Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “coupling method”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles and doubles with the perturbative triples method [CCSD(T)F12¯] for high-spin states of open-shell species. The approach is based on the conventional open-shell CCSD formalism [M. Saitow et al., J. Chem. Phys. 146, 164105 (2017)] utilizing the domain local pair-natural orbitals (DLPNO) framework. The use of spin-independent set of pair-natural orbitals ensures exact agreement with the closed-shell formalism reported previously, with only marginally impact on the cost (e.g., the open-shell formalism is only 1.5 times slower than the closed-shell counterpart for the C160H322 n-alkane, with the measured size complexity of ≈1.2). Evaluation of coupled-cluster energies near the complete-basis-set (CBS) limit for open-shell systems with more than 550 atoms and 5000 basis functions is feasible on a single multi-core computer in less than 3 days. The aug-cc-pVTZ DLPNO-CCSD(T)F12¯ contribution to the heat of formation for the 50 largest molecules among the 348 core combustion species benchmark set [J. Klippenstein et al., J. Phys. Chem. A 121, 6580–6602 (2017)] had root-mean-square deviation (RMSD) from the extrapolated CBS CCSD(T) reference values of 0.3 kcal/mol. For a more challenging set of 50 reactions involving small closed- and open-shell molecules [G. Knizia et al., J. Chem. Phys. 130, 054104 (2009)], the aug-cc-pVQ(+d)Z DLPNO-CCSD(T)F12¯ yielded a RMSD of ∼0.4 kcal/mol with respect to the CBS CCSD(T) estimate.

Kumar, Ashutosh (ORCID:0000000175896030)↗
NASA NTRS1989

A Transient Response Method for Linear Coupled Substructures

A method is presented for determining the transient response of a discrete coordinate model of a linear structural system composed of substructures. The method is applicable to systems consisting of any number of substructures, both determinate and indeterminate interface boundaries, and any topological arrangement of the substructures. The method is simple to implement from a computational point of view because the equations of motion of each of the substructures are solved independently, and the interface boundary compatibility conditions are enforced at each integration time step by a matrix multiplication. The method is demonstrated for a structural system consisting of two beam segments and acted upon by a time dependent force. The numerical results from the demonstration problem validates the accuracy of the method. The application of this method to structural systems with changing interface boundary conditions between substructures is discussed.

Admire, J. R.↗
NASA NTRS1989

A fully-coupled implicit method for thermo-chemical nonequilibrium air at sub-orbital flight speeds

A CFD technique is described in which the finite-rate chemistry in thermal and chemical nonequilibrium air is fully and implicitly coupled with the fluid motion. Developed for use in the suborbital hypersonic flight speed range, the method accounts for nonequilibrium vibrational and electronic excitation and dissociation, but not ionization. The steady-state solution to the resulting system of equations is obtained by using a lower-upper factorization and symmetric Gauss-Seidel sweeping technique through Newton iteration. Inversion of the left-hand-side matrices is replaced by scalar multiplications through the use of the diagonal dominance algorithm. The code, named CENS2H (Compressible-Euler-Navier-Stokes Two-Dimensional Hypersonic), is fully vectorized and requires about 8.8 x 10 to the -5th sec per node point per iteration using a Cray X-MP computer. Converged solutions are obtained after about 2400 iterations. Sample calculations are made for a circular cylinder and a 10 percent airfoil at 5 deg angle of attack. The calculated cylinder flow field agrees with that obtained experimentally. The code predicts a 10 percent change in lift, drag, and pitching moment for the airfoil due to the thermochemical phenomena.

