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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Performance of explicit and IMEX MRI multirate methods on complex reactive flow problems within modern parallel adaptive structured grid frameworks

Large-scale multiphysics simulations are computationally challenging due to the coupling of multiple processes with widely disparate time scales. The advent of exascale computing systems exacerbates these challenges since these systems enable ever-increasing size and complexity. In recent years, there has been renewed interest in developing multirate methods as a means to handle the large range of time scales, as these methods may afford greater accuracy and efficiency than more traditional approaches of using implicit-explicit (IMEX) and low-order operator splitting schemes. However, to date there have been few performance studies that compare different classes of multirate integrators on complex application problems. In this work, we study the performance of several newly developed multirate infinitesimal (MRI) methods, implemented in the SUNDIALS solver package, on two reacting flow model problems built on structured mesh frameworks. The first model revisits prior work on a compressible reacting flow problem with complex chemistry that is implemented using BoxLib but where we now include comparisons between a new explicit MRI scheme with the multirate spectral deferred correction (SDC) methods in the original paper. The second problem uses the same complex chemistry as the first problem, combined with a simplified flow model, but runs at a large spatial scale where explicit methods become infeasible due to stability constraints. Two recently developed IMEX MRI multirate methods are tested. These methods rely on advanced features of the AMReX framework on which the model is built, such as multilevel grids and multilevel preconditioners. The results from these two problems show that MRI multirate methods can offer significant performance benefits on complex multiphysics application problems and that these methods may be combined with advanced spatial discretization to compound the advantages of both.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A pseudospectral implicit particle-in-cell method with exact energy and charge conservation

The standard particle-in-cell (PIC) method employs explicit finite-difference (FD) methods (e.g. the leap-frog scheme) for both spatial and temporal integrations. Here, we employ a pseudospectral method for solving the Poisson equation and a fully implicit time integration to achieve exact energy conservation. The advantage of a pseudospectral field solver is its spectral accuracy in solving field solutions. Earlier studies of implicit time integration of PIC FD equations can enforce exact energy exchange between field and particles, resulting in exact energy-conserving schemes. Here, we prove that the exact energy conservation property can be carried over to the pseudospectral scheme. Simultaneously, we provide a solution to ensure a pseudospectral charge continuity equation. We demonstrate the new scheme in a 2D electrostatic PIC code. In conclusion, theoretical results are confirmed via numerical examples.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

DG-IMEX Stochastic Galerkin Schemes for Linear Transport Equation with Random Inputs and Diffusive Scalings

In this paper, we consider the linear transport equation under diffusive scaling and with random inputs. The method is based on the generalized polynomial chaos approach in the stochastic Galerkin framework. Several theoretical aspects will be addressed. Additionally, a uniform numerical stability with respect to the Knudsen number ϵ, and a uniform in ϵ error estimate is given. For temporal and spatial discretizations, we apply the implicit–explicit scheme under the micro–macro decomposition framework and the discontinuous Galerkin method, as proposed in Jang et al. (SIAM J Numer Anal 52:2048–2072, 2014) for deterministic problem. Lastly, we provide a rigorous proof of the stochastic asymptotic-preserving (sAP) property. Extensive numerical experiments that validate the accuracy and sAP of the method are conducted.

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

High Order Strong Stability Preserving MultiDerivative Implicit and IMEX Runge--Kutta Methods with Asymptotic Preserving Properties

In this article we present a class of high order unconditionally strong stability preserving (SSP) implicit two-derivative Runge--Kutta schemes and SSP implicit-explicit (IMEX) multi-derivative Runge--Kutta schemes where the time-step restriction is independent of the stiff term. The unconditional SSP property for a method of order $p>2$ is unique among SSP methods and depends on a backward-in-time assumption on the derivative of the operator. We show that this backward derivative condition is satisfied in many relevant cases where SSP IMEX schemes are desired. We devise unconditionally SSP implicit Runge--Kutta schemes of order up to $p=4$ and IMEX Runge--Kutta schemes of order up to $p=3$. For the multiderivative IMEX schemes, we also derive and present the order conditions, which have not appeared previously. The unconditional SSP condition ensures that these methods are positivity preserving, and we present sufficient conditions under which such methods are also asymptotic preserving when applied to a range of problems, including a hyperbolic relaxation system, the Broadwell model, and the Bhatnagar--Gross--Krook kinetic equation. We present numerical results to support the theoretical results on a variety of problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A comparative study of Rosenbrock-type and implicit Runge-Kutta time integration for discontinuous Galerkin method for unsteady 3D compressible Navier-Stokes equations

