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At least 559 records · Page 31

Piecewise linear approximation with minimum number of linear segments and minimum error: A fast approach to tighten and warm start the hierarchical mixed integer formulation

In several areas of economics and engineering, it is often necessary to fit discrete data points or approximate nonlinear functions with continuous functions. Piecewise linear (PWL) functions are a convenient way to achieve this. PWL functions can be modeled in mathematical problems using only linear and integer variables. Moreover, there is a computational benefit in using PWL functions that have the least possible number of segments. This work proposes a novel hierarchical mixed integer linear programming (MILP) formulation that identifies a continuous PWL approximation with minimum number of linear segments for a given target maximum error. The proposed MILP formulation also identifies the solution with the least maximum error among the solutions with minimum number of segments. Then, this work proposes a fast iterative algorithm that identifies non necessarily continuous PWL approximations by solving O(S log N) linear programming (LP) problems, where N is the number of data points and S is the minimum number of segments in the non necessarily continuous case. This work demonstrates that tight bounds for the MILP problem can be derived from these approximations. Next, a fast algorithm is introduced to transform a non necessarily continuous PWL approximation into a continuous one. Finally, the tight bounds and the continuous PWL approximations are used to tighten and warm start the MILP problem. The tightened formulation is shown in experimental results to be more efficient, especially for large data sets, with a solution time that is up to two orders of magnitude less than the existing literature.

97 MATHEMATICS AND COMPUTING↗

Goal-oriented a-posteriori estimation of model error as an aid to parameter estimation

In this work, a Bayesian model calibration framework is presented that utilizes goal-oriented a-posterior error estimates in quantities of interest (QoIs) for classes of high-fidelity models characterized by PDEs. It is shown that for a large class of computational models, it is possible to develop a computationally inexpensive procedure for calibrating parameters of high-fidelity models of physical events when the parameters of low-fidelity (surrogate) models are known with acceptable accuracy. The main ingredients in the proposed model calibration scheme are goal-oriented a-posteriori estimates of error in QoIs computed using a so-called lower fidelity model compared to those of an uncalibrated higher fidelity model. The estimates of error in QoIs are used to define likelihood functions in Bayesian inversion analysis. A standard Bayesian approach is employed to compute the posterior distribution of model parameters of high-fidelity models. As applications, parameters in a quasi-linear second-order elliptic boundary-value problem (BVP) are calibrated using a second-order linear elliptic BVP. In a second application, parameters of a tumor growth model involving nonlinear time-dependent PDEs are calibrated using a lower fidelity linear tumor growth model with known parameter values.

A-posterior estimates↗

Recent advances in computational mathematics and applications

We are honored to bring you this special issue dedicated to recent advances in computational mathematics and applications in science and engineering. The papers in this special issue were presented in ”Conference on Computational Mathematics and Applications (CCMA)” held at the University of Nevada Las Vegas (UNLV) during October 25–27, 2019. The conference has attracted about 90 attendees from six countries. The 15 papers in the special issue comprise a diverse collection of theoretical numerical analysis as well as applications in various subjects. Topics cover optimal control of PDEs, discontinuous Galerkin methods, fluid flow in porous media, turbulence flow, static and moving interface problems, complex fluids composed by the mixture of Newtonian fluid and nematic (liquid crystal) flows, modeling of ocean–atmosphere system, image segmentation algorithm, uncertainty quantification problems for turbulence model and Maxwell’s equations, iterative solver for systems resulting from mixed methods, and novel methods for solving systems of nonlinear equations. As the Guest Editors we would like to thank Dr. Leland Jameson at NSF (National Science Foundation) for kindly supporting our conference proposal which made this conference possible. We would also like to thank Darren Sugrue from Elsevier who provided partial support for our conference, and Thennarasu Gunasekaran and his production team from Elsevier who produced this nice special issue. We are grateful to many people (Dr. Zhijian Wu, Lori Ornelas, Elsa Juarez, and many Ph.D. students) at the Department of Mathematical Sciences of UNLV who provided tremendous support for the conference. Finally, we very much appreciate all authors who contributed their precious results to this special issue.

