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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Preconditioning a Newton-Krylov solver for all-speed melt pool flow physics

n this paper, we introduce a multigrid block-based preconditioner for solving linear systems arising from a Discontinuous Galerkin discretization of the all-speed Navier-Stokes equations with phase change. The equations are discretized in conservative form with a reconstructed Discontinuous Galerkin (rDG) method and integrated with fully-implicit time discretization schemes. To robustly converge the numerically stiff systems, we use the Newton-Krylov framework with a primitive-variable formulation (pressure, velocity, and temperature), which is better conditioned than the conservative-variable form at low-Mach number. In the limit of large acoustic CFL number and viscous Fourier number, there is a strong coupling between the velocity-pressure system and the linear systems become non-diagonally dominant. To effectively solve these ill-conditioned systems, an approximate block factorization preconditioner is developed, which uses the Schur complement to reduce a 3 x 3 block system into a sequence of two 2 x 2 block systems: velocity-pressure,v P , and velocity-temperature, v T . We compare the performance of the v P -v T Schur complement preconditioner to classic preconditioning strategies: monolithic algebraic multigrid (AMG), element-block SOR, and primitive variable block Gauss-Seidel. The performance of the preconditioned solver is investigated in the limit of large CFL and Fourier numbers for low-Mach lid-driven cavity flow, Rayleigh-Bénard melt convection, compressible internally heated convection, and 3D laser-induced melt pool flow. Here, numerical results demonstrate that the v P -v T Schur complement preconditioned solver scales well both algorithmically and in parallel, and is robust for highly ill-conditioned systems, for all tested rDG discretization schemes (up to 4th-order).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids

A model for carboxylic acids, in both the protonated and deprotonated states, is developed in which hydrogen interaction sites are not used and all interactions are short-ranged. A method for constant pH simulations, which exploits these features of the model, is developed. Here, the constant pH method samples protonation states by making discrete Monte Carlo steps and is able to efficiently move between states in two steps. The method is applied to the polymer poly(methacrylic acid), a pH-responsive polymer that undergoes structural changes as a function of pH. The model is able to reproduce the structural changes induced by pH.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A higher-order finite element reactive transport model for unstructured and fractured grids

Abstract This work presents a new reactive transport framework that combines a powerful geochemistry engine with advanced numerical methods for flow and transport in subsurface fractured porous media. Specifically, the PhreeqcRM interface (developed by the USGS) is used to take advantage of a large library of equilibrium and kinetic aqueous and fluid-rock reactions, which has been validated by numerous experiments and benchmark studies. Fluid flow is modeled by the Mixed Hybrid Finite Element (FE) method, which provides smooth velocity fields even in highly heterogenous formations with discrete fractures. A multilinear Discontinuous Galerkin FE method is used to solve the multicomponent transport problem. This method is locally mass conserving and its second order convergence significantly reduces numerical dispersion. In terms of thermodynamics, the aqueous phase is considered as a compressible fluid and its properties are derived from a Cubic Plus Association (CPA) equation of state. The new simulator is validated against several benchmark problems (involving, e.g., Fickian and Nernst-Planck diffusion, isotope fractionation, advection-dispersion transport, and rock-fluid reactions) before demonstrating the expanded capabilities offered by the underlying FE foundation, such as high computational efficiency, parallelizability, low numerical dispersion, unstructured 3D gridding, and discrete fraction modeling.

58 GEOSCIENCES↗
NASA NTRS1993

Variational approaches to CFD: Applications to potential Euler and Navier-Stokes equations

Flow simulations based on variational techniques are discussed. Variational techniques are applied for the problem formulation, for the construction of discrete schemes, and for the solution procedures. Inviscid transonic flows, as well as viscous incompressible and compressible flows, are analyzed by several methods. Variational techniques to solve the discrete systems of equations are well known. The most popular one is the conjugate gradient method. Extensions to nonsymmetric and nonpositive definite systems were under investigation for the last two decades. Variational techniques were used for convergence acceleration of iterative procedures. Some of these ideas based on recent work are examined. The lectures are organized in three parts including numerical simulation of inviscid as well as viscous incompressible and compressible flows.

