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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11

General-Purpose Bayesian Tensor Learning With Automatic Rank Determination and Uncertainty Quantification

A major challenge in many machine learning tasks is that the model expressive power depends on model size. Low-rank tensor methods are an efficient tool for handling the curse of dimensionality in many large-scale machine learning models. The major challenges in training a tensor learning model include how to process the high-volume data, how to determine the tensor rank automatically, and how to estimate the uncertainty of the results. While existing tensor learning focuses on a specific task, this paper proposes a generic Bayesian framework that can be employed to solve a broad class of tensor learning problems such as tensor completion, tensor regression, and tensorized neural networks. We develop a low-rank tensor prior for automatic rank determination in nonlinear problems. Our method is implemented with both stochastic gradient Hamiltonian Monte Carlo (SGHMC) and Stein Variational Gradient Descent (SVGD). We compare the automatic rank determination and uncertainty quantification of these two solvers. We demonstrate that our proposed method can determine the tensor rank automatically and can quantify the uncertainty of the obtained results. We validate our framework on tensor completion tasks and tensorized neural network training tasks.

Bayesian inference↗

Operation of Natural Gas Pipeline Networks With Storage Under Transient Flow Conditions

Here, we formulate a nonlinear optimal control problem for intraday operation of a natural gas pipeline network that includes storage reservoirs. The dynamics of compressible gas flow through pipes, compressors, reservoirs, and wells are considered. In particular, a reservoir is modeled as a rigid, hollow container that stores gas under isothermal conditions and uniform density, and a well is modeled as a vertical pipe. For each pipe, flow dynamics are described by a coupled partial differential equation (PDE) system in density and mass flux variables, with momentum dissipation modeled using the Darcy–Wiesbach friction approximation. Compressors are modeled as scaling up the pressure of gas between the inlet and outlet. The governing equations for all network components are spatially discretized and assembled into a nonlinear differential-algebraic equation (DAE) system, which synthesizes above-ground pipeline and subsurface reservoir dynamics into a single reduced-order model. We seek to maximize an objective function that quantifies economic profit and network efficiency subject to the flow equations and inequalities that represent operating limitations. The problem is solved using a primal–dual interior point solver, and the solutions are validated in computational experiments and simulations on several pipeline test networks to demonstrate the effectiveness of the proposed methodology.

03 NATURAL GAS↗

Robust estimation of charge carrier diffusivity using transient photoluminescence microscopy

Transient microscopy has emerged as a powerful tool for imaging the diffusion of excitons and free charge carriers in optoelectronic materials. In many excitonic materials, extraction of diffusion coefficients can be simplified because of the linear relationship between signal intensity and local excited state population. However, in materials where transport is dominated by free charge carriers, extracting diffusivities accurately from multidimensional data is complicated by the nonlinear dependence of the measured signal on the local charge carrier density. To obtain accurate estimates of charge carrier diffusivity from transient microscopy data, statistically robust fitting algorithms coupled to efficient 3D numerical solvers that faithfully relate local carrier dynamics to raw experimental measurables are sometimes needed. Here, we provide a detailed numerical framework for modeling the spatiotemporal dynamics of free charge carriers in bulk semiconductors with significant solving speed reduction and for simulating the corresponding transient photoluminescence microscopy data. To demonstrate the utility of this approach, we apply a fitting algorithm using a Markov chain Monte Carlo sampler to experimental data on bulk CdS and methylammonium lead bromide (MAPbBr 3 ) crystals. Parameter analyses reveal that transient photoluminescence microscopy can be used to obtain robust estimates of charge carrier diffusivities in optoelectronic materials of interest, but that other experimental approaches should be used for obtaining carrier recombination constants. Additionally, simplifications can be made to the fitting model depending on the experimental conditions and material systems studied. Our open-source simulation code and fitting algorithm are made freely available to the scientific community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Invertible Neural Networks for Aerodynamic Design of Wind Turbine Blades