97 MATHEMATICS AND COMPUTING↗

Classification of four-qubit entangled states via machine learning

We apply the support vector machine (SVM) algorithm to derive a set of entanglement witnesses (EW) to identify entanglement patterns in families of four-qubit states. The effectiveness of SVM for practical EW implementations stems from the coarse-grained description of families of equivalent entangled quantum states. The equivalence criteria in our work is based on the stochastic local operations and classical communication classification and the description of the four-qubit entangled Werner states. We numerically verify that the SVM approach provides an effective tool to address the entanglement witness problem when the coarse-grained description of a given family state is available. Here, we also discuss and demonstrate the efficiency of nonlinear kernel SVM methods as applied to four-qubit entangled state classification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

PETSc/TAO Users Manual V.3.21

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and optimizers that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started ). The library is organized hierarchically, enabling users to employ the abstraction level most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users.

97 MATHEMATICS AND COMPUTING↗

ARKODE: A Flexible IVP Solver Infrastructure for One-step Methods

We describe the ARKODE library of one-step time integration methods for ordinary differential equation (ODE) initial-value problems (IVPs). In addition to providing standard explicit and diagonally implicit Runge–Kutta methods, ARKODE supports one-step methods designed to treat additive splittings of the IVP, including implicit-explicit (ImEx) additive Runge–Kutta methods and multirate infinitesimal (MRI) methods. We present the role of ARKODE within the SUNDIALS suite of time integration and nonlinear solver libraries, the core ARKODE infrastructure for utilities common to large classes of one-step methods, as well as its use of “time stepper” modules enabling easy incorporation of novel algorithms into the library. Numerical results show example problems of increasing complexity, highlighting the algorithmic flexibility afforded through this infrastructure, and include a larger multiphysics application leveraging multiple algorithmic features from ARKODE and SUNDIALS.

97 MATHEMATICS AND COMPUTING↗

Inference of neutrino flavor evolution through data assimilation and neural differential equations

The evolution of neutrino flavor in dense environments such as core-collapse supernovae and binary compact object mergers constitutes an important and unsolved problem. Its solution has potential implications for the dynamics and heavy-element nucleosynthesis in these environments. In this paper, we build upon recent work to explore inference-based techniques for the estimation of model parameters and neutrino flavor evolution histories. Here, we combine data assimilation, ordinary differential equation solvers, and neural networks to craft an inference approach tailored for nonlinear dynamical systems. Using this architecture, and a simple two-neutrino-beam, two-flavor model, we compare the performances of nine different optimization algorithms and expand upon previous assessments of the efficacy of inference for tackling problems in flavor evolution. We find that employing this new architecture, together with evolutionary optimization algorithms, accurately captures flavor histories in the small-scale model and allows us to quickly explore both model parameters and initial flavor content. In future work we plan to extend these inference techniques to large numbers of neutrinos.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Model predictive control for optimal dispatch of chillers and thermal energy storage tank in airports

Cost of energy consumption is one of the biggest operational cost for airports, and it is increasing from time to time as airports expand to support growing number of passengers. Various factors affect the energy consumption including efficiency of airport Heating Ventilation and Air conditioning (HVAC) systems, which in turn depends on the efficiency of individual subsystems. Here, in this paper, we present an optimal scheduling method for the central plant system at Dallas Fort Worth airport, involving chillers, pumps, and a thermal energy storage (TES) system. A model predictive control (MPC) problem is formulated to minimize both energy and demand charge costs while satisfying the cooling needs of the airport. The proposed Mixed-Integer Nonlinear Programming (MINLP) formulation includes performance curve based models for chillers and pumps and a simplified state of charge model for TES. The formulation also includes predictions of cooling load and chilled water return temperature. Simulation results for a month in summer show savings around 10% compared to the baseline. Initial recommendations based on insights from simulation results to the manual operation procedures resulted in significant savings. Field test results show a 7% chiller efficiency improvement.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Real-time Optimal Dispatch of Behind-the-Meter DERs for Secondary Frequency Regulation

