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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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DOE OSTI2022

Molecular dynamics on quantum annealers

Abstract In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical trajectories for the vibration of the hydrogen molecule in several regimes: nearly harmonic, highly anharmonic, and dissociative motion. The results obtained using the D-Wave 2000Q quantum annealer are all consistent and quickly converge to the analytical reference solution. Several alternative strategies for such calculations are explored and it was found that the most accurate results and the best efficiency are obtained by combining the quantum annealer with classical post-processing (greedy algorithm). Importantly, the QDE framework developed here is entirely general and can be applied to solve any system of first-order ordinary nonlinear differential equations using a quantum annealer.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Adaptive Space-Time Methods for Large Scale Optimal Design

When modeling complex physical systems with advanced dynamics, such as shocks and singularities, many classic methods for solving partial differential equations can return inaccurate or unusable results. One way to resolve these complex dynamics is through r-adaptive refinement methods, in which a fixed number of mesh points are shifted to areas of high interest. The mesh refinement map can be found through the solution of the Monge-Ampére equation, a highly nonlinear partial differential equation. Due to its nonlinearity, the numerical solution of the Monge-Ampére equation is nontrivial and has previously required computationally expensive methods. In this report, we detail our novel optimization-based, multigrid-enabled solver for a low-order finite element approximation of the Monge-Ampére equation. This fast and scalable solver makes r-adaptive meshing more readily available for problems related to large-scale optimal design. Beyond mesh adaptivity, our report discusses additional applications where our fast solver for the Monge-Ampére equation could be easily applied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Learning and discovering multiple solutions using physics-informed neural networks with random initialization and deep ensemble

In this work we explore the capability of physics-informed neural networks (PINNs) to discover multiple solutions. Many real-world phenomena governed by nonlinear differential equations (DEs), such as fluid flow, exhibit multiple solutions under the same conditions, yet capturing this solution multiplicity remains a significant challenge. A key difficulty lies in providing appropriate initial conditions or guesses, as widely used time-marching schemes and Newton’s method are highly sensitive to these choices when solving complex computational problems. While machine learning models, particularly PINNs, have shown promise in solving DEs, their ability to capture multiple solutions remains underexplored. In this work, we propose a simple and practical approach using PINNs to learn and discover multiple solutions. We first demonstrate that PINNs, when combined with random initialization and deep ensemble method—originally developed for uncertainty quantification—can effectively uncover multiple solutions to nonlinear ordinary and partial DEs. Although training large ensembles of PINNs may appear computationally demanding, this can be done efficiently using vectorization techniques supported by modern deep learning frameworks, allowing many networks to be trained simultaneously. Our approach highlights the critical role of initialization in shaping solution diversity, addressing an often-overlooked aspect of machine learning for scientific computing. Furthermore, we propose utilizing PINN-generated solutions as initial conditions or initial guesses for conventional numerical solvers to enhance accuracy and efficiency in capturing multiple solutions. Extensive numerical experiments, including the Allen–Cahn equation and cavity flow, where our approach successfully identifies both stable and unstable solutions, validate the effectiveness of our method. These findings establish a general and efficient framework for addressing solution multiplicity in nonlinear DEs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

PETSc TSAdjoint: A Discrete Adjoint ODE Solver for First-Order and Second-Order Sensitivity Analysis

Here, we present a new software system PETSc TSAdjoint for first-order and second order adjoint sensitivity analysis of time-dependent nonlinear differential equations. The derivative calculation in PETSc TSAdjoint is essentially a high-level algorithmic differentiation process. The adjoint models are derived by differentiating the timestepping algorithms and implementing them based on the parallel infrastructure in PETSc. Full differentiation of the library code, including MPI routines, is avoided, and users do not need to derive their own adjoint models for their specific applications. PETSc TSAdjoint can compute the first-order derivative, that is, the gradient of a scalar functional, and the Hessian-vector product, which carries second-order derivative information, while requiring minimal input (a few callbacks) from the users. The adjoint model employs optimal checkpointing schemes in a manner that is transparent to users. Finally, usability, efficiency, and scalability are demonstrated through examples from a variety of applications.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Nominal and adversarial synthetic PMU data for standard IEEE test systems

