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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Toward Verification of the γ-Reθt Transition Model in OVERFLOW and FUN3D

The results of an ongoing assessment of the transition modeling capability in NASA's OVERFLOW and FUN3D programs are presented, with a focus on the Langtry-Menter γ-Reθt transition model in combination with the shear-stress transport (SST) turbulence model. While the effect of numerics and boundary conditions on the accuracy and iterative convergence of RANS solutions for fully turbulent flows has been well documented, especially in the context of canonical flow configurations, the same cannot be said for transport-equation-based transition models coupled with RANS-based turbulence models. Given the criticality of transition modeling for new aircraft design and optimization, there has been a renewed focus on the accuracy of such transition models and their inconsistent implementation across different flow solvers as seen from the AIAA and NATO-AVT workshops. In this work, we aim to establish the verification of such models via these two well established CFD codes with different numerics. The goal is to produce high-quality data, such as grids, solutions, and other auxiliary data, that may be utilized for code verification by others in the CFD community. As a first step, the work reported here is focused on the Langtry-Menter transition model as applied to two simple 2D configurations, namely the flat plate, and the NLF-0416, respectively. The paper also highlights how the boundary conditions and baseline turbulence model can affect the solutions from the SST-based Langtry-Menter transition model. A preliminary evaluation of the automatic mesh adaption capabilities of these solvers and potential benefits for flow configurations involving a mix of laminar, transitional, and fully turbulent flows is also reported.

CFD Modeling↗
DOE OSTI2019

An adaptive, multivariate partitioning algorithm for global optimization of nonconvex programs

We develop an adaptive, multivariate partitioning algorithm for solving nonconvex, Mixed-Integer Nonlinear Programs (MINLPs) with polynomial functions to global optimality. In particular, we present an iterative algorithm that exploits piecewise, convex relaxation approaches via disjunctive formulations to solve MINLPs that is different than conventional spatial branch-and-bound approaches. The algorithm partitions the domains of variables in an adaptive and non-uniform manner at every iteration to focus on productive areas of the search space. Furthermore, domain reduction techniques based on sequential, optimization-based bound-tightening and piecewise relaxation techniques, as a part of a presolve step, are integrated into the main algorithm. Finally, we demonstrate the effectiveness of the algorithm on well-known benchmark problems (including Pooling and Blending instances) from MINLPLib and compare our algorithm with state-of-the-art global optimization solvers. With our novel approach, we solve several large-scale instances, some of which are not solvable by state-of-the-art solvers. We also succeed in reducing the best known optimality gap for a hard, generalized pooling problem instance.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

Development of iterative techniques for the solution of unsteady compressible viscous flows

The development of efficient iterative solution methods for the numerical solution of two- and three-dimensional compressible Navier-Stokes equations is discussed. Iterative time marching methods have several advantages over classical multi-step explicit time marching schemes, and non-iterative implicit time marching schemes. Iterative schemes have better stability characteristics than non-iterative explicit and implicit schemes. In this work, another approach based on the classical conjugate gradient method, known as the Generalized Minimum Residual (GMRES) algorithm is investigated. The GMRES algorithm has been used in the past by a number of researchers for solving steady viscous and inviscid flow problems. Here, we investigate the suitability of this algorithm for solving the system of non-linear equations that arise in unsteady Navier-Stokes solvers at each time step.

Sankar, Lakshmi N.↗
NASA NTRS1992

Complex generalized minimal residual algorithm for iterative solution of quantum-mechanical reactive scattering equations

Complex dense matrices corresponding to the D + H2 and O + HD reactions were solved using a complex generalized minimal residual (GMRes) algorithm described by Saad and Schultz (1986) and Saad (1990). To provide a test case with a different structure, the H + H2 system was also considered. It is shown that the computational effort for solutions with the GMRes algorithm depends on the dimension of the linear system, the total energy of the scattering problem, and the accuracy criterion. In several cases with dimensions in the range 1110-5632, the GMRes algorithm outperformed the LAPACK direct solver, with speedups for the linear equation solution as large as a factor of 23.

