Concurrent multiscale coupling in solid mechanics using the Schwarz alternating method.
Abstract not provided.
Mota, Alejandro↗
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.
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Modified Immersed Finite Element Method (mIFEM) For Explicit Eulerian to Explicit Lagrangian Coupling
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Miller, Scott T↗
A superelement component dynamic synthesis method
A method is presented for coupling a broad class of component dynamic models in the manner of direct stiffness assembly. The method is implemented in a general matrix manipulation program.
Soni, M. L.↗
Glenn-ht/bem Conjugate Heat Transfer Solver for Large-scale Turbomachinery Models
A coupled Boundary Element/Finite Volume Method temperature-forward/flux-hack algorithm is developed for conjugate heat transfer (CHT) applications. A loosely coupled strategy is adopted with each field solution providing boundary conditions for the other in an iteration seeking continuity of temperature and heat flux at the fluid-solid interface. The NASA Glenn Navier-Stokes code Glenn-HT is coupled to a 3-D BEM steady state heat conduction code developed at the University of Central Florida. Results from CHT simulation of a 3-D film-cooled blade section are presented and compared with those computed by a two-temperature approach. Also presented are current developments of an iterative domain decomposition strategy accommodating large numbers of unknowns in the BEM. The blade is artificially sub-sectioned in the span-wise direction, 3-D BEM solutions are obtained in the subdomains, and interface temperatures are averaged symmetrically when the flux is updated while the fluxes are averaged anti-symmetrically to maintain continuity of heat flux when the temperatures are updated. An initial guess for interface temperatures uses a physically-based 1-D conduction argument to provide an effective starting point and significantly reduce iteration. 2-D and 3-D results show the process converges efficiently and offers substantial computational and storage savings. Future developments include a parallel multi-grid implementation of the approach under MPI for computation on PC clusters.
Divo, E.↗
Concurrent multiscale coupling in solid mechanics using the Schwarz alternating method.
Abstract not provided.
Mota, Alejandro↗
Indirect measurement of N-14 quadrupolar coupling for NH3 intercalated in potassium graphite
A method for indirect measurement of the nuclear quadrupolar coupling was developed and applied to NH3 molecules in the graphite intercalation compound K(NH3)4.3C24, which has a layered structure with alternating carbon and intercalant layers. Three triplets were observed in the H-1 NMR spectra of the compound. The value of the N-14 quadrupolar coupling constant of NH3 (3.7 MHz), determined indirectly from the H-1 NMR spectra, was intermediate between the gas value of 4.1 MHz and the solid-state value of 3.2 MHz. The method was also used to deduce the (H-1)-(H-1) and (N-14)-(H-1) dipolar interactions, the H-1 chemical shifts, and the molecular orientations and motions of NH3.
Tsang, T.↗
Stiffness coupling application to modal synthesis program, users guide
A FORTRAN IV computer program used to perform modal synthesis of structures by stiffness coupling, using the dynamic transformation method is described. The program was named SCAMP (Stiffness Coupling Approach Modal-Synthesis Program). The program begins with the entry of a substructure's physical mode shapes and eigenvalues or a substructure's mass and stiffness matrix. If the mass and stiffness matrices are entered, the eigen problem for the individual substructure is solved. Provisions are included for a maximum of 20 substructures which are coupled by stiffness matrix springs. Each substructure has a number degrees of freedom (DOF), except that for DOF greater than 100; vector sets having maximum row and column size of 100 were generated prior to entering SCAMP. The substructures are then coupled together via coupling springs, and the dynamic transformation is used to reduce the size of the eigen problem.
Kuhar, E. J.↗
A review of nonequilibrium effects and surface catalysis on shuttle heating
A review is given of the nonequilibrium calculation techniques by various authors over the past decade to predict heat fluxes to the windward side of the Space Shuttle orbiter. The results of these techniques are compared with measurements made on the first few flights of the Space Shuttle. The calculations attempt to account for finite rate chemistry in the shock layer around the vehicle and for finite rate catalytic atom recombination on the thermal protection materials. The techniques considered are the axisymmetric viscous shock layer method, three dimensional reacting Euler equation solutions coupled with axisymmetric analog boundary layer method, and a recently developed nonequilibrium 3-D viscous shock layer method.
