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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Euler solutions to nonlinear acoustics of non-lifting hovering rotor blades

For the first time a computational fluid dynamics (CFD) method is used to calculate directly the high-speed impulsive (HSI) noise of a non-lifting hovering rotor blade out to a distance of over three rotor radii. In order to accurately propagate the acoustic wave in a stable and efficient manner, an implicit upwind-biased Euler method is solved on a grid with points clustered along the line of propagation. A detailed validation of the code is performed for a rectangular rotor blade at tip Mach numbers ranging from 0.88 to 0.92. The agreement with experiment is excellent at both the sonic cylinder and at 2.18 rotor radii. The agreement at 3.09 rotor radii is still very good, showing improvements over the results from the best previous method. Grid sensitivity studies indicate that with special attention to the location of the boundaries a grid with approximately 60,000 points is adequate. This results in a computational time of approximately 40 minutes on a Cray-XMP. The practicality of the method to calculate HSI noise is demonstrated by expanding the scope of the investigation to examine the rectangular blade as well as a highly swept and tapered blade over a tip Mach number range of 0.80 to 0.95. Comparisons with experimental data are excellent and the advantages of planform modifications are clearly evident. New insight is gained into the mechanisms of nonlinear propagation and the minimum distance at which a valid comparison of different rotors can be made: approximately two rotor radii from the center of rotation.

Baeder, J. D.↗
NASA NTRS1991

Euler solutions to nonlinear acoustics of non-lifting rotor blades

For the first time a computational fluid dynamics (CFD) method is used to calculate directly the high-speed impulsive (HSI) noise of a non-lifting hovering rotor blade out to a distance of over three rotor radii. In order to accurately propagate the acoustic wave in a stable and efficient manner, an implicit upwind-biased Euler method is solved on a grid with points clustered along the line of propagation. A detailed validation of the code is performed for a rectangular rotor blade at tip Mach numbers ranging from 0.88 to 0.92. The agreement with experiment is excellent at both the sonic cylinder and at 2.18 rotor radii. The agreement at 3.09 rotor radii is still very good, showing improvements over the results from the best previous method. Grid sensitivity studies indicate that with special attention to the location of the boundaries a grid with approximately 60,000 points is adequate. This results in a computational time of approximately 40 minutes on a Cray-XMP. The practicality of the method to calculate HSI noise is demonstrated by expanding the scope of the investigation to examine the rectangular blade as well as a highly swept and tapered blade over a tip Mach number range of 0.80 to 0.95. Comparisons with experimental data are excellent and the advantages of planform modifications are clearly evident. New insight is gained into the mechanisms of nonlinear propagation and the minimum distance at which a valid comparison of different rotors can be made: approximately two rotor radii from the center of rotation.

Baeder, J. D.↗
DOE OSTI2022

Conservative DG method for the micro-macro decomposition of the Vlasov–Poisson–Lenard–Bernstein model

The micro-macro (mM) decomposition approach is considered for the numerical solution of the Vlasov– Poisson–Lenard–Bernstein (VPLB) system, which is relevant for plasma physics applications. In the mM approach, the kinetic distribution function is decomposed as $f$ = $\mathscr{E}$[$ρ_f$] + g , where $\mathscr{E}$ is a local equilibrium distribution, depending on the macroscopic moments $ρ_f$ = $∫_{\mathbb{R}}$ $efdv$ = $\langle$$ef$$\rangle$$_{\mathbb{R}}$, where e = (1, $v$, $\frac{1}{2}$ $v^2$) T , and $g$, the microscopic distribution, is defined such that $\langle$$eg$$\rangle$$_{\mathbb{R}}$ = 0. We aim to design numerical methods for the mM decomposition of the VPLB system, which consists of coupled equations for $ρ_f$ and $g$. To this end, we use the discontinuous Galerkin (DG) method for phase-space discretization, and implicit-explicit (IMEX) time integration, where the phase-space advection terms are integrated explicitly and the collision operator is integrated implicitly. We give special consideration to ensure that the resulting mM method maintains the $\langle$$eg$$\rangle$$_{\mathbb{R}}$ = 0 constraint, which may be necessary for obtaining (i) satisfactory results in the collision dominated regime with coarse velocity resolution, and (ii) unambiguous conservation properties. The constraint-preserving property is achieved through a consistent discretization of the equations governing the micro and macro components. Here, we present numerical results that demonstrate the performance of the mM method. The mM method is also compared against a corresponding DG-IMEX method solving directly for $f$.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Prediction of p K a s of Late Transition‐Metal Hydrides via a QM/QM Approach