Chatfield, David C.↗
DOE OSTI2018

Simplifications for hydronic system models in modelica

Building systems and their heating, ventilation and air conditioning flow networks, are becoming increasingly complex. Some building energy simulation tools simulate these flow networks using pressure drop equations. These flow network models typically generate coupled algebraic nonlinear systems of equations, which become increasingly more difficult to solve as their sizes increase. This leads to longer computation times and can cause the solver to fail. These problems also arise when using the equation-based modelling language Modelica and Annex 60-based libraries. This may limit the applicability of the library to relatively small problems unless problems are restructured. This paper discusses two algebraic loop types and presents an approach that decouples algebraic loops into smaller parts, or removes them completely. The approach is applied to a case study model where an algebraic loop of 86 iteration variables is decoupled into smaller parts with a maximum of five iteration variables.

42 ENGINEERING↗
DOE OSTI2018

Deterministically estimated fission source distributions for Monte Carlo k-eigenvalue problems

The standard Monte Carlo (MC) k-eigenvalue algorithm involves iteratively converging the fission source distribution using a series of potentially time-consuming inactive cycles before quantities of interest can be tallied. One strategy for reducing the computational time requirements of these inactive cycles is the Sourcerer method, in which a deterministic eigenvalue calculation is performed to obtain an improved initial guess for the fission source distribution. This method has been implemented in the Exnihilo software suite within SCALE using the SPNSPN or SNSN solvers in Denovo and the Shift MC code. The efficacy of this method is assessed with different Denovo solution parameters for a series of typical k-eigenvalue problems including small criticality benchmarks, full-core reactors, and a fuel cask. Here it is found that, in most cases, when a large number of histories per cycle are required to obtain a detailed flux distribution, the Sourcerer method can be used to reduce the computational time requirements of the inactive cycles.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1986

New integration techniques for chemical kinetic rate equations. I - Efficiency comparison

A comparison of the efficiency of several recently developed numerical techniques for solving chemical kinetic rate equations is presented. The solution procedures examined include two general-purpose codes, EPISODE and LSODE, developed as multipurpose differential equation solvers, and three specialzed codes, CHEMEQ, CREK1D, and GCKP84, developed specifically for chemical kinetics. The efficiency comparison is made by applying these codes to two practical combustion kinetics problems. Both problems describe adiabatic, constant-pressure, gas-phase chemical reactions and include all three combustion regimes: induction, heat release, and equilibration. The comparison shows that LSODE is the fastest routine currently available for solving chemical kinetic rate equations. An important finding is that an iterative solution of the algebraic enthalpy conservation equation for temperature can be significantly faster than evaluation of the temperature by integration of its time derivative. Significant increases in computational speed are realized by updating the reaction rate constants only when the temperature change exceeds an amount Delta-T that is problem dependent. An approximate expression for the automatic evaluation of Delta-T is presented and is shown to result in increased computational speed.

Radhakrishnan, K.↗
DOE OSTI2014

New algorithms for iterative matrix‐free eigensolvers in quantum chemistry

New algorithms for iterative diagonalization procedures that solve for a small set of eigen‐states of a large matrix are described. The performance of the algorithms is illustrated by calculations of low and high‐lying ionized and electronically excited states using equation‐of‐motion coupled‐cluster methods with single and double substitutions (EOM‐IP‐CCSD and EOM‐EE‐CCSD). We present two algorithms suitable for calculating excited states that are close to a specified energy shift (interior eigenvalues). One solver is based on the Davidson algorithm, a diagonalization procedure commonly used in quantum‐chemical calculations. The second is a recently developed solver, called the “Generalized Preconditioned Locally Harmonic Residual (GPLHR) method.” We also present a modification of the Davidson procedure that allows one to solve for a specific transition. The details of the algorithms, their computational scaling, and memory requirements are described. The new algorithms are implemented within the EOM‐CC suite of methods in the Q‐Chem electronic structure program. © 2014 Wiley Periodicals, Inc.

