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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Monolithic Multigrid for a Reduced-Quadrature Discretization of Poroelasticity

Advanced finite-element discretizations and preconditioners for models of poroelasticity have attracted significant attention in recent years. The equations of poroelasticity offer significant challenges in both areas, due to the potentially strong coupling between unknowns in the system, saddle-point structure, and the need to account for wide ranges of parameter values, including limiting behavior such as incompressible elasticity. This paper was motivated by an attempt to develop monolithic multigrid preconditioners for the discretization developed in [C. Rodrigo et al., Comput. Methods App. Mech. Engrg, 341 (2018), pp. 467--484]; we show here why this is a difficult task and, as a result, we modify the discretization in [Rodrigo et al.] through the use of a reduced-quadrature approximation, yielding a more “solver-friendly” discretization. Local Fourier analysis is used to optimize parameters in the resulting monolithic multigrid method, allowing a fair comparison between the performance and costs of methods based on Vanka and Braess--Sarazin relaxation. Further, numerical results are presented to validate the local Fourier analysis predictions and demonstrate efficiency of the algorithms. Finally, a comparison to existing block-factorization preconditioners is also given.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

Separation of the strain components for use in strainrange partitioning

Two methods are presented for separating the inelastic strain components of a complex hysteresis loop so that strainrange partitioning formulas can be applied to accurately determine cyclic life at elevated temperatures. These methods are required only if lower bounds established by strainrange partitioning concepts have been deemed inadequate in the establishment of expected lifetime. In one method, rapid loading and unloading is applied in the tensile and compressive half to isolate the plastic strain. In the second method, the creep is measured at a discrete number of points along the hysteresis loop by combining load-control tests into the general pattern of strain cycling under arbitrary temperature. Both methods are shown to give good results.

Manson, S. S.↗
NASA NTRS1975

Separation of the strain components for use in Strainrange Partitioning

Two methods are presented for separating the inelastic strain components of a complex hysteresis loop so that Strainrange Partitioning formulas can be applied to accurately determine cyclic life at elevated temperatures. These methods are required only if lower bounds established by Strainrange Partitioning concepts have been deemed inadequate in the establishment of expected lifetime. In one method rapid loading and unloading is applied in the tensile and compressive half to isolate the plastic strain. In the second method the 'creep' is measured at a discrete number of points along the hysteresis loop by combining load-control tests into the general pattern of strain cycling under arbitrary temperature. Both methods are shown to give good results.

Manson, S. S.↗
DOE OSTI2017

Calculation of Higher Eigenpairs of the Transport Equation Using IRAM Based on Domain Decomposition

The higher eigenpairs of the neutron transport (or diffusion) equation are useful in core flux distribution reconstruction, transient analysis, stability analysis, and loading pattern optimization. There are various methods for the calculation of higher eigenpairs, such as the power iteration method with filtering technique, the Generalized Modified Power Method (GMPM), the power iteration method with innovative boundary conditions for symmetric cores, and Krylov subspace methods. In regard to Krylov subspace methods, the Implicitly Restarted Arnoldi Method (IRAM) and ORTHOMIN were implemented to calculate higher eigenpairs for both transport and diffusion equations. In Warsa's work, however, there was a significant drawback that problems with energy upscatter could not be treated efficiently. In Modak's work, the mode to which his method was likely to converge depended on the shape of initial guess flux, and only one mode could be computed each time, making it impractical for real use. Furthermore, the computational burden for higher eigenpairs is generally much larger than for only the first eigenpair, especially for neutron transport equations. Therefore, the implementation of parallel computation for higher eigenpairs is essential to improve the efficiency, and no such work has been reported in literature so far. In this summary, we propose an innovative method to calculate higher eigenpairs of the neutron transport equation based on high performance computation. In this method, 2D Matrix Method of Characteristic (MMOC) is used to discretize the neutron transport equation; IRAM is used to evaluate higher eigenpairs; spatial domain decomposition is used to realize parallel computation. The highlight of this method is using the MGMD PGMRES (Multi-Group and Multi-Domain coupled Parallel Generalized Minimal Residual Method) algorithm to simultaneously accelerate the upscatter iterations and the inner interface angular fluxes iterations, avoiding the drawback in Warsa's method and the efficiency problem of conventional Jacobi iteration. To the best of our knowledge, our work represents the first application of IRAM based on domain decomposition for higher eigenpairs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1982

Numerical analysis of Weyl's method for integrating boundary layer equations

A fast method for accurate numerical integration of Blasius equation is proposed. It is based on the limit interchange in Weyl's fixed point method formulated as an iterated limit process. Each inner limit represents convergence to a discrete solution. It is shown that the error in a discrete solution admits asymptotic expansion in even powers of step size. An extrapolation process is set up to operate on a sequence of discrete solutions to reach the outer limit. Finally, this method is extended to related boundary layer equations.