Park, Chul↗
DOE OSTI2023

Multirate partitioned Runge–Kutta methods for coupled Navier–Stokes equations

Earth system models are complex integrated models of atmosphere, ocean, sea ice, and land surface. Coupling the components can be a significant challenge due to the difference in physics, temporal, and spatial scales. Further, this study explores multirate partitioned Runge-Kutta methods for the fluid-fluid interaction problem and demonstrates its parallel performance by using the PETSc library. We consider compressible Navier-Stokes equations with gravity coupled through a rigid-lid interface. Our large-scale numerical experiments reveal that multirate partitioned Runge-Kutta coupling schemes (1) can conserve total mass; (2) have second-order accuracy in time; and (3) provide favorable strong- and weak-scaling performance on modern computing architectures. We also show that the speedup factors of multirate partitioned Runge-Kutta methods match theoretical expectations over their base (single-rate) method.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Partitioned exponential methods for coupled multiphysics systems

Multiphysics problems involving two or more coupled physical phenomena are ubiquitous in science and engineering. This work develops a new partitioned exponential approach for the time integration of multiphysics problems. After a possible semi-discretization in space, the class of problems under consideration is modeled by a system of ordinary differential equations where the right-hand side is a summation of two component functions, each corresponding to a given set of physical processes. The partitioned-exponential methods proposed herein evolve each component of the system via an exponential integrator, and information between partitions is exchanged via coupling terms. Here, the traditional approach to constructing exponential methods, based on the variation-of-constants formula, is not directly applicable to partitioned systems. Rather, our approach to developing new partitioned-exponential families is based on a general-structure additive formulation of the schemes. Two method formulations are considered, one based on a linear-nonlinear splitting of the right hand component functions, and another based on approximate Jacobians. The paper develops classical (non-stiff) order conditions theory for partitioned exponential schemes based on particular families of T-trees and B-series theory. Several practical methods of third order are constructed that extend the Rosenbrock-type and EPIRK families of exponential integrators. Several implementation optimizations specific to the application of these methods to reaction-diffusion systems are also discussed. Numerical experiments reveal that the new partitioned-exponential methods can perform better than traditional unpartitioned exponential methods on some problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1986

A method for coupling a parameterization of the planetary boundary layer with a hydrologic model

Deardorff's parameterization of the planetary boundary layer is adapted to drive a hydrologic model. The method converts the atmospheric conditions measured at the anemometer height at one site to the mean values in the planetary boundary layer; it then uses the planetary boundary layer parameterization and the hydrologic variables to calculate the fluxes of momentum, heat and moisture at the atmosphere-land interface for a different site. A simplified hydrologic model is used for a simulation study of soil moisture and ground temperature on three different land surface covers. The results indicate that this method can be used to drive a spatially distributed hydrologic model by using observed data available at a meteorological station located on or nearby the site.

Lin, J. D.↗
DOE OSTI2020

Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations

The accurate description of excited vibronic states is important for modeling a wide range of photoinduced processes. The nuclear-electronic orbital (NEO) approach, which treats specified protons on the same level as the electrons, can describe excited electronic-protonic states. Herein the multicomponent equation-of-motion coupled cluster with singles and doubles (NEO-EOM-CCSD) method and its time-domain counterpart, TD-NEO-EOM-CCSD, are developed and implemented. The application of these methods to the HCN molecule highlights their capabilities. These methods predict qualitatively reasonable energies and intensities for a combination band corresponding to simultaneous excitation of two vibrational modes, as well as an overtone. These methods also describe states with double excitation character, such as excited electronic-protonic states corresponding to the simultaneous excitation of an electron and a proton. The ability of the NEO-EOM-CCSD method and its time-dependent counterpart to describe combination bands, overtones, and double excitations will enable a wide range of photochemical applications.

Pavosevic, Fabijan↗
NASA NTRS1974

Thermal coupling measurement method

Heat flow from an embedded heated wire responds to a change in the ambient environment. The wire is part of a self-balancing bridge system, and heat flow is measured directly in watts. Steady-state and transient thermal coupling can be measured directly and is an indication of the thermal resistance and diffusivity for the system under study. The method is applied to an aerospace electroexplosive component.