Zuev, Dmitry↗
DOE OSTI2024

Pressure stability in explicitly coupled simulations of poromechanics with application to CO 2 sequestration

We study in detail the pressure stabilizing effects of the non-iterated fixed-stress splitting in poromechanical problems which are nearly undrained and incompressible. When applied in conjunction with a spatial discretization which does not satisfy the discrete inf–sup condition, namely a mixed piecewise linear–piecewise constant spatial discretization, the explicit fixed-stress scheme can have a pressure stabilizing effect in transient problems. This effect disappears, however, upon time step refinement or the attainment of steady state. The interpretation of the scheme as an Augmented Lagrangian method similar to Uzawa iteration for incompressible flow helps explain these results. Moreover, due to the slowly evolving solution within undrained seal regions, we show that the explicit fixed-stress scheme requires very large time steps to reveal its pressure stabilizing effect in examples of geologic CO 2 sequestration. We note that large time steps can result in large errors in drained regions, such as the aquifer or reservoir regions of these examples, and can prevent convergence of nonlinear solvers in the case of multiphase flows, which can make the explicit scheme an unreliable source of pressure stabilization. We conclude by demonstrating that pressure jump stabilization is as effective in the explicit fixed-stress setting as in the fully implicit setting for undrained problems, while maintaining the stability and convergence of the fixed-stress split for drained problems.

58 GEOSCIENCES↗
DOE OSTI2022

Three-dimensional Skyrme Hartree-Fock-Bogoliubov solver in coordinate-space representation

The coordinate-space representation of the Hartree-Fock-Bogoliubov theory is the method of choice to study weakly bound nuclei whose properties are affected by the quasiparticle continuum space. To describe such systems, we developed a three-dimensional Skyrme-Hartree-Fock-Bogoliubov solver HFBFFT based on the existing, highly optimized and parallelized Skyrme-Hartree-Fock code Sky3D. The code does not impose any self-consistent spatial symmetries such as mirror inversions or parity. The underlying equations are solved in HFBFFT directly in the canonical basis using the fast Fourier transform. To remedy the problems with pairing collapse, we implemented the soft energy cutoff and pairing annealing. The convergence of HFB solutions was improved by a sub-iteration method. The Hermiticity violation of differential operators brought by Fourier-transform-based differentiation has also been solved. Furthermore, the accuracy and performance of HFBFFT were tested by benchmarking it against other HFB codes, both spherical and deformed, for a set of nuclei, both well-bound and weakly-bound.

3D coordinate-space representation↗
NASA NTRS1994

New multigrid approach for three-dimensional unstructured, adaptive grids

A new multigrid method with adaptive unstructured grids is presented. The three-dimensional Euler equations are solved on tetrahedral grids that are adaptively refined or coarsened locally. The multigrid method is employed to propagate the fine grid corrections more rapidly by redistributing the changes-in-time of the solution from the fine grid to the coarser grids to accelerate convergence. A new approach is employed that uses the parent cells of the fine grid cells in an adapted mesh to generate successively coaser levels of multigrid. This obviates the need for the generation of a sequence of independent, nonoverlapping grids as well as the relatively complicated operations that need to be performed to interpolate the solution and the residuals between the independent grids. The solver is an explicit, vertex-based, finite volume scheme that employs edge-based data structures and operations. Spatial discretization is of central-differencing type combined with a special upwind-like smoothing operators. Application cases include adaptive solutions obtained with multigrid acceleration for supersonic and subsonic flow over a bump in a channel, as well as transonic flow around the ONERA M6 wing. Two levels of multigrid resulted in reduction in the number of iterations by a factor of 5.