Three implicit solvation models, the conductor‐like polarizable continuum model (C‐PCM), the conductor‐like screening model (COSMO), and universal implicit solvent model (SMD), combined with a hybrid two layer QM/QM approach (ONIOM), were utilized to calculate the p K a values, using a direct thermodynamic scheme, of a set of Group 10 transition metal (TM) hydrides in acetonitrile. To obtain the optimal combination of quantum methods for ONIOM calculations with implicit solvation models, the influence of factors, such as the choice of density functional and basis set, the atomic radii used to build a cavity in the solvent, and the size of the model system in an ONIOM scheme, was examined. Additionally, the impact of Grimme's empirical dispersion correction and exact exchange was also investigated. The results were calibrated by experimental data. This investigation provides insight about effective models for the prediction of thermodynamic properties of TM‐containing complexes with bulky ligands. © 2019 Wiley Periodicals, Inc.

Patel, Prajay↗
NASA NTRS1984

Transonic flow calculations using a flux vector splitting method for the Euler equations

A study of the flux vector splitting method of Steger and Warming for the solution of the time dependent Euler equations in strong conservation law form for arbitrary two-dimensional geometries is presented. The procedure employed here differs from that of Buning and Steger in that it uses a different algorithm and employs implicit boundary conditions. Moreover, the method, as implemented here, does not contain any explicit smoothing or any adjustable parameters. Calculations were carried out for an NACA 0012 airfoil at various Mach numbers and angles of attack, and cylinders. Steady symmetric solutions were obtained for the full cylinder at a freestream Mach number of .5 without imposing a symmetry condition. In general, good agreement with other methods was obtained.

Seaford, C. M.↗
DOE OSTI2022

Time-discretization of a plasma-neutral MHD model with a semi-implicit leapfrog algorithm

The semi-implicit leapfrog time-discretization is a workhorse algorithm for initial-value MHD codes to bridge between vastly separated time scales. Inclusion of atomic interactions with neutrals breaks the functional structure of the MHD equations that exploited by the leapfrog. In this work, we address how to best integrate atomic physics into the semi-implicit leapfrog. Following the Crank-Nicolson method, one approach is to time-center the atomic interactions in the linear solver and use a Newton method to include the nonlinear contributions. Alternatively, another family of methods are based on operator-splitting the terms associated with the atomic interactions using a Strang-splitting technique. These methods naturally break equations into constituent ODE and PDE parts and preserve the structure exploited by the semi-implicit leapfrog. We study the accuracy and efficiency of these methods through a battery of 0D and 1D cases and show that a second-order-in-time Douglas-Rachford inspired coupling between the ODE and PDE advances is effective in reducing the time-discretization error to be comparable to that of Crank-Nicolson with Newton iteration of the nonlinear terms. Splitting ODE and PDE parts results in independent matrix solves for each field which reduces the computational cost considerably and provides parallelization over species relative to Crank-Nicolson.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Implicit solvent models are a computationally efficient method of representing solid/liquid interfaces prevalent in electrocatalysis, energy storage, and materials science. However, electronic structure changes induced at the metallic surface by the dielectric continuum are not fully understood. To address this, we perform DFT calculations for the Pt(111)/water interface, in order to compare Poisson–Boltzmann continuum solvation methods with ab initio molecular dynamics (AIMD) simulations of explicit solvent. We show that the implicit solvent cavity can be parametrized in terms of the electric dipole moment change at the equilibrated explicit Pt/water interface to obtain the potential of zero charge (PZC). We also compare the accuracy of aqueous enthalpies of adsorption of phenol on Pt(111) using geometry and charge density based dielectric cavitation methods. The ability to parametrize the cavity according to individual atoms, as afforded in the geometry based approach, is key to obtaining accurate enthalpy changes of adsorption under aqueous conditions. Additionally, we show that the electronic structure changes induced by explicit solvent and our proposed implicit solvent parametrization scheme yield comparable density difference profiles and d-band projected density of states. We therefore demonstrate the capability of implicit solvent approaches to capture both the energetics of adsorption processes and the main electronic effects of aqueous solvent on the metallic surface. Therefore, this work provides a scheme for computationally efficient simulations of interfacial processes for applications in areas such as heterogeneous catalysis and electrochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