The state-of-the-practice methods for aerodynamic design of wind turbine blads use linearized blade element momentum theory (BEM) to optimize the twist and chord profiles from a pre-selected set of 2D airfoil shapes. In this work, we apply invertible neural network (INN) tools to enable the rapid inverse aerodynamic design of wind turbine blades including component airfoils. The INN is trained on data obtained through the use of robust automated mesh generation and the HAMSTR computational fluid dynamics solver with advanced turbulence and transition models validated for turbine applications. Our design technique is a significant improvement over the state-of-the-practice linearized blade element momentum (BEM) techniques in capturing 3D nonlinear aerodynamic effects that are critical for optimal design of the rotors. This is made possible by developing sparse, invertible neural networks (INNs) for inverse design and optimization that realize a 100x cost reduction compared to adjoint-based computational fluid dynamics (CFD) approaches, while enabling increased robustness of the final design. We demonstrate the INN tool for design of a section of the NREL 5-MW blade. All generated shapes satisfy the desired aerodynamic characteristics, demonstrating the success of the INN approach for inverse design of wind turbine blades.

aerodynamic design↗

Grain2Mesh: Mesh Generation for Grain-Scale Nonlinear Elasticity Modeling

The nonlinear hysteretic behavior of rocks under cyclic loading is a crucial area of study in geomechanics. The macroscopic response of a variety of materials has been found to be contingent upon the behavior of the micro-scale structure. This project aims to develop a functional and maintainable software package for generating a multi-phase numerical mesh and accompanying simulation files for finite element modeling used in computational mechanics solvers. Meshes generated from images often lack key preprocessing that reduces noise and prevents mesh element distortion that can increase computational cost. By incorporating user feedback throughout, grain2mesh ensures a high-fidelity mesh that can be used to model grain-scale interactions such as shearing, crack propagation, and interfacial material contrast. Scientific applications of this software include material fracturing, stress-strain analysis for natural and engineered materials, and nonlinear meso-scale analysis.

54 ENVIRONMENTAL SCIENCES↗

Optimal charging scheduling and management for a fast-charging battery electric bus system

Herein we discuss how battery electric buses (BEBs) are rapidly being embraced by public transit agencies because of their environmental and economic benefits. To address the problems of limited driving range and time-consuming charging for BEBs, manufacturers have developed rapid on-route charging technology that utilizes typical layovers at terminals to charge buses in operation using high power. With on-route fast-charging, BEBs are as capable as their diesel counterparts in terms of range and operating time. However, on-route fast-charging makes it more challenging to schedule and manage charging events for a BEB system. First, on-route fast-charging may lead to high electricity power demand charges. Second, it may increase electricity energy charges because of charging that occurs during on-peak hours. Without careful charging scheduling and management, on-route fast-charging may significantly increase fuel costs and reduce the economic attractiveness of BEBs. The present study proposes a network modeling framework to optimize the charging scheduling and management for a fast-charging BEB system, effectively minimizing total charging costs. The charging schedule determines when to charge a BEB, while the charging management strategically controls the actual charging power. Charging costs include both electricity demand charges and energy charges. The charging scheduling and management problem is first formulated as a nonlinear nonconvex program with time-continuous variables. A discretizing method and a linear reformulation technique are then adopted to reformulate the model as a linear program, which can be easily solved using off-the-shelf solvers, even for large-scale problems. Finally, the model is demonstrated with extensive numerical studies based on two real-world bus networks. The results demonstrate that the proposed model can effectively determine the optimal charging scheduling and management for a fast-charging BEB system, which carries the potential for use in large-scale real-world bus networks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Practical Challenges in Real-Time Demand Response

We report on a real-time demand response experiment with 100 controllable devices. The experiment reveals several key challenges in the deployment of a real-time demand response program, including time delays, uncertainties, characterization errors, multiple timescales, and nonlinearity, which have been largely ignored in previous studies. To resolve these practical issues, we develop and implement a two-level multi-loop control structure integrating feed-forward proportional-integral controllers and optimization solvers in closed loops, which eliminates steady-state errors and improves the dynamical performance of the overall building response. Furthermore, the proposed methods are validated by Hardware-in-the-Loop (HiL) tests.

