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NASA NTRS1991

Computational results for 2-D and 3-D ramp flows with an upwind Navier-Stokes solver

An implicit, finite-difference, upwind, full Navier-Stokes solver was applied to supersonic/hypersonic flows over two-dimensional ramps and three-dimensional obstacle. Some of the computed results are presented. The numerical scheme used in the study is an implicit, spatially second order accurate, upwind, LU-ADI scheme based on Roe's approximate Reimann solver with MUSCL differencing of Van Leer. An algebraic grid generation scheme based on generalized interpolation scheme was used in generating the grids for the various 2-D and 3-D problems.

Venkatapathy, Ethiraj↗

DOE OSTI2013

Higher-order compositional modeling of three-phase flow in 3D fractured porous media based on cross-flow equilibrium

Numerical simulation of multiphase compositional flow in fractured porous media, when all the species can transfer between the phases, is a real challenge. Despite the broad applications in hydrocarbon reservoir engineering and hydrology, a compositional numerical simulator for three-phase flow in fractured media has not appeared in the literature, to the best of our knowledge. In this work, we present a three-phase fully compositional simulator for fractured media, based on higher-order finite element methods. To achieve computational efficiency, we invoke the cross-flow equilibrium (CFE) concept between discrete fractures and a small neighborhood in the matrix blocks. We adopt the mixed hybrid finite element (MHFE) method to approximate convective Darcy fluxes and the pressure equation. This approach is the most natural choice for flow in fractured media. The mass balance equations are discretized by the discontinuous Galerkin (DG) method, which is perhaps the most efficient approach to capture physical discontinuities in phase properties at the matrix-fracture interfaces and at phase boundaries. In this work, we account for gravity and Fickian diffusion. The modeling of capillary effects is discussed in a separate paper. We present the mathematical framework, using the implicit-pressure-explicit-composition (IMPEC) scheme, which facilitates rigorous thermodynamic stability analyses and the computation of phase behavior effects to account for transfer of species between the phases. A deceptively simple CFL condition is implemented to improve numerical stability and accuracy. We provide six numerical examples at both small and larger scales and in two and three dimensions, to demonstrate powerful features of the formulation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Physics-informed neural networks: A deep learning framework for solving forward and inverse problems involving nonlinear partial differential equations

Hejre, we introduce physics-informed neural networks – neural networks that are trained to solve supervised learning tasks while respecting any given laws of physics described by general nonlinear partial differential equations. In this work, we present our developments in the context of solving two main classes of problems: data-driven solution and data-driven discovery of partial differential equations. Depending on the nature and arrangement of the available data, we devise two distinct types of algorithms, namely continuous time and discrete time models. The first type of models forms a new family of data-efficient spatio-temporal function approximators, while the latter type allows the use of arbitrarily accurate implicit Runge–Kutta time stepping schemes with unlimited number of stages. Moreover, the effectiveness of the proposed framework is demonstrated through a collection of classical problems in fluids, quantum mechanics, reaction–diffusion systems, and the propagation of nonlinear shallow-water waves.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation, because of the fast oscillation of electron wave functions, which significantly limits its range of applicability for the study of ultrafast dynamics. In this paper, we demonstrate that such oscillation can be considerably reduced by optimizing the gauge choice using the parallel transport formalism. RT-TDDFT calculations can thus be significantly accelerated using a combination of the parallel transport gauge and implicit integrators, and the resulting scheme can be used to accelerate any electronic structure software that uses a Schrödinger representation. Here, using absorption spectrum, ultrashort laser pulse, and Ehrenfest dynamics calculations for example, we show that the new method can utilize a time step that is on the order of 10–100 attoseconds using a planewave basis set. Thanks to the significant increase of the size of the time step, we also demonstrate that the new method is more than 10 times faster, in terms of the wall clock time, when compared to the standard explicit fourth-order Runge–Kutta time integrator for silicon systems ranging from 32 to 1024 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Breather-like penetration of ultrashort linearly polarized laser into over-dense plasmas

The penetration of an ultrashort laser pulse into an overdense plasma in the relativistic transparency regime is reexamined. The interaction is governed by the Maxwell and relativistic hydrodynamic equations and investigated using a fully implicit energy-conserving numerical scheme. It is found that for a circularly polarized laser, the penetrated pulse has the expected soliton structure. However, for a linearly polarized laser, the penetrated light exhibits a breather structure, and energy exchange between it and the plasma is at twice the laser frequency.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2013

Dynamics of ultra-intense circularly polarized solitons under inhomogeneous plasmas