URANS Application with CFL3D

This case was run using CFL3D, a multi-zone Reynolds-averaged Navier-Stokes code developed at NASA Langley [1]. It solves the thin-layer form of the Navier-Stokes equations in each of the (selected) coordinate directions. It can use 1-to-1, patched, or overset grids, and employs local time step scaling, grid sequencing, and multigrid to accelerate convergence to steady state. In time-accurate mode, CFL3D has the option to employ dual-time stepping with subiterations and multigrid, and it achieves second order temporal accuracy. CFL3D is a finite volume method. It uses third-order upwind-biased spatial differencing on the convective and pressure terms, and second-order differencing on the viscous terms; it is globally second-order spatially accurate. The flux difference-splitting (FDS) method of Roe is employed to obtain fluxes at the cell faces. It is advanced in time with an implicit three-factor approximate factorization method.

Rumsey, C. L.↗
NASA NTRS2007

RANS and URANS Application with CFL3D

This case was run using CFL3D, a multi-zone Reynolds-averaged Navier-Stokes code developed at NASA Langley [1]. It solves the thin-layer form of the Navier-Stokes equations in each of the (selected) coordinate directions. It can use 1-to-1, patched, or overset grids, and employs local time step scaling, grid sequencing, and multigrid to accelerate convergence to steady state. In time-accurate mode, CFL3D has the option to employ dual-time stepping with subiterations and multigrid, and it achieves second order temporal accuracy. CFL3D is a finite volume method. It uses third-order upwind-biased spatial differencing on the convective and pressure terms, and second-order differencing on the viscous terms; it is globally second-order spatially accurate. The flux difference-splitting (FDS) method of Roe is employed to obtain fluxes at the cell faces. It is advanced in time with an implicit three-factor approximate factorization method.

Rumsey, C. L.↗
DOE OSTI2017

Trust-region based return mapping algorithm for implicit integration of elastic-plastic constitutive models

A new method for the solution of the non-linear equations forming the core of constitutive model integration is proposed. Specifically, the trust-region method that has been developed in the numerical optimization community is successfully modified for use in implicit integration of elastic-plastic models. Although attention here is restricted to these rate-independent formulations, the proposed approach holds substantial promise for adoption with models incorporating complex physics, multiple inelastic mechanisms, and/or multiphysics. As a first step, the non-quadratic Hosford yield surface is used as a representative case to investigate computationally challenging constitutive models. The theory and implementation are presented, discussed, and compared to other common integration schemes. Multiple boundary value problems are studied and used to verify the proposed algorithm and demonstrate the capabilities of this approach over more common methodologies. Robustness and speed are then investigated and compared to existing algorithms. As a result through these efforts, it is shown that the utilization of a trust-region approach leads to superior performance versus a traditional closest-point projection Newton-Raphson method and comparable speed and robustness to a line search augmented scheme.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Stabilized FE simulation of prototype thermal-hydraulics problems with integrated adjoint-based capabilities

A critical aspect of applying modern computational solution methods to complex multiphysics systems of relevance to nuclear reactor modeling, is the assessment of the predictive capability of specific proposed mathematical models. In this respect the understanding of numerical error, the sensitivity of the solution to parameters associated with input data, boundary condition uncertainty, and mathematical models is critical. Additionally, the ability to evaluate and or approximate the model efficiently, to allow development of a reasonable level of statistical diagnostics of the mathematical model and the physical system, is of central importance. In this study we report on initial efforts to apply integrated adjoint-based computational analysis and automatic differentiation tools to begin to address these issues. The study is carried out in the context of a Reynolds averaged Navier–Stokes approximation to turbulent fluid flow and heat transfer using a particular spatial discretization based on implicit fully-coupled stabilized FE methods. Initial results are presented that show the promise of these computational techniques in the context of nuclear reactor relevant prototype thermal-hydraulics problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Multigrid calculation of three-dimensional turbomachinery flows

Research was performed in the general area of computational aerodynamics, with particular emphasis on the development of efficient techniques for the solution of the Euler and Navier-Stokes equations for transonic flows through the complex blade passages associated with turbomachines. In particular, multigrid methods were developed, using both explicit and implicit time-stepping schemes as smoothing algorithms. The specific accomplishments of the research have included: (1) the development of an explicit multigrid method to solve the Euler equations for three-dimensional turbomachinery flows based upon the multigrid implementation of Jameson's explicit Runge-Kutta scheme (Jameson 1983); (2) the development of an implicit multigrid scheme for the three-dimensional Euler equations based upon lower-upper factorization; (3) the development of a multigrid scheme using a diagonalized alternating direction implicit (ADI) algorithm; (4) the extension of the diagonalized ADI multigrid method to solve the Euler equations of inviscid flow for three-dimensional turbomachinery flows; and also (5) the extension of the diagonalized ADI multigrid scheme to solve the Reynolds-averaged Navier-Stokes equations for two-dimensional turbomachinery flows.