Hafez, M.↗
DOE OSTI2018

Lossy Data Compression Effects on Wall-bounded Turbulence: Bounds on Data Reduction

Postprocessing and storage of large data sets represent one of the main computational bottlenecks in computational fluid dynamics. We assume that the accuracy necessary for computation is higher than needed for postprocessing. Therefore, in the current work we assess thresholds for data reduction as required by the most common data analysis tools used in the study of fluid flow phenomena, specifically wall-bounded turbulence. These thresholds are imposed a priori by the user in L 2 -norm, and we assess a set of parameters to identify the minimum accuracy requirements. The method considered in the present work is the discrete Legendre transform (DLT), which we evaluate in the computation of turbulence statistics, spectral analysis and resilience for cases highly-sensitive to the initial conditions. Maximum acceptable compression ratios of the original data have been found to be around 97%, depending on the application purpose. Furthermore, the new method outperforms downsampling, as well as the previously explored data truncation method based on discrete Chebyshev transform (DCT).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Off-policy deep reinforcement learning with automatic entropy adjustment for adaptive online grid emergency control

Electric overloading conditions and contingencies put modern power systems at risk of voltage collapse and blackouts. Load shedding is crucial to maintain voltage stability for grid emergency control. However, the rule- or model-based schemes rely on accurate dynamic system models and face considerable challenges in adapting to various operating conditions and uncertain event occurrences. Here, to address these issues, this paper proposes a novel deep reinforcement learning (DRL)-based voltage stability control algorithm with automatic entropy adjustment (AEA) for grid emergency control. Various dynamic network components for complex system operations are modeled to construct the DRL environment. An off-policy soft actor-critic architecture is developed to maximize the expected reward and policy entropy simultaneously. The AEA mechanism is proposed to facilitate the policy maximum entropy procedure, and the proposed method can automatically provide effective discrete and continuous actions against various fault scenarios. Our approach accomplishes high sampling efficiency, scalability, and auto-adaptivity of the control policies under high uncertainties. Comparative studies with the existing DRL-based control methods in IEEE benchmarks indicate salient performance improvement of the proposed method for dynamic system emergency control.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Weak-form inference for hybrid dynamical systems in ecology

Species subject to predation and environmental threats commonly exhibit variable periods of population boom and bust over long timescales. Understanding and predicting such behaviour, especially given the inherent heterogeneity and stochasticity of exogenous driving factors over short timescales, is an ongoing challenge. A modelling paradigm gaining popularity in the ecological sciences for such multi-scale effects is to couple short-term continuous dynamics to long-term discrete updates. We develop a data-driven method utilizing weak-form equation learning to extract such hybrid governing equations for population dynamics and to estimate the requisite parameters using sparse intermittent measurements of the discrete and continuous variables. The method produces a set of short-term continuous dynamical system equations parametrized by long-term variables, and long-term discrete equations parametrized by short-term variables, allowing direct assessment of interdependencies between the two timescales. We demonstrate the utility of the method on a variety of ecological scenarios and provide extensive tests using models previously derived for epizootics experienced by the North American spongy moth ( Lymantria dispar dispar ).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Scaling methods for accelerating kinetic Monte Carlo simulations of chemical reaction networks

Various kinetic Monte Carlo algorithms become inefficient when some of the population sizes in a system are large, which gives rise to a large number of reaction events per unit time. In this work, we present a new acceleration algorithm based on adaptive and heterogeneous scaling of reaction rates and stoichiometric coefficients. The algorithm is conceptually related to the commonly used idea of accelerating a stochastic simulation by considering a subvolume λΩ (0 < λ < 1) within a system of interest, which reduces the number of reaction events per unit time occurring in a simulation by a factor 1/λ at the cost of greater error in unbiased estimates of first moments and biased overestimates of second moments. Our new approach offers two unique benefits. First, scaling is adaptive and heterogeneous, which eliminates the pitfall of overaggressive scaling. Second, there is no need for an a priori classification of populations as discrete or continuous (as in a hybrid method), which is problematic when discreteness of a chemical species changes during a simulation. The method requires specification of only a single algorithmic parameter, N c , a global critical population size above which populations are effectively scaled down to increase simulation efficiency. The method, which we term partial scaling, is implemented in the open-source BioNetGen software package. We demonstrate that partial scaling can significantly accelerate simulations without significant loss of accuracy for several published models of biological systems. Finally, these models characterize activation of the mitogen-activated protein kinase ERK, prion protein aggregation, and T-cell receptor signaling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