The dynamics of the ultra-intense circularly polarized solitons under inhomogeneous plasmas are examined. The interaction is modeled by the Maxwell and relativistic hydrodynamic equations and is solved with fully implicit energy-conserving numerical scheme. The soliton is self-consistently generated by the interaction between laser and plasma on the vacuum-plasma interface, and the generation mechanism is well confirmed by two dimensional particle-in-cell simulation. It is shown that a propagating weak soliton can be decreased and reflected by increasing plasma background, which is consistent with the existing studies based on hypothesis of weak density response. However, it is found that ultra-intense soliton is well trapped and kept still when encountering increasing background. Probably, this founding can be applied for trapping and amplifying high-intensity laser-fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Numerical simulations of optically thick accretion onto a black hole. II. Rotating flow

In this paper, we report on recent upgrades to our general relativistic radiation magnetohydrodynamics code, Cosmos++, including the development of a new primitive inversion scheme and a hybrid implicit-explicit solver with a more general M {sub 1} closure relation for the radiation equations. The new hybrid solver helps stabilize the treatment of the radiation source terms, while the new closure allows for a much broader range of optical depths to be considered. These changes allow us to expand by orders of magnitude the range of temperatures, opacities, and mass accretion rates, and move a step closer toward our goal of performing global simulations of radiation-pressure-dominated black hole accretion disks. In this work, we test and validate the new method against an array of problems. We also demonstrate its ability to handle super-Eddington, quasi-spherical accretion. Even with just a single proof-of-principle simulation, we already see tantalizing hints of the interesting phenomenology associated with the coupling of radiation and gas in super-Eddington accretion flows.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

The Homogeneous Cooling State as a Verification Test for Kinetic Theory-Based Continuum Models of Gas–Solid Flows

Granular and multiphase (gas–solids) kinetic theory-based models have emerged a leading modeling strategy for the simulation of particle flows. Similar to the Navier–Stokes equations of single-phase flow, although substantially more complex, kinetic theory-based continuum models are typically solved with computational fluid dynamic (CFD) codes. Under the assumptions of the so-called homogeneous cooling state (HCS), the governing equations simplify to an analytical solution describing the “cooling” of fluctuating particle velocity, or granular temperature. The HCS is used here to verify the implementation of a recent multiphase kinetic theory-based model in the open source mfix code. In this work, results from the partial verification test show that the available implicit (backward) Euler time integration scheme converges to the analytical solution with the expected first-order rate. A second-order accurate backward differentiation formula (BDF) is also implemented and observed to converge at a rate consistent with its formal accuracy.

Computational fluid dynamics↗

DOE OSTI2023

MrHyDE v.1.0

SAND2024-01324O MrHyDE, which stands for Multi-resolution Hybridized Differential Equations, is a general-purpose C++ package for the solution of coupled multiphysics and multiscale systems on massively parallel computing systems. MrHyDE is designed to enable moving beyond forward simulation for multiscale applications which includes optimization, control, uncertainty quantification, and stochastic inversion. The framework provides interfaces to several packages within the Trilinos framework and leverages automatic differentiation to enable adjoint capabilities for large-scale, gradient-based optimization. MrHyDE provides automated multiscale capabilities through a subgrid model interface and multiscale Dirichlet-to-Neumann maps. For extreme-scale applications, MrHyDE provides in situ data-compression algorithms to reduce memory requirements while maintaining performance. MrHyDE is a general-purpose, computational framework for the solution of multiscale and multiphysics applications. It uses a combination of structure-preserving, physics-compatible discretizations, fully implicit methods, multi-resolution schemes, or fully explicit methods. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗

DOE OSTI2025

ORMATEX

The Oak Ridge Matrix Exponential (ORMATEX) software library contains methods to compute the matrix exponential and the action of the matrix exponential on a vector. Additionally, this package contains the related methods for the phi-functions which commonly appear in a wide class of exponential time integration methods. Krylov methods are provided to evaluate the matrix exponential-vector and phi-vector products for cases where the matrix is large and sparse. Utilizing these methods, ORMATEX implements performant exponential integrators for large systems of coupled ordinary differential equations (ODEs). The exponential time integration routines in ORMATEX are particularly suitable to large, stiff systems of equations. These routines may be utilized as a competitive alternative to classical implicit and explicit time integration schemes for certain classes of differential equations where the problem stiffness can be predominately explained by the linear terms.

Gurecky, William [Oak Ridge National Laboratory (O↗

NASA NTRS1976

Second-order closure analysis of turbulent reacting flows

A reacting shear layer program for a complete second-order closure of turbulent reacting flows is developed. The program uses a typical eddy box model and many of the fluid mechanical turbulence models developed in earlier studies. The computer program actually solves a total of 30 equations, where the numerical integration of the equations is performed by a forward-time-centered space quasi-implicit upwind finite-difference scheme. Results for nonreacting and simple isothermal reacting flows are presented along with preliminary results for propane-air flames. It is shown that the program predictions for simple nonreacting flows are in good agreement with available data. The calculations for isothermal reacting flows demonstrate the importance of including a mixedness correlation in finite rate chemistry calculations, where significant errors in the flowfield properties can result from neglect of the interaction between turbulence and the chemistry. Results for propane-air diffusion flames further support this conclusion.