Rosenthal, L. A.↗
DOE OSTI2022

An Improved Method for Coupling Hydrodynamics with Astrophysical Reaction Networks

Reacting astrophysical flows can be challenging to model, because of the difficulty in accurately coupling hydrodynamics and reactions. This can be particularly acute during explosive burning or at high temperatures where nuclear statistical equilibrium is established. We develop a new approach, based on the ideas of spectral deferred corrections (SDC) coupling of explicit hydrodynamics and stiff reaction sources as an alternative to operator splitting, that is simpler than the more comprehensive SDC approach we demonstrated previously. We apply the new method to a double-detonation problem with a moderately sized astrophysical nuclear reaction network and explore the time step size and reaction network tolerances, to show that the simplified-SDC approach provides improved coupling with decreased computational expense compared to traditional Strang operator splitting. This is all done in the framework of the Castro hydrodynamics code, and all algorithm implementations are freely available.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1977

On the use of attachment modes in substructure coupling for dynamic analysis

Substructure coupling or component-mode synthesis may be employed in the solution of dynamics problems for complex structures. Although numerous substructure-coupling methods have been devised, little attention has been devoted to methods employing attachment modes. In the present paper the various mode sets (normal modes, constraint modes, attachment modes) are defined. A generalized substructure-coupling procedure is described. Those substructure-coupling methods which employ attachment modes are described in detail. One of these methods is shown to lead to results (e.g., system natural frequencies) comparable to or better than those obtained by the Hurty (1965) method.

Craig, R. R., Jr.↗
NASA NTRS2009

Initial Aerodynamic and Acoustic Study of an Active Twist Rotor Using a Loosely Coupled CFD/CSD Method

Preliminary aerodynamic and performance predictions for an active twist rotor for a HART-II type of configuration are performed using a computational fluid dynamics (CFD) code, OVERFLOW2, and a computational structural dynamics (CSD) code, CAMRAD -II. These codes are loosely coupled to compute a consistent set of aerodynamics and elastic blade motions. Resultant aerodynamic and blade motion data are then used in the Ffowcs-Williams Hawkins solver, PSU-WOPWOP, to compute noise on an observer plane under the rotor. Active twist of the rotor blade is achieved in CAMRAD-II by application of a periodic torsional moment couple (of equal and opposite sign) at the blade root and tip at a specified frequency and amplitude. To provide confidence in these particular active twist predictions for which no measured data is available, the rotor system geometry and computational set up examined here are identical to that used in a previous successful Higher Harmonic Control (HHC) computational study. For a single frequency equal to three times the blade passage frequency (3P), active twist is applied across a range of control phase angles at two different amplitudes. Predicted results indicate that there are control phase angles where the maximum mid-frequency noise level and the 4P non -rotating hub vibrations can be reduced, potentially, both at the same time. However, these calculated reductions are predicted to come with a performance penalty in the form of a reduction in rotor lift-to-drag ratio due to an increase in rotor profile power.

Boyd, David D. Jr.↗
NASA NTRS1991

A variationally coupled FE-BE method for elasticity and fracture mechanics

A new method for coupling finite element and boundary element subdomains in elasticity and fracture mechanics problems is described. The essential feature of this new method is that a single variational statement is obtained for the entire domain, and in this process the terms associated with tractions on the interfaces between the subdomains are eliminated. This provides the additional advantage that the ambiguities associated with the matching of discontinuous tractions are circumvented. The method leads to a direct procedure for obtaining the discrete equations for the coupled problem without any intermediate steps. In order to evaluate this method and compare it with previous methods, a patch test for coupled procedures has been devised. Evaluation of this variationally coupled method and other methods, such as stiffness coupling and constraint traction matching coupling, shows that this method is substantially superior. Solutions for a series of fracture mechanics problems are also reported to illustrate the effectiveness of this method.