2D/1D approximations to the 3D neutron transport equation. I: Theory

A new class of '2D/1D' approximations is proposed for the 3D linear Boltzmann equation. These approximate equations preserve the exact transport physics in the radial directions x and y and diffusion physics in the axial direction z. Thus, the 2D/1D equations are more accurate approximations of the 3D Boltzmann equation than the conventional 3D diffusion equation. The 2D/1D equations can be systematically discretized, to yield accurate simulation methods for 3D reactor core problems. The resulting solutions will be more accurate than 3D diffusion solutions, and less expensive to generate than standard 3D transport solutions. In this paper, we (i) show that the simplest 2D/1D equation has certain desirable properties, (ii) systematically discretize this equation, and (iii) derive a stable iteration scheme for solving the discrete system of equations. In a companion paper [1], we give numerical results that confirm the theoretical predictions of accuracy and iterative stability. (authors)

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Automatic equalization using the discrete frequency domain.

A new mean-square-error automatic equalizer for synchronous data transmission is developed. It utilizes Rosen's gradient-projection method to optimize parameters in the discrete frequency domain. The algorithm converges (in the mean) for any channel even in the presence of noise. It is shown that for the channels considered, convergence is faster (in a bounded sense) than for comparable time-domain equalizers.

Walzman, T.↗
NASA NTRS1996

Multigrid and Krylov Subspace Methods for Transport Equations: Absorption Case

In this paper we look at Krylov subspace methods for solving the transport equations in a slab geometry. The spatial discretization scheme used is a finite element method called Modified Linear Discontinuous scheme (MLD). We investigate the convergence rates for a number of Krylov subspace methods for this problem and compare with the results of a spatial multigrid scheme.

Oliveira, S.↗
DOE OSTI2018

Crank–Nicolson WSGI difference scheme with finite element method for multi-dimensional time-fractional wave problem

In this article, a second-order Crank–Nicolson weighted and shifted Grünwald integral (WSGI) time-discrete scheme combined with finite element method is studied for finding the numerical solution of the multi-dimensional time-fractional wave equation. The time-fractional wave equation with Caputo-fractional derivative is transformed into the time-fractional integral equation by integral technique, then the second-order Crank–Nicolson finite element scheme with a time second-order WSGI discrete approximation for fractional integral is formulated. The analysis of stability is made, then a priori error estimate is given by making use of the conversion technique between the WSGI formula and fractional integral. At the end of the article, some numerical examples covering two two-dimensional cases with rectangular element and triangular element and a three-dimensional case with tetrahedral element are shown to test and verify our theoretical results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

High-performance high-resolution semi-Lagrangian tracer transport on a sphere

Current climate models have a limited ability to increase spatial resolution because numerical stability requires the time step to decrease. We describe a semi-Lagrangian method for tracer transport that is stable for arbitrary Courant numbers, and we test a parallel implementation discretized on the cubed sphere. The method includes a fixer that conserves mass and constrains tracers to a physical range of values. The method shows third-order convergence and maintains nonlinear tracer correlations to second order. It shows optimal accuracy at Courant numbers of 10-20, more than an order of magnitude higher than explicit methods. We present parallel performance in terms of strong scaling, weak scaling, and spatial scaling (where the time step stays constant while the resolution increases). For a 0.2° test with 100 tracers, the implementation scales efficiently to 10,000 MPI tasks.