Najfeld, I.↗
NASA NTRS1976

A discrete analog of the extended Bass algorithm for stabilizing constant linear systems

Two methods for stabilizing constant linear systems, namely, the extended Bass algorithm for continuous systems and a discrete system analog, are discussed. For the continuous algorithm, a new result on the degree of stability of the closed-loop eigenvalues is presented, and for both methods, typical results and asymptotic trends in the data are illustrated through an example computation.

Armstrong, E. S.↗
NASA NTRS2000

Acoustic Radiation From Rotating Blades: The Kirchhoff Method in Aeroacoustics

This paper reviews the current status of discrete frequency noise prediction for rotating blade machinery in the time domain. There are two major approaches both of which can be classified as the Kirchhoff method. These methods depend on the solution of two linear wave equations called the K and FW-H equations. The solutions of these equations for subsonic and supersonic surfaces are discussed and some important results of the research in the past years are presented. This paper is analytical in nature and emphasizes the work of the author and coworkers at NASA Langley Research Center.

Farassat, F.↗
NASA NTRS1993

Adjoint methods for aerodynamic wing design

A model inverse design problem is used to investigate the effect of flow discontinuities on the optimization process. The optimization involves finding the cross-sectional area distribution of a duct that produces velocities that closely match a targeted velocity distribution. Quasi-one-dimensional flow theory is used, and the target is chosen to have a shock wave in its distribution. The objective function which quantifies the difference between the targeted and calculated velocity distributions may become non-smooth due to the interaction between the shock and the discretization of the flowfield. This paper offers two techniques to resolve the resulting problems for the optimization algorithms. The first, shock-fitting, involves careful integration of the objective function through the shock wave. The second, coordinate straining with shock penalty, uses a coordinate transformation to align the calculated shock with the target and then adds a penalty proportional to the square of the distance between the shocks. The techniques are tested using several popular sensitivity and optimization methods, including finite-differences, and direct and adjoint discrete sensitivity methods. Two optimization strategies, Gauss-Newton and sequential quadratic programming (SQP), are used to drive the objective function to a minimum.

Grossman, Bernard↗
DOE OSTI2019

Formulations and analysis of Compton scattering for deterministic thermal radiation transport

In high-energy-density physics at low densities and high temperatures, Compton scattering can be the dominant interaction mechanism between thermal radiation and the material. Boson statistics leads to induced scattering, where the rate of scattering is proportional to the square of the photon intensity. To explore the importance of this nonlinear effect in the context of thermal radiative transfer, in this work we formulate several linear approximations to the scattering rate and compare them to the proper nonlinear rate in an infinite-medium setting. With the goal of implementing Compton scattering in a radiation transport code, we study heating-rate accuracy and iterative convergence properties for the linear methods as we vary the fidelity of the discretization in photon frequency. We find the equilibrium out-scattering formulation to be the most accurate linear method, with heating rate errors around 15% when the radiation is heating the material and up to 50% when the radiation is cooling the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A new paradigm for petascale Monte Carlo simulation: Replica exchange Wang-Landau sampling

We introduce a generic, parallel Wang-Landau method that is naturally suited to implementation on massively parallel, petaflop supercomputers. The approach introduces a replica-exchange framework in which densities of states for overlapping sub-windows in energy space are determined iteratively by traditional Wang-Landau sampling. The advantages and general applicability of the method are demonstrated for several distinct systems that possess discrete or continuous degrees of freedom, including those with complex free energy landscapes and topological constraints.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A time-parallel method for the solution of PDE-constrained optimization problems

We study a time-parallel approach to solving quadratic optimization problems with linear time-dependent partial differential equation (PDE) constraints. These problems arise in formulations of optimal control, optimal design and inverse problems that are governed by parabolic PDE models. They may also arise as subproblems in algorithms for the solution of optimization problems with nonlinear time-dependent PDE constraints, e.g., in sequential quadratic programming methods. We apply a piecewise linear finite element discretization in space to the PDE constraint, followed by the Crank-Nicolson discretization in time. The objective function is discretized using finite elements in space and the trapezoidal rule in time. At this point in the discretization, auxiliary state variables are introduced at each discrete time interval, with the goal to enable: (i) a decoupling in time; and (ii) a fixed-point iteration to recover the solution of the discrete optimality system. The fixed-point iterative schemes can be used either as preconditioners for Krylov subspace methods or as smoothers for multigrid (in time) schemes. We present promising numerical results for both use cases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