Scott, C. D.↗
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow with the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Structure and dynamics of open-shell nuclei from spherical coupled-cluster theory
We extend the spherical coupled-cluster ab initio method for open-shell nuclei where two nucleons are removed from a shell subclosure. Following the recent implementation of the two-particle-attached approach [Phys. Rev. C 110, 044306 (2024)], we focus on the two-particle-removed method. Using the equations-of-motion framework, we address both nuclear structure and dipole response functions by coupling coupled-cluster theory with the Lorentz integral transform technique. We perform calculations using chiral interactions, including three-nucleon forces, and estimate many-body uncertainties by comparing different coupled-cluster truncation schemes. Here, we validate our approach by studying ground-state energies, excited states, and electric dipole polarizabilities in the oxygen and calcium isotopic chains. For binding energies and selected low-lying excited states, we achieve an accuracy comparable to that of the established closed-shell coupled-cluster theory and generally agree with experiment. Finally, we underestimate experimental data for electric dipole polarizabilities, particularly in calcium isotopes.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Unconditionally stable implicit-explicit algorithms for coupled thermal stress waves
An unconditionally stable implicit-explicit method is proposed for the analysis of transient coupled thermal stress waves, and the computer-implementation aspects of the method are discussed. In the method proposed here, the mechanical displacement and temperature are used as independent variables. The resulting coupled finite element matrix equations are symmetric.
Liu, W. K.↗
Analysis of Fiber Clustering in Composite Materials Using High-Fidelity Multiscale Micromechanics
A new multiscale micromechanical approach is developed for the prediction of the behavior of fiber reinforced composites in presence of fiber clustering. The developed method is based on a coupled two-scale implementation of the High-Fidelity Generalized Method of Cells theory, wherein both the local and global scales are represented using this micromechanical method. Concentration tensors and effective constitutive equations are established on both scales and linked to establish the required coupling, thus providing the local fields throughout the composite as well as the global properties and effective nonlinear response. Two nondimensional parameters, in conjunction with actual composite micrographs, are used to characterize the clustering of fibers in the composite. Based on the predicted local fields, initial yield and damage envelopes are generated for various clustering parameters for a polymer matrix composite with both carbon and glass fibers. Nonlinear epoxy matrix behavior is also considered, with results in the form of effective nonlinear response curves, with varying fiber clustering and for two sets of nonlinear matrix parameters.
composite materials↗
Input impedance and mutual coupling of rectangular microstrip antennas
A moment method solution to the problem of input impedance and mutual coupling of rectangular microstrip antenna elements is presented. The formulation uses the grounded dielectric slab Green's function to account rigorously for the presence of the substrate and surface waves. Both entire basis (EB) and piecewise sinusoidal (PWS) expansion modes are used, and their relative advantages are noted. Calculations of input impedance and mutual coupling are compared with measured data and other calculations.
Pozar, D. M.↗
Exact-Two-Component Complete Active Space Method with Variational Treatment of Magnetic Field and Spin–Orbit Coupling: Application to X-ray Magnetic Circular Dichroism Spectroscopy
We introduce an exact-two-component complete active space self-consistent-field (X2C-CASSCF) method formulated under the restricted-magnetic-balance condition. This framework allows for the nonperturbative treatment of static magnetic fields using gauge-including atomic orbitals (GIAOs). The GIAO-X2C-CASSCF methodology effectively captures all microstates within the same 2J + 1-degenerate manifold and their splitting in a static magnetic field, which are not accessible through single-reference-based methods. We also present mathematical recursive expressions for evaluating one-electron relativistic integrals by using GIAOs in the presence of a finite magnetic field. Benchmark studies include oxygen and nitrogen K-edge X-ray magnetic circular dichroism spectroscopy (XMCD) for closed-shell organic compounds, as well as L-edge XMCD spectroscopy for the high-spin open-shell transition metal ion Mn 2+ and the tetrahedral Mn(II)O 4 6– complex.