Varma, A. K.↗

NASA NTRS1978

A procedure for calculating laminar, transitional and/or turbulent three-dimensional boundary layers including surface curvature effects about arbitrary blunt-nosed bodies

The governing equations for laminar, transitional and/or turbulent, incompressible, three-dimensional boundary layers are solved numerically. The equations are developed in terms of an orthogonal surface coordinate system and include surface curvature effects. The coordinates are generated numerically, while the inviscid flow is obtained from a general potential flow procedure. The only restrictions on body geometry are that it possess a blunt nose and a plane of symmetry. The boundary-layer equations, after being transformed into similarity type variables, are solved using the implicit finite-difference Krause scheme. Various test cases are presented to establish the accuracy of the resulting computer program.

Dwoyer, D. L.↗

NASA NTRS1979

Flux vector splitting of the inviscid equations with application to finite difference methods

The conservation-law form of the inviscid gasdynamic equations has the remarkable property that the nonlinear flux vectors are homogeneous functions of degree one. This property readily permits the splitting of flux vectors into subvectors by similarity transformations so that each subvector has associated with it a specified eigenvalue spectrum. As a consequence of flux vector splitting, new explicit and implicit dissipative finite-difference schemes are developed for first-order hyperbolic systems of equations. Appropriate one-sided spatial differences for each split flux vector are used throughout the computational field even if the flow is locally subsonic. The results of some preliminary numerical computations are included.

Steger, J. L.↗

NASA NTRS1979

Boundary conditions for implicit solutions to the compressible Navier-Stokes equations in finite computational domains

The admissible boundary conditions for the unsteady Navier-Stokes equations are insufficient to determine completely the flow variables at grid points on the boundaries of a finite computational domain. A general method is presented in which the boundary conditions are supplemented by conservatively differenced forms of the flow equations. For implicit algorithms, the method provides a fully implicit coupling between boundary and interior points. Implicit boundary-point computation schemes are given for most types of flow boundary encountered in internal and external flow problems. Convergence to steady state is generally faster than with locally explicit boundary-point schemes.

Thomas, P. D.↗

NASA NTRS1981

Flux vector splitting of the inviscid gasdynamic equations with application to finite-difference methods

Steger, J. L.↗

NASA NTRS1982

Numerical model of a two-dimensional, non-plane transient magnetohydrodynamic flow

The equations describing two-dimensional three-component magnetohydrodynamic (MHD) transient flows are formulated for a system of spherical coordinates. With the numerical code based on Implicit Continuous Fluid Eulerian (ICE) scheme, MHD flows resulting from a sudden energy release in a stratified medium are examined. Because of the inclusion of out-of-plane components of velocity and magnetic fields, MHD transverse waves are observed in addition to fast, slow and entropy waves. Numerical results for compressible MHD shocks are found in satisfactory agreement with the theoretical predictions.

Han, S. M.↗

NASA NTRS1982

Numerical experimentation on spherically symmetric one-dimensional magnetohydrodynamic /MHD/ wave propagation

Radial propagation of one-dimensional magnetohydrodynamic (MHD) waves are analyzed numerically on the basis of the Implicit-Continuous-Fluid-Eulerian (ICE) scheme. Accuracy of the numerical method and other properties are tested through the study of MHD wave propagation. The three different modes of MHD waves (i.e., fast-, slow- and Alfven (transverse) mode) are generated by applying physically consistent boundary perturbations derived from MHD compatibility relations. It is shown that the resulting flow following these waves depend upon the relative configurations of the initial magnetic field and boundary perturbations.

Han, S. M.↗

NASA NTRS1982

A natural conservative flux difference splitting for the hyperbolic systems of gasdynamics

Gasdynamic hyperbolic systems are treated by a novel conservative flux difference splitting upwind method which is applicable to explicit or implicit and iterative or direct schemes, for marching in time or space with the Euler or compressible Navier-Stokes equations. The method is able to capture sharp shocks correctly by maintaining global conservation. The embedded characteristics formulation is cast in the volumetric internal energy primitive variable, which is effective for real as well as perfect gases. Higher order upwind formulae are constructed from the distribution of pieces of the simple internal flux difference splitting, and the method reverts to first order at the appropriate points in order not to violate the domain of dependence by differencing across discontinuities. At insignificant computational overhead, switching is done by simple algebraic extensions of the truth functions that determine upwind direction for the first order scheme.

Lombard, C. K.↗