Lu, Y. Y.↗
DOE OSTI2023

Accelerated Materials Design for Molten Salt Technologies Using Innovative High-Throughput Methods

The focus of the project is on building an innovative accelerated materials design platform for molten salt technologies using novel high-throughput methods coupled to data analytics. The main objectives is to predict a FeCrMnNi alloy compositional space with better corrosion resistance than stainless steel 316 and identify new molten salt corrosion mechanisms. The project demonstrates the feasibility to use high-throughput methods coupled to data analytics to accelerate alloy design for extreme environments applications. Using a trained and tested machine learning (ML) model, 2000 FeCrMnNi alloy corrosion rate in molten chloride salts were predicted and a compositional field with corrosion rate lower than 316 stainless steel was identified. The ML model interpretability unveiled multiple features of importance in the model prediction. Some features were expected to be of relative significance, such as work function, surface energy and alloy electronegativity, and the ML model interpretability analysis confirmed those. On the other hand, the most important feature is the diffusion coefficient of Ni in the bulk alloy which indicates that a surface diffusion mechanism plays an important role in the overall corrosion mechanism in molten salts.

36 MATERIALS SCIENCE↗
NASA NTRS2009

HART-II Acoustic Predictions using a Coupled CFD/CSD Method

This paper documents results to date from the Rotorcraft Acoustic Characterization and Mitigation activity under the NASA Subsonic Rotary Wing Project. The primary goal of this activity is to develop a NASA rotorcraft impulsive noise prediction capability which uses first principles fluid dynamics and structural dynamics. During this effort, elastic blade motion and co-processing capabilities have been included in a recent version of the computational fluid dynamics code (CFD). The CFD code is loosely coupled to computational structural dynamics (CSD) code using new interface codes. The CFD/CSD coupled solution is then used to compute impulsive noise on a plane under the rotor using the Ffowcs Williams-Hawkings solver. This code system is then applied to a range of cases from the Higher Harmonic Aeroacoustic Rotor Test II (HART-II) experiment. For all cases presented, the full experimental configuration (i.e., rotor and wind tunnel sting mount) are used in the coupled CFD/CSD solutions. Results show good correlation between measured and predicted loading and loading time derivative at the only measured radial station. A contributing factor for a typically seen loading mean-value offset between measured data and predictions data is examined. Impulsive noise predictions on the measured microphone plane under the rotor compare favorably with measured mid-frequency noise for all cases. Flow visualization of the BL and MN cases shows that vortex structures generated in the prediction method are consist with measurements. Future application of the prediction method is discussed.

Boyd, D. Douglas, Jr.↗
DOE OSTI2023

Wind Turbine Blade Repurposing and Recycling: Coupling Repurposing Methods with 3D Printing Technology

Fiber-reinforced thermoplastic composites continue to be implemented in several marketsbecause of their strength capacity and light weight. Especially in the wind industry, wind bladesare made of this material which makes them ideal for wind energy generation, but bladesbecome a problem at end-of-life. Because recycling thermoplastic composites technologiesare still not cost and environmentally effective, research in this space is needed. This paperpresents a case study for coupling repurposed wind turbine blades and 3D printing technology.The purpose is to remanufacture decommissioned wind blades into bus stop roof and seatingsections to then use recycled glass fiber from a decommissioned wind turbine blade to 3Dprint structural and/or fixtures needed in the assembly. We provide an overview of the designprocess, and the development process steps in repurposing and 3D printing the material,delving into key parameters required for a successful implementation.

Henao, Yulizza↗
NASA NTRS1994

Analysis of random structure-acoustic interaction problems using coupled boundary element and finite element methods

A coupled boundary element (BEM)-finite element (FEM) approach is presented to accurately model structure-acoustic interaction systems. The boundary element method is first applied to interior, two and three-dimensional acoustic domains with complex geometry configurations. Boundary element results are very accurate when compared with limited exact solutions. Structure-interaction problems are then analyzed with the coupled FEM-BEM method, where the finite element method models the structure and the boundary element method models the interior acoustic domain. The coupled analysis is compared with exact and experimental results for a simplistic model. Composite panels are analyzed and compared with isotropic results. The coupled method is then extended for random excitation. Random excitation results are compared with uncoupled results for isotropic and composite panels.

Mei, Chuh↗