Computer Science↗
NASA NTRS1980

Steady, Oscillatory, and Unsteady Subsonic and Supersonic Aerodynamics, production version (SOUSSA-P 1.1). Volume 1: Theoretical manual

Recent developments of the Green's function method and the computer program SOUSSA (Steady, Oscillatory, and Unsteady Subsonic and Supersonic Aerodynamics) are reviewed and summarized. Applying the Green's function method to the fully unsteady (transient) potential equation yields an integro-differential-delay equation. With spatial discretization by the finite-element method, this equation is approximated by a set of differential-delay equations in time. Time solution by Laplace transform yields a matrix relating the velocity potential to the normal wash. Premultiplying and postmultiplying by the matrices relating generalized forces to the potential and the normal wash to the generalized coordinates one obtains the matrix of the generalized aerodynamic forces. The frequency and mode-shape dependence of this matrix makes the program SOUSSA useful for multiple frequency and repeated mode-shape evaluations.

Morino, L.↗
DOE OSTI2017

A compatible high-order meshless method for the Stokes equations with applications to suspension flows

A stable numerical solution of the steady Stokes problem requires compatibility between the choice of velocity and pressure approximation that has traditionally proven problematic for meshless methods. Here in this work, we present a discretization that couples a staggered scheme for pressure approximation with a divergence-free velocity reconstruction to obtain an adaptive, high-order, finite difference-like discretization that can be efficiently solved with conventional algebraic multigrid techniques. We use analytic benchmarks to demonstrate equal-order convergence for both velocity and pressure when solving problems with curvilinear geometries. In order to study problems in dense suspensions, we couple the solution for the flow to the equations of motion for freely suspended particles in an implicit monolithic scheme. The combination of high-order accuracy with fully-implicit schemes allows the accurate resolution of stiff lubrication forces directly from the solution of the Stokes problem without the need to introduce sub-grid lubrication models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Newton-Krylov Method in Applications of Solving Two-phase Problems using Drift Flux Model

In this paper, Jacobian-free Newton-Krylov (JFNK) method is investigated in an application to implicitly solve two-phase flow problems using four-equation drift flux model. The closure models include the EPRI drift flux correlations and additional constitutive models to determine flow regimes, wall boiling and interfacial heat/mass transfer, two-phase flow wall friction, etc. Different from many traditional computer codes, fully implicit methods are used for the time integration. The resulted nonlinear discretized equation system is solved using the JFNK method. Expensive and error prone derivation and implementation of the analytical Jacobian matrix are avoided. Numerical results are successfully validated using existing experimental data on flow boiling under forced convection conditions in both pipe and rod bundle geometries.

42 ENGINEERING↗
NASA NTRSDate not supplied

Recent Advances in Discrete Crack Modeling Applied to Laminated Composites with Emphasis on: Floating Node Method, VCCT and Cohesive Zone Modeling

The present talk will provide an overview of the work performed during the Advanced Composites Project (ACP) on the development, and verification and validation of the Floating Node Method (FNM) as well as the Virtual Crack Closure Technique (VCCT) and cohesive zone modeling (CZM). The FNM is a finite element-based technique to represent crack networks. The complex nature of matrix crack-delamination interactions observed in unidirectional (UD) tape laminates suggests that a methodology such as the FNM method may be required to be able to accurately simulate damage progression in these laminates. Simulating crack onset and growth within the context of the FNM relies on techniques such as VCCT and CZM. The talk is organized to provide, via select examples, an overview of the breadth of the Verification & Validation (V&V) exercises performed during the ACP, and how these challenged the state-of-the art and guided further developments in discrete crack modeling, while helping to establish confidence in the progress made and map the challenges ahead. The performance of the VCCT and CZM individually, and in combination with the FNM can be assessed through verification exercises. These exercises typically consist of a comparison of simulation results to known numerical or analytical solutions. Verification is key to identify implementation issues and limitations that, otherwise, may remain undetected and cloud any subsequent validation efforts. Indeed, a subset of these numerical exercises led to further developments of the VCCT and the FNM method as will be illustrated. Before embarking on the subsequent validation of the framework, it is critical to have adequate characterization data. However, the testing campaign conducted revealed material responses that challenged the state-of-the-art and required further developments. The developments in CZM technology associated with the modeling of the responses of hybrid interfaces (fabric/UD) will be given as an example. Finally, the talk will conclude with a summary of the validation exercises performed under quasi-static and fatigue loadings, highlighting some of the key achievements, outstanding challenges and lessons learned.

finite elements↗