SINGLE PHASE ANALYTICAL MODELS FOR TERRY TURBINE NOZZLE

All BWR RCIC (Reactor Core Isolation Cooling) systems and PWR AFW (Auxiliary Feed Water) systems use Terry turbine, which is composed of the wheel with turbine buckets and several groups of fixed nozzles and reversing chambers inside the turbine casing. The inlet steam is accelerated through the turbine nozzle and impacts on the wheel buckets, generating work to drive the RCIC pump. As part of the efforts to understand the unexpected “self-regulating” mode of the RCIC systems in Fukushima accidents and extend BWR RCIC and PWR AFW operational range and flexibility, mechanistic models for the Terry turbine, based on Sandia National Laboratories’ original work, has been developed and implemented in the RELAP-7 code to simulate the RCIC system. RELAP-7 is a new reactor system code currently under development with the funding support from U.S. Department of Energy. The RELAP-7 code is a fully implicit code and the preconditioned Jacobian-free Newton-Krylov (JFNK) method is used to solve the discretized nonlinear system. This paper presents a set of analytical models for simulating the flow through the Terry turbine nozzles when inlet fluid is pure steam. The implementation of the models into RELAP-7 will be briefly discussed. In the Sandia model, the turbine bucket inlet velocity is provided according to a reduced-order model, which was obtained from a large number of CFD simulations. In this work, we propose an alternative method, using an under-expanded jet model to obtain the velocity and thermodynamic conditions for the turbine bucket inlet. The models include both adiabatic expansion process inside the nozzle and free expansion process out of the nozzle to reach the ambient pressure. The combined models are able to predict the steam mass flow rate and supersonic velocity to the Terry turbine bucket entrance, which are the necessary input conditions for the Terry Turbine rotor model. The nozzle analytical models were validated with experimental data and benchmarked with CFD simulations. The analytical models generally agree well with the experimental data and CFD simulations. The analytical models are suitable for implementation into a reactor system analysis code or severe accident code as part of mechanistic and dynamical models to understand the RCIC behaviors. The cases with two-phase flow at the turbine inlet will be pursued in future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Configuration-interaction relativistic-many-body-perturbation-theory calculations of photoionization cross sections from quasicontinuum oscillator strengths

Many applications are in need of accurate photoionization cross sections, especially in the case of complex atoms. Configuration-interaction relativistic-many-body-perturbation theory (CI-RMBPT) has been successful in predicting atomic energies, matrix elements between discrete states, and other properties, which is quite promising, but it has not been applied to photoionization problems owing to extra complications arising from continuum states. In this paper a method that will allow the conversion of discrete CI-(R)MPBT oscillator strengths (OS) to photoionization cross sections with minimal modifications of the codes is introduced and CI-RMBPT cross sections of Ne, Ar, Kr, and Xe are calculated. A consistent agreement with experiment is found. RMBPT corrections are particularly significant for Ar, Kr, and Xe and improve agreement with experimental results compared to the particle-hole CI method. As a result, the demonstrated conversion method can be applied to CI-RMBPT photoionization calculations for a large number of multivalence atoms and ions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Density estimation techniques for multiscale coupling of kinetic models of the plasma material interface

In this work we analyze two classes of Density-Estimation techniques which can be used to consistently couple different kinetic models of the plasma-material interface, intended as the region of plasma immediately interacting with the first surface layers of a material wall. In particular, we handle the general problem of interfacing a continuum multi-species Vlasov-Poisson-BGK plasma model to discrete surface erosion models. The continuum model solves for the energy-angle distributions of the particles striking the surface, which are then driving the surface response. A modification to the classical Binary-Collision Approximation (BCA) method is here utilized as a prototype discrete model of the surface, to provide boundary conditions and impurity distributions representative of the material behavior during plasma irradiation. The numerical tests revealed the superior convergence properties of Gaussian Mixture Models over Kernel Density Estimation methods, with Gaussian Mixtures and Epanechnikov-KDEs both being up to two orders of magnitude faster than Gaussian-KDEs. The methodology here presented allows a self-consistent treatment of the plasma-material interface in magnetic fusion devices, including both the near-surface plasma (plasma sheath and presheath) in magnetized conditions, and surface effects such as sputtering, back-scattering, and ion implantation. The same coupling techniques can also be utilized for other discrete material models such as Molecular Dynamics.