Caughey, David A.↗
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↗
NASA NTRS1988

Accurate solutions, parameter studies and comparisons for the Euler and potential flow equations

Parameter studies are conducted using the Euler and potential flow equation models for steady and unsteady flows in both two and three dimensions. The Euler code is an implicit, upwind, finite volume code which uses the Van Leer method of flux vector splitting which has been recently extended for use on dynamic meshes and maintain all the properties of the original splitting. The potential flow code is an implicit, finite difference method for solving the transonic small disturbance equations and incorporates both entropy and vorticity corrections into the solution procedures thereby extending its applicability into regimes where shock strength normally precludes its use. Parameter studies resulting in benchmark type calculations include the effects of spatial and temporal refinement, spatial order of accuracy, far field boundary conditions for steady flow, frequency of oscillation, and the use of subiterations at each time step to reduce linearization and factorization errors. Comparisons between Euler and potential flow results are made, as well as with experimental data where available.

Anderson, W. Kyle↗
NASA NTRS1988

Accurate solutions, parameter studies and comparisons for the Euler and potential flow equations

Parameter studies are conducted using the Euler and potential flow equation models for unsteady and steady flows in both two and three dimensions. The Euler code is an implicit, upwind, finite volume code which uses the Van Leer method of flux-vector-splitting which has been recently extended for use on dynamic meshes and maintain all the properties of the original splitting. The potential flow code is an implicit, finite difference method for solving the transonic small disturbance equations and incorporates both entropy and vorticity corrections into the solution procedures thereby extending its applicability into regimes where shock strength normally precludes its use. Parameter studies resulting in benchmark type calculations include the effects of spatial and temporal refinement, spatial order of accuracy, far field boundary conditions for steady flow, frequency of oscillation, and the use of subiterations at each time step to reduce linearization and factorization errors. Comparisons between Euler and potential flows results are made as well as with experimental data where available.

Anderson, W. Kyle↗
NASA NTRS1993

Multigrid properties of upwind-biased data reconstructions

The multigrid properties of two data reconstruction methods used for achieving second-order spatial accuracy when solving the two-dimensional Euler equations are examined. The data reconstruction methods are used with an implicit upwind algorithm which uses linearized backward-Euler time-differencing. The solution of the resulting linear system is performed by an iterative procedure. In the present study only regular quadrilateral grids are considered, so a red-black Gauss-Seidel iteration is used. Although the Jacobian is approximated by first-order upwind extrapolation, two alternative data reconstruction techniques for the flux integral that yield higher-order spatial accuracy at steady state are examined. The first method, probably most popular for structured quadrilateral grids, is based on estimating the cell gradients using one-dimensional reconstruction along curvilinear coordinates. The second method is based on Green's theorem. Analysis and numerical results for the two dimensional Euler equations show that data reconstruction based on Green's theorem has superior multigrid properties as compared to the one-dimensional data reconstruction method.

Warren, Gary P.↗
DOE OSTI2021

A novel implicit hybrid machine learning model and its application for reinforcement learning

A novel methodology to develop implicit hybrid models is presented. PyTorch is used to integrate physics-based equations with machine learning models. Automatic differentiation of the hybrid model is leveraged to solve the implicit equations. Iterative solving enables gradient based updates to the machine learning model. The novel methodology is compared to an explicit hybrid approach on a continuously stirred tank reactor (CSTR). The novel method results in a lower modelling error. Both hybrid models effectively train with noisy data. To test the implicit hybrid model, it is employed as a reinforcement learning (RL) training model. The RL algorithm trained on the hybrid model outperforms real time optimization of the CSTR and performs nearly as well as RL trained directly on the CSTR and a traditional gradient based approach. Training RL directly on the CSTR requires over 60,000 system interactions compared to 6000 historical data points for hybrid model development.

42 ENGINEERING↗