24 POWER TRANSMISSION AND DISTRIBUTION↗

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↗

Alternative mixed integer linear programming optimization for joint job scheduling and data allocation in grid computing

This paper presents a novel approach to the joint optimization of job scheduling and data allocation in grid computing environments. We formulate this joint optimization problem as a mixed integer quadratically constrained program. To tackle the nonlinearity in the constraint, we alternatively fix a subset of decision variables and optimize the remaining ones via Mixed Integer Linear Programming (MILP). We solve the MILP problem at each iteration via an off-the-shelf MILP solver. Our experimental results show that our method significantly outperforms existing heuristic methods, employing either independent optimization or joint optimization strategies. We have also verified the generalization ability of our method over grid environments with various sizes and its high robustness to the algorithm setting.

97 MATHEMATICS AND COMPUTING↗

Electric vehicle fast charging infrastructure planning in urban networks considering daily travel and charging behavior

Electric vehicles are a sustainable substitution to conventional vehicles. This work introduces an integrated framework for urban fast charging infrastructure to address the range anxiety issue. A mesoscopic simulation tool is developed to generate trip trajectories, and simulate charging behavior based on various trip attributes. The resulting charging demand is the key input to a mixed-integer nonlinear program that seeks charging station configuration. The model minimizes the total system cost including charging station and charger installation costs, and charging, queuing, and detouring delays. The problem is solved using a decomposition technique incorporating a commercial solver for small networks, and a heuristic algorithm for large-scale networks, in addition to the Golden Section method. The solution quality and significant superiority in the computational efficiency of the decomposition approach are confirmed in comparison with the implicit enumeration approach. Furthermore, the required infrastructure to support urban trips is explored for future market shares and technologies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DERMS Online: A New Voltage Sensitivity-Enabled Feedback Optimization Framework

This paper proposes a distributed energy resource management system (DERMS) solution by developing a new voltage sensitivity-enabled feedback optimization framework. The key idea is to adopt a measurement feedback scheme to reformulate the original nonlinear optimization into a linear programming (LP) problem via perturb-and-observe-based voltage sensitivity analysis. The proposed solution eliminates the dependence on load knowledge and can be implemented online thanks to an efficient open-source solver for LP problems. Comparison results with other control methods on a real distribution feeder in Southern California highlight the feasibility as well as benefits for the proposed framework.

distributed energy resource management↗

DERMS Online: A New Voltage Sensitivity-Enabled Feedback Optimization Framework: Preprint

This paper proposes a distributed energy resource management system (DERMS) solution by developing a new voltage sensitivity enabled feedback optimization framework. The key idea is to adopt a measurement feedback scheme to reformulate the original nonlinear optimization into a linear programming (LP) problem via perturb and observe-based voltage sensitivity analysis. The proposed solution eliminates the dependence on load knowledge and can be implemented online thanks to an efficient open-source solver for LP problems. The proposed DERMS online platform is generalizable to deal with various types of distributed energy resources (DERs), including distributed photovoltaics (PVs), energy storage, electric vehicles, demand response, etc. Comparison results with other control methods on a realistic distribution feeder in Southern California highlight the feasibility as well as benefits for the proposed framework.

distributed energy resources management↗

Quantum kinetic modeling of KEEN waves in a warm-dense regime

We report the first fully kinetic, quantum study of kinetic electrostatic electron nonlinear (KEEN) waves, showing that quantum diffraction systematically erodes the classical trapping mechanism, narrows harmonic locking to the fundamental, and hastens post-drive decay. Electrons are evolved with a second-order Strang-split 1D1V Wigner–Poisson solver that couples conservative semi-Lagrangian WENO advection to an analytic Fourier space update for the non-local Wigner term, while ions remain classical. We focus on collisionless dynamics in a weakly coupled regime, providing a controlled baseline before collisional extensions. Short, frequency-tuned ponderomotive pulses drive KEEN formation in a uniform Maxwellian plasma; as the dimensionless quantum parameter H rises from the classical limit to values relevant to warm-dense matter, doped semiconductors, and 2D electron systems, the drive threshold increases, higher harmonics are damped, trapped electron vortices diffuse, and the subplasma electrostatic energy relaxes to a lower stationary level, as confirmed by continuous wavelet analysis. These microscopic changes carry macroscopic weight. Ignition-scale capsules now compress matter to regimes where the electron de Broglie wavelength rivals the Debye length, making classical kinetic descriptions insufficient. By extending KEEN physics into this quantum domain, our results offer a potential diagnostic of non-equilibrium electron dynamics for next-generation inertial-confinement designs and high-energy-density platforms, indicating that predictive fusion modeling may benefit from the integration of kinetic fidelity with quantum effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