Active distribution networks (ADNs) can provide grid services such as peak load shaving, loss reduction, VoltNar control, congestion management, and frequency regulation. The fast response of inverter-based distributed energy resources (DERs) and battery storage systems enables them to provide ramping support and frequency control. This paper proposes a real-time optimization approach for behind-the-meter DERs to participate in the secondary frequency regulation. The proposed approach determines optimal set-points of output power of DERs to respond to requests from system operators (SOs) in realtime to maintain the frequency of the system at the nominal value. To satisfy the real-time requirement for the secondary frequency control, the nonlinear AC power flow model is linearized considering power losses in the system to achieve both high computational speed and acceptable accuracy. The optimization problem is rerun in a closed loop manner until the mismatch between the requested power by the system operators and actual delivered power at the substation reaches an acceptable tolerance. Furthermore, the proposed approach is validated using modified versions of the IEEE 33-bus and IEEE 69-bus distribution systems. Although the contribution of a single distribution system in the frequency regulation may not be significant, stacked and coordinated contributions from several distribution systems can provide frequency regulation and other grid services at scale.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Consistent linearization of micromorphic continuum theories

We outline the procedure of consistent linearization and apply it to the micromorphic, microstretch, and micropolar theories of continua. This yields tractable linear theories for nonlinearly elastic microstructured materials undergoing finite deformations. The results may be readily utilized in computational mechanics, stability and bifurcation analyses, and small-deformation problems in the context of these types of continua. Our results generalize those existing in current literature and facilitate their recovery upon incorporating appropriate kinematic and constitutive assumptions.

McAvoy, Ryan C.↗

Porting the Nonlinear Optimization Library HiOp to Accelerator-Based Hardware Architectures

While interior point method has been the centerpiece of nonlinear programming tools used in science and engineering, its reliance on linear solvers that can tackle sparse symmetric indefinite and highly ill-conditioned problems made it difficult to implement it effectively on hardware accelerators. HiOp optimization package attempts to provide an implementation of the interior point method suitable for hardware accelerators by compressing the original sparse problem to produce an underlying linear problem that is dense and of manageable size. Implementations of dense linear solvers are more mature and utilize hardware accelerators better than their sparse counterparts. There is a number of important domain problems, such as optimal power flow analysis for power grids, where the sparse problem can be effectively compressed and deploying dense linear solver within the interior point method can improve performance. Here we describe a portable implementation of HiOp optimization engine, which uses a linear solver from Magma library and runs entirely on hardware accelerators. To compress the problem, HiOp uses customized mixed dense-sparse linear algebra. All HiOp kernels are implemented using Umpire and RAJA portability libraries. We describe details of the implementation and discuss trade-offs between performance, portability and development cost.

97 MATHEMATICS AND COMPUTING↗

Nonlinear convergence in contact mechanics: Immersed boundary finite volume

In this report we present an immersed boundary finite volume (IBM) method for simulating quasistatic contact mechanics of linearly elastic domains at small strains. In IBM, all external boundaries and internal contacts of an object are represented by embedded surfaces inside a Cartesian mesh, which need not conform to the grid lines. The contact constraints consist of the non-penetrability condition and Coulomb’s friction law, which are discretized using special interpolation stencils and enforced via penalty parameters. The resulting nonlinear system depends on displacement unknowns only. To solve it, we use the Newton method but find that it diverges frequently. To understand the divergence pattern, we analyze a simplified 2-cell problem and show that the global convergence of Newton cannot be ensured for any choice of penalty parameters. We thus propose a modified Newton solver, which guarantees convergence for the 2-cell problem and is numerically verified to converge for all the challenging simulations considered herein. While both 1 st - and 2 nd -order variants of IBM, in displacement unknowns, are proposed, the modified Newton solver applies only to the 1 st -order variant.