A comparative study of two classes of third-order implicit time integration schemes is presented for a third-order hierarchical WENO reconstructed discontinuous Galerkin (rDG) method to solve the 3D unsteady compressible Navier-Stokes equations: — 1) the explicit first stage, single diagonally implicit Runge-Kutta (ESDIRK3) scheme, and 2) the Rosenbrock-Wanner (ROW) schemes based on the differential algebraic equations (DAEs) of Index-2. Compared with the ESDIRK3 scheme, a remarkable feature of the ROW schemes is that, they only require one approximate Jacobian matrix calculation every time step, thus considerably reducing the overall computational cost. A variety of test cases, ranging from inviscid flows to DNS of turbulent flows, are presented to assess the performance of these schemes. Here, numerical experiments demonstrate that the third-order ROW scheme for the DAEs of index-2 can not only achieve the designed formal order of temporal convergence accuracy in a benchmark test, but also require significantly less computing time than its ESDIRK3 counterpart to converge to the same level of discretization errors in all of the flow simulations in this study, indicating that the ROW methods provide an attractive alternative for the higher-order time-accurate integration of the unsteady compressible Navier-Stokes equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Multiply Reduced Oligofluorenes: Their Nature and Pairing with THF-Solvated Sodium Ions

Conjugated oligofluorenes are chemically reduced up to five charges in tetrahydrofuran solvent and confirmed with clear spectroscopic evidence. Stimulated by these experimental results, we have conducted a comprehensive computational study of the electronic structure and the solvation structure of representative oligofluorene anions with a focus on the pairing between sodium ions and these multianions. In addition, using density functional theory (DFT) methods and a solvation model of both explicit solvent molecules and implicit polarizable continuum, we first elucidate the structure of tightly solvated free sodium ions, and then explore the pairing of sodium ions either in contact with reduced oligofluorenes or as solvent-separated ion pairs. Computed time-dependent-DFT absorption spectra are compared with experiments to assign the dominant ion pairing structure for each multianion. Computed ion pair binding energies further support our assignment. Lastly, the availability of different length and reducing level of oligofluorenes enables us to investigate the effects of total charge and charge density on the binding with sodium ions, and our results suggest both factors play important roles in ion pairing for small molecules. However, as the oligofluorene size grows, its charge density determines the binding strength with the sodium ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Realizability-preserving DG-IMEX method for the two-moment model of fermion transport

Building on the framework of Zhang & Shu [1], [2], we develop a realizability-preserving method to simulate the transport of particles (fermions) through a background material using a two-moment model that evolves the angular moments of a phase space distribution function f . The two-moment model is closed using algebraic moment closures; e.g., as proposed by Cernohorsky & Bludman [3] and Banach & Larecki [4]. Variations of this model have recently been used to simulate neutrino transport in nuclear astrophysics applications, including core-collapse supernovae and compact binary mergers. We employ the discontinuous Galerkin (DG) method for spatial discretization (in part to capture the asymptotic diffusion limit of the model) combined with implicit-explicit (IMEX) time integration to stably bypass short timescales induced by frequent interactions between particles and the background. Appropriate care is taken to ensure the method preserves strict algebraic bounds on the evolved moments (particle density and flux) as dictated by Pauli's exclusion principle, which demands a bounded distribution function (i.e., f ϵ [0,1]). This realizability-preserving scheme combines a suitable CFL condition, a realizability-enforcing limiter, a closure procedure based on Fermi-Dirac statistics, and an IMEX scheme whose stages can be written as a convex combination of forward Euler steps combined with a backward Euler step. The IMEX scheme is formally only first-order accurate, but works well in the diffusion limit, and — without interactions with the background — reduces to the optimal second-order strong stability-preserving explicit Runge-Kutta scheme of Shu & Osher [5]. Numerical results demonstrate the realizability-preserving properties of the scheme. As a result, we also demonstrate that the use of algebraic moment closures not based on Fermi-Dirac statistics can lead to unphysical moments in the context of fermion transport.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A fourth-order adaptive mesh refinement algorithm for the multicomponent, reacting compressible Navier–Stokes equations