The simulation of fluid flows is an essential part of the design and analysis of nuclear systems. Algorithms able to simulate flows at different fidelity levels are available in the Multiphysics Object-Oriented Simulation Environment (MOOSE) and MOOSE-based applications such as Pronghorn \cite{novak2018pronghorn}, Pronghorn-Subchannel, RELAP-7, and SAM. Currently, significant effort is being invested in the development of coarse-mesh Computational Fluid Dynamics (CFD) capabilities within MOOSE and Pronghorn for the simulation of Generation IV nuclear reactors. Traditionally, the solution algorithms in MOOSE have relied on Newton or quasi-Newton methods (such as the preconditioned Jacobian-free Newton-Krylov method) where residuals and Jacobians (or approximations thereof) are constructed. Both Newton and quasi-Newton methods require the solution of a linear system at each nonlinear Newton iteration with the Jacobian as the system matrix. The Jacobian contains blocks originating from all variables in the problem (i.e., for thermal-hydraulics at least pressure, velocities, and temperature). Due to the formulation of the problem in a general multiphysics setting on unstructured mesh, creating a good preconditioner for the linear system can be challenging, thus many fluid applications have utilized direct solver-based methods such as LU factorization. However, with increasing system size and complexity in multi-dimensional problems, the direct solution of linear systems becomes computationally expensive both in execution time and and memory. For this reason, recent effort has focused on adapting segregated solution algorithms for CFD problems in MOOSE. These algorithms use fixed-point iteration between segregated systems whose assembly and preconditioning are easier those of the monolithic system. Initial results show that the segregated solution algorithm outperforms the monolithic approach in terms of memory usage and for large 3D problems in terms of CPU time as well.

42 ENGINEERING↗

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

The simulation of fluid flows is an essential part of the design and analysis of nuclear systems. Algorithms able to simulate flows at different fidelity levels are available in the Multiphysics Object-Oriented Simulation Environment (MOOSE) and MOOSE-based applications such as Pronghorn \cite{novak2018pronghorn}, Pronghorn-Subchannel, RELAP-7, and SAM. Currently, significant effort is being invested in the development of coarse-mesh Computational Fluid Dynamics (CFD) capabilities within MOOSE and Pronghorn for the simulation of Generation IV nuclear reactors. Traditionally, the solution algorithms in MOOSE have relied on Newton or quasi-Newton methods (such as the preconditioned Jacobian-free Newton-Krylov method) where residuals and Jacobians (or approximations thereof) are constructed. Both Newton and quasi-Newton methods require the solution of a linear system at each nonlinear Newton iteration with the Jacobian as the system matrix. The Jacobian contains blocks originating from all variables in the problem (i.e., for thermal-hydraulics at least pressure, velocities, and temperature). Due to the formulation of the problem in a general multiphysics setting on unstructured mesh, creating a good preconditioner for the linear system can be challenging, thus many fluid applications have utilized direct solver-based methods such as LU factorization. However, with increasing system size and complexity in multi-dimensional problems, the direct solution of linear systems becomes computationally expensive both in execution time and and memory. For this reason, recent effort has focused on adapting segregated solution algorithms for CFD problems in MOOSE. These algorithms use fixed-point iteration between segregated systems whose assembly and preconditioning are easier those of the monolithic system. Initial results show that the segregated solution algorithm outperforms the monolithic approach in terms of memory usage and for large 3D problems in terms of CPU time as well.