42 ENGINEERING↗

Proximal Galerkin: A Structure-Preserving Finite Element Method for Pointwise Bound Constraints

The proximal Galerkin finite element method is a high-order, low iteration complexity, nonlinear numerical method that preserves the geometric and algebraic structure of pointwise bound constraints in infinite-dimensional function spaces. This paper introduces the proximal Galerkin method and applies it to solve free boundary problems, enforce discrete maximum principles, and develop a scalable, mesh-independent algorithm for optimal design with pointwise bound constraints. This paper also introduces the latent variable proximal point (LVPP) algorithm, from which the proximal Galerkin method derives. When analyzing the classical obstacle problem, we discover that the underlying variational inequality can be replaced by a sequence of second-order partial differential equations (PDEs) that are readily discretized and solved with, e.g., the proximal Galerkin method. Throughout this work, we arrive at several contributions that may be of independent interest. These include (1) a semilinear PDE we refer to as the entropic Poisson equation; (2) an algebraic/geometric connection between high-order positivity-preserving discretizations and certain infinite-dimensional Lie groups; and (3) a gradient-based, bound-preserving algorithm for two-field, density-based topology optimization. The complete proximal Galerkin methodology combines ideas from nonlinear programming, functional analysis, tropical algebra, and differential geometry and can potentially lead to new synergies among these areas as well as within variational and numerical analysis. Open-source implementations of our methods accompany this work to facilitate reproduction and broader adoption.

97 MATHEMATICS AND COMPUTING↗

Three-dimensional continuum point cloud method for large deformation and its verification

This study presents a strong form based meshfree collocation method, which is named Continuum Point Cloud Method, to solve nonlinear field equations derived from classical mechanics for deformed bodies in three-dimensional Euclidean space. The method and its implementation are benchmarked against a nonlinear vector field using manufactured solutions. The analysis of mechanical fields firstly focuses on the study of St. Venant Kirchhoff and compressible neo-Hookean materials. Results for various initial boundary value problems are presented, including benchmark cases involving unidirectional tension and simple shear. Subsequently, the study concludes with an analysis of a displacement-controlled simulation of a compressible neo-Hookean material, specifically a bar that is pulled to 50% of its original length and rotated 90°. The pure tension case yields a 1.5% error in displacement between computed and expected values and a combined tension and torsion loading case provides further insight into material behavior under complex loading conditions. The resulting normal axial and transverse stress-strain curves are also presented. Lastly, the consistency and robustness of the proposed nonlinear numerical schemes are successfully demonstrated through various numerical experiments.

Compressible neo-Hookean materials↗

Nonlinear saturation of ballooning modes in stellarators

Ballooning mode saturation is investigated in realistic stellarator configurations using the flux tube approach of Ham et al (2018 Plasma Phys. Control. Fusion 60 075017), Ham et al (2016 Phys. Rev. Lett. 116 235001). The method is adapted to account for the lack of exact force balance in stellarator equilibrium solvers that assume existence of nested flux surfaces. A variational approach for calculating flux tube energy is developed to overcome this force error problem in stellarator numerical equilibria. Saturated (equilibrium) flux tube states that cross 10%–20% of the plasma minor radius are shown to exist for linearly ballooning unstable profiles. It is shown that several features of the displaced flux tube structure in a full nonlinear MHD simulation of Wendelstein 7X are reproduced by our model. Saturated states are found in a compact stellarator equilibrium close but below the marginal ballooning linear instability, i.e. the unperturbed equilibrium is metastable. This suggests that edge-localized-mode-like explosive MHD behavior may be possible in stellarators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