GridSTAGE (Spatio-Temporal Adversarial scenario GEneration) is a framework for the simulation of adversarial scenarios and the generation of multivariate spatio-temporal data in cyber-physical systems. GridSTAGE is developed based on Matlab and leverages Power System Toolbox (PST) where the evolution of the power network is governed by nonlinear differential equations. Using GridSTAGE, one can create several event scenarios that correspond to several operating states of the power network by enabling or disabling any of the following: faults, AGC control, PSS control, exciter control, load changes, generation changes, and different types of cyber-attacks. Standard IEEE bus system data is used to define the power system environment. GridSTAGE emulates the data from PMU and SCADA sensors. The rate of frequency and location of the sensors can be adjusted as well. Detailed instructions on generating data scenarios with different system topologies, attack characteristics, load characteristics, sensor configuration, control parameters are available in the Github repository - https://github.com/pnnl/GridSTAGE. There is no existing adversarial data-generation framework that can incorporate several attack characteristics and yield adversarial PMU data. The GridSTAGE framework currently supports simulation of False Data Injection attacks (such as a ramp, step, random, trapezoidal, multiplicative, replay, freezing) and Denial of Service attacks (such as time-delay, packet-loss) on PMU data. Furthermore, it supports generating spatio-temporal time-series data corresponding to several random load changes across the network or corresponding to several generation changes. A Koopman mode decomposition (KMD) based algorithm to detect and identify the false data attacks in real-time is proposed in https://ieeexplore.ieee.org/document/9303022. Machine learning-based predictive models are developed to capture the dynamics of the underlying power system with a high level of accuracy under various operating conditions for IEEE 68 bus system. The corresponding machine learning models are available at https://github.com/pnnl/grid_prediction.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Bayesian learning with Gaussian processes for low-dimensional representations of time-dependent nonlinear systems

This work presents a data-driven method for learning low-dimensional time-dependent physics-based surrogate models whose predictions are endowed with uncertainty estimates. We use the operator inference approach to model reduction that poses the problem of learning low-dimensional model terms as a regression of state space data and corresponding time derivatives by minimizing the residual of reduced system equations. Standard operator inference models perform well with accurate training data that are dense in time, but producing stable and accurate models when the state data are noisy and/or sparse in time remains a challenge. Another challenge is the lack of uncertainty estimation for the predictions from the operator inference models. Our approach addresses these challenges by incorporating Gaussian process surrogates into the operator inference framework to (1) probabilistically describe uncertainties in the state predictions and (2) procure analytical time derivative estimates with quantified uncertainties. The formulation leads to a generalized least-squares regression and, ultimately, reduced-order models that are described probabilistically with a closed-form expression for the posterior distribution of the operators. The resulting probabilistic surrogate model propagates uncertainties from the observed state data to reduced-order predictions. Furthermore, we demonstrate the method is effective for constructing low-dimensional models of two nonlinear partial differential equations representing a compressible flow and a nonlinear diffusion–reaction process, as well as for estimating the parameters of a low-dimensional system of nonlinear ordinary differential equations representing compartmental models in epidemiology.

Data-driven model reduction↗
DOE OSTI2021

Multiscale simulations for multi-continuum Richards equations

In this paper, we study a multiscale method for simulating a dual-continuum unsaturated flow problem within complex heterogeneous fractured porous media. Mathematically, each of the dual continua is modeled by a multiscale Richards equation (for pressure head), and these equations are coupled to one another by transfer terms. On its own, Richards equation is already a nonlinear partial differential equation, and it is exceedingly difficult to solve numerically due to the extra nonlinear dependencies involving the soil water. To deal with multiple scales, our strategy is that starting from a microscopic scale, we upscale the coupled system of dual-continuum Richards equations via homogenization by the two-scale asymptotic expansion, to obtain a homogenized system, at an intermediate scale (level). Based on a hierarchical approach, the homogenization’s effective coefficients are computed through solving the arising cell problems. Furthermore, to tackle the nonlinearity, after time discretization, we use Picard iteration procedure for linearization of the homogenized Richards equations. At each Picard iteration, some degree of multiscale still remains from the intermediate level, so we utilize the generalized multiscale finite element method (GMsFEM) combining with a multi-continuum approach, to upscale the homogenized system to a macroscopic (coarse-grid) level. This scheme involves building uncoupled and coupled multiscale basis functions, which are used not only to construct coarse-grid solution approximation with high accuracy but also (with the coupled multiscale basis) to capture the interactions among continua. These prospects and convergence are demonstrated by several numerical results for the proposed method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum algorithm for the linear Vlasov equation with collisions