Parthasarathy, Vijayan↗
DOE OSTI2022

A modified model parametrization algorithm for solving a special type of heat and mass transfer systems

A new method for solving nonlinear heat and mass transfer design tasks was considered. Systems using the Number of Transfer Units (NTU) method are a special type of mathematical model of heat and mass exchangers. It was observed, that the NTU models in a form of differential-algebraic equations (DAEs) cannot be directly solved with higher values of NTU. The requirements for consistent initial conditions, as well as numerical limitations of DAEs solvers, result, that the solution to the considered design problems that cannot be obtained by a classical direct shooting procedure. To overcome the presented difficulties, the αDAE model optimization algorithm was adjusted for solving NTU-based models. The new approach consists of 3 main steps: 1) task discretization by a multiple-shooting approach, 2) design an appropriate function $f_{NTU}$(α) to effectively influence the variability of the state variables described by dynamical relations, 3) the iterative numerical optimization algorithm for the new parametrized system. Moreover, computations can be performed by a chosen numerical optimization approach, which can be communicated with an available outer procedure for solving differential-algebraic equations. The presented algorithm was implemented and applied to solve the design task with the NTU model of a counter-flow exchanger. Here, the new approach was used to modify the system dynamics to influence the difficulty of the considered problem. Finally, the presented method enabled failure-free numerical computations for the higher values of the NTU parameter.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1996

Practical Aspects of Krylov Subspace Iterative Methods in CFD

Implementation issues associated with the application of Krylov subspace iterative methods, such as Newton-GMRES, are presented within the framework of practical computational fluid dynamic (CFD) applications. This paper categorizes, evaluates, and contrasts the major ingredients (function evaluations, matrix-vector products, and preconditioners) of Newton-GMRES Krylov subspace methods in terms of their effect on the local linear and global nonlinear convergence, memory requirements, and accuracy. The discussion focuses on Newton-GMRES in both a structured multi-zone incompressible Navier-Stokes solver and an unstructured mesh finite-volume Navier-Stokes solver. Approximate versus exact matrix-vector products, effective preconditioners, and other pertinent issues are addressed.

Pulliam, Thomas H.↗
DOE OSTI2019

Distribution System State Estimation: A Semidefinite Programming Approach

Distribution system state estimation (DSSE) is one of the vital components in the next-generation distribution management system which allows operators to monitor the entire system's operating conditions. Due to the lack of real-time measurements, DSSE has to process measurements whose quality varies significantly across different sources, which causes a convergence issue to the Gauss-Newton solver. In this paper, a semidefinite programming (SDP) framework is proposed to reformulate the DSSE problem into a rank- constrained SDP problem. One challenge of this technique is the nonconvex rank-one constraint, which is generally relaxed. However, the relaxed SDP-DSSE problem cannot guarantee a rank-one solution and hence loses optimality. Therefore, we propose two solution approaches to obtain rank-one solutions for the SDPDSSE problem: the rank reduction approach and the convex iteration approach. The model and the effectiveness of the proposed solution approaches are numerically demonstrated on the IEEE 13-bus, 34-bus, and 123-bus distribution systems.

convex iteration↗
NASA NTRS1994

Canonical-variables multigrid method for steady-state Euler equations

A novel approach for the solution of inviscid flow problems for subsonic compressible flows is described. The approach is based on canonical forms of the equations, in which subsystems governed by hyperbolic operators are separated from those governed by elliptic ones. The discretizations used as well as the iterative techniques for the different subsystems are inherently different. Hyperbolic parts, which describe, in general, propagation phenomena, are discretized using upwind schemes and are solved by marching techniques. Elliptic parts, which are directionally unbiased, are discretized using h-elliptic central discretizations, and are solved by pointwise relaxations together with coarse grid acceleration. The resulting discretization schemes introduce artificial viscosity only for the hyperbolic parts of the system; thus a smaller total artificial viscosity is used, while the multigrid solvers used are much more efficient. Solutions of the subsonic compressible Euler equations are achieved at the same efficiency as the full potential equation.