42 ENGINEERING↗

A fast and accurate domain decomposition nonlinear manifold reduced order model

Here, this paper integrates nonlinear-manifold reduced order models (NM-ROMs) with domain decomposition (DD). NM ROMs approximate the full order model (FOM) state in a nonlinear-manifold by training a shallow, sparse autoencoder using FOM snapshot data. These NM-ROMs can be advantageous over linear-subspace ROMs (LS-ROMs) for problems with slowly decaying Kolmogorov n-width. However, the number of NM-ROM parameters that need to be trained scales with the size of the FOM. Moreover, for “extreme-scale” problems, the storage of high-dimensional FOM snapshots alone can make ROM training expensive. To alleviate the training cost, this paper applies DD to the FOM, computes NM-ROMs on each subdomain, and couples them to obtain a global NM-ROM. This approach has several advantages: Subdomain NM-ROMs can be trained in parallel, involve fewer parameters to be trained than global NM-ROMs, require smaller subdomain FOM dimensional training data, and can be tailored to subdomain specific features of the FOM. The shallow, sparse architecture of the autoencoder used in each subdomain NM-ROM allows application of hyper-reduction (HR), reducing the complexity caused by nonlinearity and yielding computational speedup of the NM-ROM. This paper provides the first application of NM-ROM (with HR) to a DD problem. In particular, this paper details an algebraic DD reformulation of the FOM, training a NM-ROM with HR for each sub domain, and a sequential quadratic programming (SQP) solver to evaluate the coupled global NM-ROM. Theoretical convergence results for the SQP method and a priori and a posteriori error estimates for the DD NM-ROM with HR are provided. The proposed DD NM-ROM with HR approach is numerically compared to a DD LS-ROM with HR on the 2D steady-state Burgers’ equation, showing an order of magnitude improvement in accuracy of the proposed DD NM-ROM over the DD LS-ROM.

97 MATHEMATICS AND COMPUTING↗

Preconditioners for multiphase poromechanics with strong capillarity

This paper aims to enhance the performance of Newton–Krylov solvers for coupled poromechanical problems with two-phase flow. In particular, we investigate the impact of capillary pressure on preconditioning strategies. Capillarity complicates the coupling between the solid deformation and fluid pressure degrees of freedom, as well as increases the nonlinearity of the system. Depending on the capillary pressure relation used in the constitutive formulation, the flow equations may exhibit a spectrum of advection-dominated to diffusion-dominated behavior. We propose preconditioning approaches that account for this behavior and lead to robust numerical performance within a broad range of regimes.

42 ENGINEERING↗

A Segregated Approach for Modeling the Electrochemistry in the 3-D Microstructure of Li-Ion Batteries and Its Acceleration Using Block Preconditioners

Abstract Battery performance is strongly correlated with electrode microstructure. Electrode materials for lithium-ion batteries have complex microstructure geometries that require millions of degrees of freedom to solve the electrochemical system at the microstructure scale. A fast-iterative solver with an appropriate preconditioner is then required to simulate large representative volume in a reasonable time. In this work, a finite element electrochemical model is developed to resolve the concentration and potential within the electrode active materials and the electrolyte domains at the microstructure scale, with an emphasis on numerical stability and scaling performances. The block Gauss-Seidel (BGS) numerical method is implemented because the system of equations within the electrodes is coupled only through the nonlinear Butler–Volmer equation, which governs the electrochemical reaction at the interface between the domains. The best solution strategy found in this work consists of splitting the system into two blocks—one for the concentration and one for the potential field—and then performing block generalized minimal residual preconditioned with algebraic multigrid, using the FEniCS and the Portable, Extensible Toolkit for Scientific Computation libraries. Significant improvements in terms of time to solution (six times faster) and memory usage (halving) are achieved compared with the MUltifrontal Massively Parallel sparse direct Solver. Additionally, BGS experiences decent strong parallel scaling within the electrode domains. Last, the system of equations is modified to specifically address numerical instability induced by electrolyte depletion, which is particularly valuable for simulating fast-charge scenarios relevant for automotive application.

25 ENERGY STORAGE↗