The Vlasov equation is a nonlinear partial differential equation that provides a first-principles description of the dynamics of plasmas. Its linear limit is routinely used in plasma physics to investigate plasma oscillations and stability. In this paper, we present a quantum algorithm that simulates the linearized Vlasov equation with and without collisions, in the one-dimensional electrostatic limit. Rather than solving this equation in its native spatial and velocity phase space, we adopt an efficient representation in the dual space yielded by a Fourier-Hermite expansion. For a given simulation time, the Fourier-Hermite representation is exponentially more compact, thus yielding a classical algorithm that can match the performance of a previously proposed quantum algorithm for this problem. Further, this representation results in a system of linear ordinary differential equations (ODEs) which can be solved with well-developed quantum algorithms: a Hamiltonian simulation in the collisionless case, and quantum ODE solvers in the collisional case. In particular, we demonstrate that a quadratic speedup in system size is attainable.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Asynchronous domain decomposition methods for nonlinear PDEs

One- and two-level parallel asynchronous methods for the numerical solution of nonlinear systems of equations, especially those arising from (nonlinear) partial differential equations, are studied. The proposed methods are based on domain decomposition techniques. Local convergence theorems are presented in several cases, with appropriate hypotheses. Computational results on a shared memory multiprocessor machine for various problems exhibiting nonlinearities are reported, illustrating the potential of these asynchronous methods, especially for heterogeneous clusters.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green’s function

Computing the numerical solution of the Kadanoff–Baym equations, a set of nonlinear integral differential equations satisfied by the two-time Green's functions derived from many-body perturbation theory for a quantum many-body system away from equilibrium, is a challenging task. Recently, we have successfully applied dynamic mode decomposition (DMD) to construct a data driven reduced order model that can be used to extrapolate the time-diagonal of a two-time Green's function from numerical solutions of the KBE within a small time window. In this paper, we extend the previous work and use DMD to predict off-diagonal elements of the two-time Green's function. We partition the two-time Green's function into a number of one-time functions along the diagonal and subdiagonals of the two-time window as well as in horizontal and vertical directions. We use DMD to construct separate reduced order models to predict the dynamics of these one-time functions in a two-step procedure. We extrapolate along diagonal and several subdiagonals within a subdiagonal band of a two-time window in the first step. In the second step, we use DMD to extrapolate the Green's function outside of the sub-diagonal band. In conclusion, we demonstrate the efficiency and accuracy of this approach by applying it to a two-band Hubbard model problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A Tensor Network-Based Quantum Algorithm for the Nonlinear 1D Burgers' Equation

In this work, we implement a tensor network-based quantum algorithm to solve unsteady, nonlinear partial differential equations (PDEs). The challenge lies in how to effectively represent, encode, process, and evolve the nonlinear system of PDEs on quantum computers. We will discuss the new techniques using the compressible 1-dimensional (1D) Burgers' equation as an example, because it represents the fundamental nonlinear feature and yet removes certain complexity in physics, allowing us to focus on the design of quantum algorithms. Previous attempts to solve nonlinear PDEs in quantum computation have often involved storing multiple copies of solutions or employing linearizations. Neither is practical due to exponential scaling with evolution time or insufficient solution accuracy. Our framework is based on matrix product states (MPSs) and matrix product operators (MPOs). For example, the velocity field is represented by MPS, whereas the linear and nonlinear spatial differential terms of the velocity field are processed by MPOs. Our primary focus herein is to verify and validate the various tensor network components of the algorithm using solutions obtained by the classical algorithms on high performance computing (HPC) architectures. We use a classical time marching method to demonstrate the functionality of the tensor network operations to model the PDE and their robustness with the time evolution of the system. Our classical simulation results demonstrate the utility of tensor network-based operations in modeling nonlinear PDEs and highlight the necessity as well as potential advantages of using quantum simulations for these techniques.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗
DOE OSTI2025

Towards a Quantum Algorithm for the Incompressible Nonlinear Navier-Stokes Equations