Taasan, Shlomo↗
DOE OSTI2018

Evaluation of Solver and Time Stepping Options and RIA Demonstration

This report summarizes Bison development and application in three areas: • Development of the layered 1D approach to permit its use with the reference residual convergence criterion that is widely used for 2D and 3D Bison simulations. For higher-dimensional simulations, this approach has resulted in significant improvements in robustness and solution efficiency, and it is expected to result in similar benefits for 1D simulations of light water reactor (LWR) rods. • A study on the effects of the chosen convergence tolerances on solution difficulty and accuracy was performed for a prototypical layered 1D simulation of an LWR fuel rod. The effect of convergence tolerance on iteration counts, run times, and several quantities of interest in the solution are compared for the various convergence tolerance. This study will be helpful for guiding the choice of convergence tolerances. • A demonstration of a reactivity insertion accident (RIA) simulation with Bison within the coupled VERA code was performed. The MPACT neutron transport code and the CTF thermal-hydraulic code provided inputs to Bison for a postulated control rod ejection scenario. This demonstrates the ability of the VERA environment to consider coupling effects not only for normal operation, but for accident conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment

Methodologies for training machine learning potentials (MLPs) with quantum-mechanical simulation data have recently seen tremendous progress. Experimental data have a very different character than simulated data, and most MLP training procedures cannot be easily adapted to incorporate both types of data into the training process. Here, we investigate a training procedure based on iterative Boltzmann inversion that produces a pair potential correction to an existing MLP using equilibrium radial distribution function data. By applying these corrections to an MLP for pure aluminum based on density functional theory, we observe that the resulting model largely addresses previous overstructuring in the melt phase. Interestingly, the corrected MLP also exhibits improved performance in predicting experimental diffusion constants, which are not included in the training procedure. The presented method does not require autodifferentiating through a molecular dynamics solver and does not make assumptions about the MLP architecture. Our results suggest a practical framework for incorporating experimental data into machine learning models to improve the accuracy of molecular dynamics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

FY25 Theory and Simulation Performance Target: Development of an integrated modeling framework for fusion reactor design and assessment (Final Report)

This report documents the FY25 Theory and Simulation Performance Target (TSPT) of developing an integrated modeling framework for fusion reactor design and assessment (FREDA). Over Q1-Q4, new capabilities were developed across both plasma and engineering domains and demonstrated on an example representation of a Compact Advanced Tokamak with a Dual Cooled Lead Lithium blanket. This represents a first-of-a-kind demonstration of coupled core-to-wall-to-engineering for a reactor. Self-consistent CESOL workflows were applied to provide core, pedestal, and SOL prediction; new modules were developed for energetic particle stability (FAR3D) and transport (TGLF-EP) analysis; and boundary plasma modeling (SOLPS-ITER, BOUT++/Hermes-3) was expanded to evaluate wall and divertor heat fluxes and interface with engineering thermal analysis. A parameterized CAD tool, TRACER, was expanded to generate medium-fidelity divertor, blanket, and coil geometries; OpenFOAM and Diablo workflows were applied for first-wall and divertor thermal analyses with helium cooling; and reduced-order models were created for high-mass-flux divertor cooling. Magnet multiphysics capabilities were verified between Elmer, Diablo, and a new MFEM-based solver, and workflows enable stress, thermal, and neutron-fluence analysis of TF coils with neutronics-driven heating. Nuclear and blanket analysis workflows were demonstrated, including tritium breeding, transport, and CFD-informed thermo-mechanical assessment. Preliminary multi-fidelity uncertainty quantification workflows were applied to boundary modeling codes and shown to achieve variance reductions with fewer high-fidelity boundary simulations. Key findings highlight the challenges of resolving the ITEP gap to find suitable balance between wall and divertor loads, neutron heating, and practical limits of PFC cooling. Next step priorities are to develop automated workflows to check boundary code convergence and detachment, implement tighter physics-engineering CAD provenance tracking, and inclusion of plasma-material interface models for SLAG and tungsten cracking behavior. Collectively, these developments establish sophisticated capabilities for predictive, multi-fidelity, whole-device modeling that integrates plasma physics, materials, magnets, and nuclear engineering to guide pathways to viable Fusion Pilot Plant design points.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