In this study, we present a fourth-order in space and time block-structured adaptive mesh refinement algorithm for the compressible multicomponent reacting Navier–Stokes equations. The algorithm uses a finite-volume approach that incorporates a fourth-order discretisation of the convective terms. The time-stepping algorithm is based on a multi-level spectral deferred corrections method that enables explicit treatment of advection and diffusion coupled with an implicit treatment of reactions. The temporal scheme is embedded in a block-structured adaptive mesh refinement algorithm that includes subcycling in time with spectral deferred correction sweeps applied on levels. Here we present the details of the multi-level scheme paying particular attention to the treatment of coarse–fine boundaries required to maintain fourth-order accuracy in time. We then demonstrate the convergence properties of the algorithm on several test cases including both non-reacting and reacting flows. Finally we present simulations of a vitiated dimethyl ether jet in 2D and a turbulent hydrogen jet in 3D, both with detailed kinetics and transport.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

A third-order implicit discontinuous Galerkin method based on a Hermite WENO reconstruction for time-accurate solution of the compressible Navier-Stokes equations

Here, a space and time third-order discontinuous Galerkin method based on a Hermite weighted essentially non-oscillatory reconstruction is presented for the unsteady compressible Euler and Navier–Stokes equations. At each time step, a lower-upper symmetric Gauss–Seidel preconditioned generalized minimal residual solver is used to solve the systems of linear equations arising from an explicit first stage, single diagonal coefficient, diagonally implicit Runge–Kutta time integration scheme. The performance of the developed method is assessed through a variety of unsteady flow problems. Numerical results indicate that this method is able to deliver the designed third-order accuracy of convergence in both space and time, while requiring remarkably less storage than the standard third-order discontinous Galerkin methods, and less computing time than the lower-order discontinous Galerkin methods to achieve the same level of temporal accuracy for computing unsteady flow problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Learning in Modal Space: Solving Time-Dependent Stochastic PDEs Using Physics-Informed Neural Networks

One of the open problems in scientific computing is the long-time integration of nonlinear stochastic partial differential equations (SPDEs), especially with arbitrary initial data. We address this problem by taking advantage of recent advances in scientific machine learning and the spectral dynamically orthogonal (DO) and borthogonal (BO) methods for representing stochastic processes. The recently introduced DO/BO methods reduce the SPDE to solving a system of deterministic PDEs and a system of stochastic ordinary differential equations. Specifically, we propose two new physics-informed neural networks (PINNs) for solving time-dependent SPDEs, namely the neural network (NN)-DO/BO methods. The proposed methods incorporate the DO/BO constraints into the loss function (along with the modal decomposition of the SPDE) with an implicit form instead of generating explicit expressions for the temporal derivatives of the DO/BO modes. Hence, the NN-DO/BO methods can overcome some of the drawbacks of the original DO/BO methods. For example, we do not need the assumption that the covariance matrix of the random coefficients is invertible as in the original DO method, and we can remove the assumption of no eigenvalue crossing as in the original BO method. Moreover, the NN-DO/BO methods can be used to solve time-dependent stochastic inverse problems with the same formulation and same computational complexity as for forward problems. Furthermore, we demonstrate the capability of the proposed methods via several numerical examples, namely: (1) A linear stochastic advection equation with deterministic initial condition: we obtain good results with the proposed methods, while the original DO/BO methods cannot be applied directly in this case. (2) Long-time integration of the stochastic Burgers' equation: we show the good performance of NN-DO/BO methods, especially the effectiveness of the NN-BO approach for such problems with many eigenvalue crossings during the whole time evolution, while the original BO method fails. (3) Nonlinear reaction diffusion equation: we consider both the forward problem and the inverse problems, including very noisy initial point values, to investigate the flexibility of the NN-DO/BO methods in handling inverse and mixed type problems. Taken together, these simulation results demonstrate that the NN-DO/BO methods can be employed to effectively quantify uncertainty propagation in a wide range of physical problems, but future work should address the efficiency issue of PINNs for forward problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Performance of asynchronous optimized Schwarz with one-sided communication

In asynchronous iterative methods on distributed-memory computers, processes update their local solutions using data from other processes without an implicit or explicit global synchronization that corresponds to advancing the global iteration counter. Here in this work, we test the asynchronous optimized Schwarz domain-decomposition iterative method using various one-sided (remote direct memory access) communication schemes with passive target completion. The results show that when one-sided communication is well-supported, the asynchronous version of optimized Schwarz can outperform the synchronous version even for perfectly balanced partitionings of the problem on a supercomputer with uniform nodes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

MASTODON: An Open-Source Software for Seismic Analysis and Risk Assessment of Critical Infrastructure