In this work, we present novel concepts for quantum algorithms to solve transient, nonlinear partial differential equations (PDEs). The challenge lies in how to effectively represent, encode, process, and evolve the nonlinear system of PDEs on quantum computers. We will discuss the new techniques using the incompressible Navier-Stokes equations as an example, because it represents the fundamental nonlinear feature and yet removes certain complexity in physics, allowing us to focus on the design of quantum algorithms. Previous attempts solving nonlinear PDEs in quantum computation have often involved storing multiple copies of solutions or employing linearizations. Neither is practical due to exponential scaling with evolution time or insufficient solution accuracy. We propose a new framework based on matrix product states (MPSs) and matrix product operators (MPOs), in addition to the Krylov subspace methods. For example, the solution variables of the Navier-Stokes equations are represented by MPSs, and the linear and nonlinear terms are processed by MPOs. The time evolution of the operators is attained by a fast-forwarding algorithm using Krylov subspace methods. Furthermore, we discuss various techniques for efficient encoding of MPSs, measurement reduction for MPOs, and use of tensor operations to treat multi-variate, multi-physics characteristics of Navier-Stokes.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗
DOE OSTI2021

Non-intrusive data-driven model reduction for differential–algebraic equations derived from lifting transformations

In this paper we present a non-intrusive data-driven approach for model reduction of nonlinear systems. The approach considers the particular case of nonlinear partial differential equations (PDEs) that form systems of partial differential–algebraic equations (PDAEs) when lifted to polynomial form. Such systems arise, for example, when the governing equations include Arrhenius reaction terms (e.g., in reacting flow models) and thermodynamic terms (e.g., the Helmholtz free energy terms in a phase-field solidification model). Using the known structured form of the lifted algebraic equations, the approach computes the reduced operators for the algebraic equations explicitly, using straightforward linear algebra operations on the basis matrices. The reduced operators for the differential equations are inferred from lifted snapshot data using operator inference, which solves a linear least squares regression problem. The approach is illustrated for the nonlinear model of solidification of a pure material. The lifting transformations reformulate the solidification PDEs as a system of PDAEs that have cubic structure. The operators of the lifted system for this solidification example have affine dependence on key process parameters, permitting us to learn a parametric reduced model with operator inference. Numerical experiments show the effectiveness of the resulting reduced models in capturing key aspects of the solidification dynamics.

42 ENGINEERING↗
DOE OSTI2022

Physics-Informed Neural Network Solution of Point Kinetics Equations for a Nuclear Reactor Digital Twin

A digital twin (DT) for nuclear reactor monitoring can be implemented using either a differential equations-based physics model or a data-driven machine learning model. The challenge of a physics-model-based DT consists of achieving sufficient model fidelity to represent a complex experimental system, whereas the challenge of a data-driven DT consists of extensive training requirements and a potential lack of predictive ability. We investigate the performance of a hybrid approach, which is based on physics-informed neural networks (PINNs) that encode fundamental physical laws into the loss function of the neural network. We develop a PINN model to solve the point kinetic equations (PKEs), which are time-dependent, stiff, nonlinear, ordinary differential equations that constitute a nuclear reactor reduced-order model under the approximation of ignoring spatial dependence of the neutron flux. The PINN model solution of PKEs is developed to monitor the start-up transient of Purdue University Reactor Number One (PUR-1) using experimental parameters for the reactivity feedback schedule and the neutron source. The results demonstrate strong agreement between the PINN solution and finite difference numerical solution of PKEs. We investigate PINNs performance in both data interpolation and extrapolation. For the test cases considered, the extrapolation errors are comparable to those of interpolation predictions. Extrapolation accuracy decreases with increasing time interval.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

An improved framework for the dynamic likelihood filtering approach to data assimilation

Here, we propose improvements to the Dynamic Likelihood Filter (DLF), a Bayesian data assimilation filtering approach, specifically tailored to wave problems. The DLF approach was developed to address the common challenge in the application of data assimilation to hyperbolic problems in the geosciences and in engineering, where observation systems are sparse in space and time. When these observations have low uncertainties, as compared to model uncertainties, the DLF exploits the inherent nature of information and uncertainties to propagate along characteristics to produce estimates that are phase aware as well as amplitude aware, as would be the case in the traditional data assimilation approach. Along characteristics, the stochastic partial differential equations underlying the linear or nonlinear stochastic dynamics are differential equations. This study focuses on developing the explicit challenges of relating dynamics and uncertainties in the Eulerian and Lagrangian frames via dynamic Gaussian processes. It also implements the approach using the ensemble Kalman filter (EnKF) and compares the DLF approach to the conventional one with respect to wave amplitude and phase estimates in linear and nonlinear wave problems. Numerical comparisons show that the DLF/EnKF outperforms the EnKF estimates, when applied to linear and nonlinear wave problems. This advantage is particularly noticeable when sparse, low uncertainty observations are used.

97 MATHEMATICS AND COMPUTING↗