PIAFS: A 2D nonlinear hydrodynamics code to model gaseous optics

The survivability of final optics is expected to be a major challenge for all future inertial fusion energy concepts. Due to their higher damage threshold, gaseous optics have been identified as a promising solution to this problem. Gaseous optics can be created through the photoabsorption of spatially modulated UV light, which induces various chemical processes that heat the gas. This heating leads to a pressure perturbation, which in turn launches a density perturbation that can imprint a refractive index modulation such as a grating. In this article, we introduce a parallel C/C++ code to simulate gaseous optics. PIAFS2D is a high-order conservative finite-difference code to solve the compressible Navier–Stokes equations along with the photochemical heating sources on Cartesian grids. The simulations are validated by the linear theory derived in a previous paper [Michel et al., Phys. Rev. Appl. 22, 024014 (2024)]. For larger perturbations, the behavior of the system—particularly the evolution of the generated acoustic wave—demonstrates strong nonlinearity. PIAFS2D allows the study of nonlinear behaviors and can be used for the design of high-efficiency gaseous optics elements in realistic experimental conditions.

Oudin, A. [Lawrence Livermore National Laboratory ↗

Comparing Calibration Algorithms for the Rapid Characterization of Pretreated Corn Stover Using Near-Infrared Spectroscopy

Rapid characterization of biomass composition is a key enabling technology for biorefineries—the ability to measure the chemical composition of biomass materials entering the biorefinery as well as the composition of key process intermediate streams would allow real-time process control and the development of robust models to predict process performance. The utility of near-infrared (NIR) spectroscopy for rapid characterization requires multivariate algorithms for building calibration models. The most prevalent algorithm used for building calibration models using NIR spectra is the linear modeling algorithm Partial Least Squares Regression (PLS). Nonlinear regression algorithms (which are typically more computationally intensive than linear modeling approaches) have gained popularity in recent years due to their ability to solve a wide variety of classification and regression problems and the dramatic increase in available computational resources. In this work, we demonstrate that a calibration model can predict the composition of corn stover process intermediate samples pretreated with three different treatments—hot water (HW), dilute acid (DA), and deacetylation followed by dilute acid (DDA). We quantitatively compare three different algorithms for building prediction models based on near-infrared spectroscopy—partial least squares (PLS), support vector machines (SVM), and random forests (RF). We demonstrate the utility of improving model performance by accounting for instrument performance variability using repeated measurements of standard materials (e.g., the “repeatability file” strategy) and investigate its performance with nonlinear regression techniques, and we discuss methods for quantifying the uncertainties of specific predictions among the three methods.

09 BIOMASS FUELS↗

A Flexible Quasi-Static Mooring Design Optimization Method for Floating Structures

This paper presents a flexible and efficient design method for optimizing the mooring systems of floating structures. Mooring system optimization is challenging because of the strong nonlinearity of mooring system behavior and the many technical constraints that must be satisfied. Furthermore, different mooring configurations can have very different design spaces. While some successful examples of mooring design optimization exist in the literature, developing an optimization approach that can work across various mooring design problems is a larger challenge. We present such a method based on a flexible parameterization that allows a wide variety of mooring designs to be described by a list of variables, a quasi-static mooring model that provides efficient evaluation of a mooring design without directly considering mooring system dynamics, and an optimization framework that generates, evaluates, and adjusts the mooring design while considering user-specified constraints such as offset limits, strength safety factors, and seabed contact limits. We demonstrate the design optimization framework on four mooring design problems, each for a different type of mooring system. We compare the use of different design modes to simplify the optimization problem, showing that they can reduce the computation time by up to 75%. We also compare different optimization algorithms and find that the resulting computational speed can vary by up to 51 times. We perform a sensitivity study on one design and find that the local sensitivity of anchoring radius to water depth has a positive correlation of 0.29, but the global sensitivity shows large nonlinearities. Lastly, we perform a coupled dynamic analysis on one of the optimized designs and find that the predicted mean platform motions and mooring line tensions are within 1% of dynamic results and the extreme motions and tensions are within 14%. Lastly, we show that a DEA-Chain-Polyester mooring configuration is cost-optimal for the given design problem of the demonstrations, which aligns with general industry practice.

16 TIDAL AND WAVE POWER↗