powerful as any computational device that can be constructed. In particular, we prove that even in finite closed economies subject to a variable initial condition, in which a social planner knows the behavior of every agent in the economy, certain important social planning problems are undecidable. Thus, it may be impossible to make effective policy decisions. Philosophically, this result formally brings into question the Rational Expectations Hypothesis which assumes that each agent is able to determine what it should do if it wishes to maximize its utility. We show that even when an optimal rational forecast exists for each agency (based on the information currently available to it), agents may lack the ability to make these forecasts. For example, Lucas describes economic models as 'mechanical, artificial world(s), populated by ... interacting robots'. Since any mechanical robot can be at most as computationally powerful as a Turing Machine, such economies are vulnerable to the phenomenon of undecidability.

Chandra, Siddharth↗

DOE OSTI2020

Learning in Modal Space: Solving Time-Dependent Stochastic PDEs Using Physics-Informed Neural Networks

One of the open problems in scientific computing is the long-time integration of nonlinear stochastic partial differential equations (SPDEs), especially with arbitrary initial data. We address this problem by taking advantage of recent advances in scientific machine learning and the spectral dynamically orthogonal (DO) and borthogonal (BO) methods for representing stochastic processes. The recently introduced DO/BO methods reduce the SPDE to solving a system of deterministic PDEs and a system of stochastic ordinary differential equations. Specifically, we propose two new physics-informed neural networks (PINNs) for solving time-dependent SPDEs, namely the neural network (NN)-DO/BO methods. The proposed methods incorporate the DO/BO constraints into the loss function (along with the modal decomposition of the SPDE) with an implicit form instead of generating explicit expressions for the temporal derivatives of the DO/BO modes. Hence, the NN-DO/BO methods can overcome some of the drawbacks of the original DO/BO methods. For example, we do not need the assumption that the covariance matrix of the random coefficients is invertible as in the original DO method, and we can remove the assumption of no eigenvalue crossing as in the original BO method. Moreover, the NN-DO/BO methods can be used to solve time-dependent stochastic inverse problems with the same formulation and same computational complexity as for forward problems. Furthermore, we demonstrate the capability of the proposed methods via several numerical examples, namely: (1) A linear stochastic advection equation with deterministic initial condition: we obtain good results with the proposed methods, while the original DO/BO methods cannot be applied directly in this case. (2) Long-time integration of the stochastic Burgers' equation: we show the good performance of NN-DO/BO methods, especially the effectiveness of the NN-BO approach for such problems with many eigenvalue crossings during the whole time evolution, while the original BO method fails. (3) Nonlinear reaction diffusion equation: we consider both the forward problem and the inverse problems, including very noisy initial point values, to investigate the flexibility of the NN-DO/BO methods in handling inverse and mixed type problems. Taken together, these simulation results demonstrate that the NN-DO/BO methods can be employed to effectively quantify uncertainty propagation in a wide range of physical problems, but future work should address the efficiency issue of PINNs for forward problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Modeling of Lithium Nucleation and Plating Kinetics Under Fast Charge Conditions

The onset of lithium nucleation and subsequent plating on the graphite particles is a challenging problem in the design of fast charging batteries. Here, a variational phase field formulation has been developed to initiate the nucleation of lithium particles based on the local plating overpotential conditions and allowing to predict the lithium plating under fast charge conditions. The model demonstrates that (1) at small charging current density, there is no nucleation and plating of metallic lithium, and no effect on the intercalation kinetics; (2) at intermediate charging current densities, initially a stagnated growth from isolated lithium nuclei is observed followed by a continuous growth of metallic lithium; (3) at large charging current densities, a continuous growth of metallic lithium resulting from coalescence of small nuclei into large nuclei decreases the excess interfacial energy, which in turn slows down the intercalation kinetics. The formulation sets the stage for predicting and evaluating the influence of various electrolyte compositions, graphite particle morphologies and electrode loadings on the nucleation and plating dynamics under fast charge conditions.

25 ENERGY STORAGE↗