42 ENGINEERING↗
DOE OSTI2017

Implicit and Implicit–Explicit Strong Stability Preserving Runge–Kutta Methods with High Linear Order

Strong stability preserving (SSP) time discretizations preserve the monotonicity properties satisfied by the spatial discretization when coupled with the first order forward Euler, under a certain time-step restriction. The search for high order strong stability preserving time-stepping methods with high order and large allowable time-step has been an active area of research. It is known that implicit SSP Runge–Kutta methods exist only up to sixth order; however, if we restrict ourselves to solving only linear autonomous problems, the order conditions simplify and we can find implicit SSP Runge–Kutta methods of any linear order. In the current work we find implicit SSP Runge–Kutta methods with high linear order p lin ≤ 9 and nonlinear orders p = 2,3,4, that are optimal in terms of allowable SSP time-step. Next, we formulate a novel optimization problem for implicit–explicit (IMEX) SSP Runge–Kutta methods and find optimized IMEX SSP Runge–Kutta pairs that have high linear order p lin ≤ 7 and nonlinear orders up to p = 4. Here, we also find implicit methods with large linear stability regions that pair with known explicit SSP Runge–Kutta methods. These methods are then tested on sample problems to demonstrate the sharpness of the SSP coefficient and the typical behavior of these methods on test problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Comparison between explicit and implicit discretization strategies for a dissipative thermal environment

We investigate strategies for simulating open quantum systems coupled to dissipative baths by comparing explicit wave function-based discretization [via multi-layer multi-configuration time-dependent Hartree (ML-MCTDH)] and the implicit density matrix-based master equation method [via tree tensor network hierarchical equations of motion (TTN-HEOM)]. For dissipative baths characterized by exponentially decaying bath correlation functions, the implicit discretization approach of HEOM—rooted in bath correlation function decompositions—proves significantly more efficient than explicit discretization of the bath into discrete harmonic modes. Explicit methods, like ML-MCTDH, require extensive mode discretization to approximate continuum baths, leading to computational bottlenecks. Case studies for two-level systems and a Fenna–Matthews–Olson complex model highlight TTN-HEOM’s superiority in capturing dissipative dynamics with relaxations with a minimal number of auxiliary modes, while the explicit methods are as exact as the HEOM in pure dephasing regimes. This comparison is enabled by the TENSO package, which has both ML-MCTDH and TTN-HEOM implemented using the same computational structure and propagation strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The Schwarz Alternating Method for the Seamless Coupling of Nonlinear Reduced Order Models and Full Order Models

Projection-based model order reduction allows for the parsimonious representation of full order models (FOMs), typically obtained through the discretization of a set of partial differential equations (PDEs) using conventional techniques (e.g., finite element, finite volume, finite difference methods) where the discretization may contain a very large number of degrees of freedom. As a result of this more compact representation, the resulting projection-based reduced order models (ROMs) can achieve considerable computational speedups, which are especially useful in real-time or multi-query analyses. One known deficiency of projection-based ROMs is that they can suffer from a lack of robustness, stability and accuracy, especially in the predictive regime, which ultimately limits their useful application. Another research gap that has prevented the widespread adoption of ROMs within the modeling and simulation community is the lack of theoretical and algorithmic foundations necessary for the “plug-and-play” integration of these models into existing multi-scale and multi-physics frameworks. This paper describes a new methodology that has the potential to address both of the aforementioned deficiencies by coupling projection-based ROMs with each other as well as with conventional FOMs by means of the Schwarz alternating method [41]. Leveraging recent work that adapted the Schwarz alternating method to enable consistent and concurrent multiscale coupling of finite element FOMs in solid mechanics [35, 36], we present a new extension of the Schwarz framework that enables FOM-ROM and ROM-ROM coupling, following a domain decomposition of the physical geometry on which a PDE is posed. In order to maintain efficiency and achieve computation speed-ups, we employ hyper-reduction via the Energy-Conserving Sampling and Weighting (ECSW) approach [13]. We evaluate the proposed coupling approach in the reproductive as well as in the predictive regime on a canonical test case that involves the dynamic propagation of a traveling wave in a nonlinear hyper-elastic material.

97 MATHEMATICS AND COMPUTING↗

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