Seismic analysis and risk assessment of safety-critical infrastructure like hospitals, nuclear power plants, dams, and facilities handling radioactive materials involve computationally intensive numerical models and coupled multiphysics scenarios. They are also performed in a strict regulatory environment that requires high software quality assurance standards, and in the case of safety-related nuclear facilities, a conformance to the American Society of Mechanical Engineers Nuclear Quality Assurance (NQA-1) standard. This paper introduces the open-source finite-element software, MASTODON (Multi-hazard Analysis of Stochastic Time-Domain Phenomena), which implements state-of-the-art seismic analysis and risk assessment tools in a quality-controlled environment. MASTODON is built on MOOSE (Multi-physics Object-Oriented Simulation Environment), which is a highly parallelizable, NQA-1 conforming, coupled multiphysics, finite-element framework developed at Idaho National Laboratory. MASTODON is capable of fault rupture and source-to-site wave propagation using the domain reduction method, nonlinear site response, and soil-structure interaction analysis, implicit and explicit time integration, automated stochastic simulations, and seismic probabilistic risk assessment. When coupled with other MOOSE applications, MASTODON can also solve strongly and weakly coupled multiphysics problems. This paper presents a summary of the capabilities of MASTODON and some demonstrative examples.

42 ENGINEERING↗
DOE OSTI2014

A stabilized Runge–Kutta–Legendre method for explicit super-time-stepping of parabolic and mixed equations

Parabolic partial differential equations appear in several physical problems, including problems that have a dominant hyperbolic part coupled to a sub-dominant parabolic component. Explicit methods for their solution are easy to implement but have very restrictive time step constraints. Implicit solution methods can be unconditionally stable but have the disadvantage of being computationally costly or difficult to implement. Super-time-stepping methods for treating parabolic terms in mixed type partial differential equations occupy an intermediate position. In such methods each superstep takes “s” explicit Runge–Kutta-like time-steps to advance the parabolic terms by a time-step that is s{sup 2} times larger than a single explicit time-step. The expanded stability is usually obtained by mapping the short recursion relation of the explicit Runge–Kutta scheme to the recursion relation of some well-known, stable polynomial. Prior work has built temporally first- and second-order accurate super-time-stepping methods around the recursion relation associated with Chebyshev polynomials. Since their stability is based on the boundedness of the Chebyshev polynomials, these methods have been called RKC1 and RKC2. In this work we build temporally first- and second-order accurate super-time-stepping methods around the recursion relation associated with Legendre polynomials. We call these methods RKL1 and RKL2. The RKL1 method is first-order accurate in time; the RKL2 method is second-order accurate in time. We verify that the newly-designed RKL1 and RKL2 schemes have a very desirable monotonicity preserving property for one-dimensional problems – a solution that is monotone at the beginning of a time step retains that property at the end of that time step. It is shown that RKL1 and RKL2 methods are stable for all values of the diffusion coefficient up to the maximum value. We call this a convex monotonicity preserving property and show by examples that it is very useful in parabolic problems with variable diffusion coefficients. This includes variable coefficient parabolic equations that might give rise to skew symmetric terms. The RKC1 and RKC2 schemes do not share this convex monotonicity preserving property. One-dimensional and two-dimensional von Neumann stability analyses of RKC1, RKC2, RKL1 and RKL2 are also presented, showing that the latter two have some advantages. The paper includes several details to facilitate implementation. A detailed accuracy analysis is presented to show that the methods reach their design accuracies. A stringent set of test problems is also presented. To demonstrate the robustness and versatility of our methods, we show their successful operation on problems involving linear and non-linear heat conduction and viscosity, resistive magnetohydrodynamics, ambipolar diffusion dominated magnetohydrodynamics, level set methods and flux limited radiation diffusion. In a prior paper (Meyer, Balsara and Aslam 2012 [36]) we have also presented an extensive test-suite showing that the RKL2 method works robustly in the presence of shocks in an anisotropically conducting, magnetized plasma.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Semi-Implicit Computation of Fast Modes in a Scheme Integrating Slow Modes by a Leapfrog Method Based on a Selective Implicit Time Filter