Chemical calculations↗
Insights from high-fidelity modeling of industrial rotary bell atomization
The global automotive industry sprayed over 2.6 billion liters of paint in 2018, much of which through electrostatic rotary bell atomization, a highly complex process involving the fluid mechanics of rapidly rotating thin films tearing apart into micrometer-thin filaments and droplets. Coating operations account for 65% of the energy usage in a typical automotive assembly plant, representing 10,000s of gigawatt-hours each year in the United States alone. Optimization of these processes would allow for improved robustness, reduced material waste, increased throughput, and significantly reduced energy usage. Here, we introduce a high-fidelity mathematical and algorithmic framework to analyze rotary bell atomization dynamics at industrially relevant conditions. Our approach couples laboratory experiment with the development of robust non-Newtonian fluid models; devises high-order accurate numerical methods to compute the coupled bell, paint, and gas dynamics; and efficiently exploits high-performance supercomputing architectures. These advances have yielded insight into key dynamics, including i) parametric trends in film, sheeting, and filament characteristics as a function of fluid rheology, delivery rates, and bell speed; ii) the impact of nonuniform film thicknesses on atomization performance; and iii) an understanding of spray composition via primary and secondary atomization. These findings result in coating design principles that are poised to improve energy- and cost-efficiency in a wide array of industrial and manufacturing settings.
97 MATHEMATICS AND COMPUTING↗
Fierro Version 2.x
FIERRO is a parallel C++ code designed to simulate fluid mechanics, heat transfer, and solid mechanics in two- and three-dimensional space. FIERRO is written to run on homogeneous (CPU) and heterogeneous (CPU+GPU) high performance computing machines. Fierro can aid a) modeling and design efforts that have historically relied on commercial implicit and explicit finite element codes, b) numerical methods research, c) manufacturing research, and d) computer science research. The code contains diverse numerical methods to solve the governing physics equations for both quasi-static and dynamic problems. Mathematical optimization solvers are coupled to the numerical methods to research topology and shape optimization that has application to additive manufacturing, and to create novel numerical approaches. Phase-field methods with micromechanical solvers are provided to simulate microstructure formation and evolution in manufacturing processes. The micromechanical solvers can also help research efforts create continuum-scale constitutive models for solids, as a function of the microstructure, in situ in a calculation or in a stand-alone manner. No physical data exists within the code.
Morgan, Nathaniel↗
Fierro
FIERRO is a parallel C++ code designed to simulate fluid mechanics, heat transfer, and solid mechanics in two- and three dimensional space. FIERRO is written to run on homogeneous (CPU) and heterogeneous (CPU+GPU) high performance computing machines. Fierro can aid a) modeling and design efforts that have historically relied on commercial implicit and explicit finite element codes, b) numerical methods research, c) manufacturing research, and d) computer science research. The code contains diverse numerical methods to solve the governing physics equations for both quasi-static and dynamic problems. Mathematical optimization solvers are coupled to the numerical methods to research topology and shape optimization that has application to additive manufacturing, and to create novel numerical approaches. Phase-field methods with micromechanical solvers are provided to simulate microstructure formation and evolution in manufacturing processes. The micromechanical solvers can also help research efforts create continuum-scale constitutive models for solids, as a function of the microstructure, in situ in a calculation or in a stand-alone manner. No physical data exists within the code.
Morgan, Nathaniel↗
Optimal control of coupled quantum systems based on the first-order Magnus expansion: Application to multiple dipole-dipole-coupled molecular rotors
This paper presents a method for performing approximate optimal control simulations for quantum systems with multiple coupled degrees of freedom. In this work, the time evolution is simulated using the first-order Magnus expansion in the interaction picture, where the couplings between different degrees of freedom are treated as the perturbation. A numerical implementation procedure is presented that leverages upon pairwise couplings and the separability of the zeroth-order time evolution operator to achieve a reduced computational cost, which is analyzed with respect to the number of degrees of freedom. The formulation is compatible with gradient-free methods to optimize the control field, and a stochastic hill climbing algorithm is adopted for this purpose. As illustrations, optimal control simulations are performed for systems of two and three dipole-dipole-coupled molecular rotors under the influence of a control field. For the two-rotor system, the field is optimized to achieve either orientation or entanglement objectives. For the three-rotor system, the field is optimized either to orient all three rotors in the same direction or to orient one rotor in a particular direction while the other two rotors point in the opposite direction.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