Abstract A scheme for integration of atmospheric equations containing terms with differing time scales is developed. The method employs a filtered leapfrog scheme utilizing a fourth-order implicit time filter with one function evaluation per time step to compute slow-propagating phenomena such as advection and rotation. The terms involving fast-propagating modes are handled implicitly with an unconditionally stable method that permits application of larger time steps and faster computations compared to fully explicit treatment. Implementation using explicit and recurrent formulation is provided. Stability analysis demonstrates that the method is conditionally stable for any combination of frequencies involved in the slow and fast terms as they approach the origin. The implicit filter used in the method damps the computational modes without noticeably sacrificing the accuracy of the physical mode. TheO[(Δt 4 )] accuracy for amplitude errors achieved by the implicitly filtered leapfrog is preserved in applications where terms responsible for fast propagation are integrated with a semi-implicit method. Detailed formulation of the method for soundproof nonhydrostatic anelastic equations is provided. Procedures for implementation in global spectral shallow-water models are also given. Examples comparing numerical and analytical solutions for linear gravity waves demonstrate the accuracy of the scheme. The performance is also shown in more practical nonlinear applications, where numerical solutions accomplished by the method are evaluated against those computed from a scheme where the slow terms are handled by the third-order Runge–Kutta scheme. It demonstrates that the method is able to accurately resolve fine-scale dynamics of Kelvin–Helmholtz shear instabilities, the evolution of density current, and nonlinear drifts of twin tropical cyclones.

Meteorology & Atmospheric Sciences↗
DOE OSTI2019

A computational model for nanosecond pulse laser-plasma interactions

A multi-physics numerical model for laser-induced optical breakdown and laser-plasma interaction in a non-equilibrium gas is presented, accounting for: production of priming electrons via multi-photon ionization, energy absorption, cascade ionization, induced hydrodynamic response, and shock formation and propagation. The gas is governed by the Navier-Stokes equations, with non-equilibrium effects taken into account by means of a two-temperature model. The space-time dependence of the laser beam is modeled with a flux-tube formulation for the Radiative Transfer Equation. The flow governing equations are discretized in space using a second-order finite volume method. The semi-discrete equations are marched in time using an implicit-explicit (IMEX) dual time-stepping strategy, where diffusion and chemistry are solved implicitly, whereas convection is explicit. Application to a 20 ns long 50 mJ pulse laser-induced breakdown in quiescent O 2 shows the advantages of this temporal discretization during and just after the laser pulse, while a less-expensive symmetric Strang splitting (with implicit chemistry) is sufficient for the post-breakdown gas dynamics after ≃ 0.1 μs. The integrated model is shown to reproduce key features of corresponding experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

FELIX-2.0: New version of the finite element solver for the time dependent generator coordinate method with the Gaussian overlap approximation

The time-dependent generator coordinate method (TDGCM) is a powerful method to study the largeamplitude collective motion of quantum many-body systems such as atomic nuclei. Under the GaussianOverlap Approximation (GOA), the TDGCM leads to a local, time-dependent Schrödinger equation in amulti-dimensional collective space. In this paper, we present the version 2.0 of the code FELIX that solvesthe collective Schrödinger equation in a finite element basis. This new version features: (i) the ability tosolve a generalized TDGCM+GOA equation with a metric term in the collective Hamiltonian, (ii) supportfor new kinds of finite elements and different types of quadrature to compute the discretized Hamiltonianand overlap matrices, (iii) the possibility to leverage the spectral element scheme, (iv) an explicit Krylovapproximation of the time propagator for time integration instead of the implicit Crank–Nicolson methodimplemented in the first version, (v) an entirely redesigned workflow. We benchmark this release on ananalytic problem as well as on realistic two-dimensional calculations of the low-energy fission of240Puand256Fm. Low to moderate numerical precision calculations are most efficiently performed with simplexelements with a degree 2 polynomial basis. Higher precision calculations should instead use the spectralelement method with a degree 4 polynomial basis. We emphasize that in a realistic calculation of fissionmass distributions of240Pu, FELIX-2.0 is about 20 times faster than its previous release (within a numericalprecision of a few percents).

Regnier, D.↗
DOE OSTI2023

The Peridigm Meshfree Peridynamics Code

Abstract Peridigm is a meshfree peridynamics code written in C++ for use on large-scale parallel computers. It was originally developed at Sandia National Laboratories and is currently managed as an open-source, community driven software project. Its primary features include bond-based, state-based, and non-ordinary state-based constitutive models, bond failure laws, contact, and support for explicit and implicit time integration. To date, Peridigm has been used primarily by methods developers focused on solid mechanics and material failure. Peridigm utilizes foundational software components from Sandia’s Trilinos project and was designed for extensibility. This paper provides an overview of the solution methods implemented in Peridigm , a discussion of its software infrastructure, and demonstrates the use of Peridigm for the solution of several example problems.

97 MATHEMATICS AND COMPUTING↗