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At least 289 records · Page 16

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NASA NTRS1987

Comparison of three explicit multigrid methods for the Euler and Navier-Stokes equations

Three explicit multigrid methods, Ni's method, Jameson's finite-volume method, and a finite-difference method based on Brandt's work, are described and compared for two model problems. All three methods use an explicit multistage Runge-Kutta scheme on the fine grid, and this scheme is also described. Convergence histories for inviscid flow over a bump in a channel for the fine-grid scheme alone show that convergence rate is proportional to Courant number and that implicit residual smoothing can significantly accelerate the scheme. Ni's method was slightly slower than the implicitly-smoothed scheme alone. Brandt's and Jameson's methods are shown to be equivalent in form but differ in their node versus cell-centered implementations. They are about 8.5 times faster than Ni's method in terms of CPU time. Results for an oblique shock/boundary layer interaction problem verify the accuracy of the finite-difference code. All methods slowed considerably on the stretched viscous grid but Brandt's method was still 2.1 times faster than Ni's method.

Chima, Rodrick V.↗

DOE OSTI2018

Smoothing by cubic spline modified applied to solve inverse thermal problem

This paper presents an alternative to cubic spline regularization and its weighted form applied in solving inverse thermal problems. The inverse heat transfer problems are classified as ill-posed, that is, the solution may become unstable, mainly because they are sensitive to random errors deriving from the input data, necessitating a regularization method to soften these effects. The smoothing technique proposed by cubic spline regularization ensures that the global data tend to be more stable, with fewer data oscillations and dependent on a single arbitrary parameter input. It also shows that the weighted cubic spline is able to enhance filter action. The methods have been implemented in order for the search engine to optimize the choice of parameters and weight and, thus, the smoothing gains more flexibility and accuracy. The simulated and experimental tests confirm that the techniques are effective in reducing the amplified noise by inverse thermal problem presented.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2008

Determining Concentration of Nanoparticles from Ellipsometry

A method of using ellipsometry or polarization analysis of light in total internal reflection of a surface to determine the number density of gold nanoparticles on a smooth substrate has been developed. The method can be modified to enable determination of densities of sparse distributions of nanoparticles in general, and is expected to be especially useful for measuring gold-nanoparticle-labeled biomolecules on microarrays. The method is based on theoretical calculations of the ellipsometric responses of gold nanoparticles. Elements of the calculations include the following: For simplicity, the gold nanoparticles are assumed to be spherical and to have the same radius. The distribution of gold nanoparticles is assumed to be a sub-monolayer (that is, sparser than a monolayer). The optical response of the sub-monolayer is modeled by use of a thin-island-film theory, according to which the polarizabilities parallel and perpendicular to the substrate are functions of the wavelength of light, the dielectric functions (permittivities expressed as complex functions of frequency or wavelength) of the gold and the suspending medium (in this case, the suspending medium is air), the fraction of the substrate area covered by the nanoparticles, and the radius of the nanoparticles. For the purpose of the thin-island-film theory, the dielectric function of the gold nanoparticles is modeled as the known dielectric function of bulk gold plus a correction term that is necessitated by the fact that the mean free path length for electrons in gold decreases with decreasing radius, in such a manner as to cause the imaginary part of the dielectric function to increase with decreasing radius (see figure). The correction term is a function of the nanoparticle radius, the wavelength of light, the mean free path and the Fermi speed of electrons in bulk gold, the plasma frequency of gold, and the speed of light in a vacuum. These models are used to calculate ellipsometric responses for various concentrations of gold nanoparticles having an assumed radius. The modeled data indicates distinct spectral features for both the real and the imaginary part of the dielectric function. An ellipsometric measurement would determine this distinct feature and thus can be used to measure nanoparticle concentration. By "ellipsometric responses" is meant the intensities of light measured in various polarization states as functions of the angle of incidence and the polarization states of the incident light. These calculated ellipsometric responses are used as calibration curves: Data from subsequent ellipsometric measurements on real specimens are compared with the calibration curves. The concentration of the nanoparticles on a specimen is assumed to be that of the calibration curve that most closely matches the data pertaining to that specimen.

Venkatasubbarao, Srivatsa↗

NASA NTRS1992

Recursive Filtering And Smoothing In Robot Dynamics

Techniques developed originally for electronic systems also useful for multibody mechanical systems. Report summarizes methods developed to solve nonlinear forward-dynamics problem for robot of multiple-link arms connected by joints. Primary objective to show equivalence between recursive methods of dynamical analysis and some filtering and smoothing techniques from state-estimation theory.

Rodriguez, Guillermo↗

NASA NTRS1971

A time-dependent method for calculating supersonic angle-of-attack flow about axisymmetric blunt bodies with sharp shoulders and smooth nonaxisymmetric blunt bodies

Hypersonic and supersonic angle of attack flow about asymmetric and axisymmetric blunt bodies based on time dependent finite difference theory and method of characteristics

Barnwell, R. W.↗

NASA NTRS1984

SASS wind ambiguity removal by direct minimization. II - Use of smoothness and dynamical constraints

A variational analysis method (VAM) is used to remove the ambiguity of the Seasat-A Satellite Scatterometer (SASS) winds. The VAM yields the best fit to the data by minimizing an objective function S which is a measure of the lack of fit. The SASS data are described and the function S and the analysis procedure are defined. Analyses of a single ship report which are analogous to Green's functions are presented. The analysis procedure is tuned and its sensitivity is described using the QE II storm. The procedure is then applied to a case study of September 6, 1978, south of Japan.

Hoffman, R. N.↗

NASA NTRS1974

Aerodynamic influence coefficient method using singularity splines

A numerical lifting surface formulation, including computed results for planar wing cases is presented. This formulation, referred to as the vortex spline scheme, combines the adaptability to complex shapes offered by paneling schemes with the smoothness and accuracy of loading function methods. The formulation employes a continuous distribution of singularity strength over a set of panels on a paneled wing. The basic distributions are independent, and each satisfied all the continuity conditions required of the final solution. These distributions are overlapped both spanwise and chordwise. Boundary conditions are satisfied in a least square error sense over the surface using a finite summing technique to approximate the integral. The current formulation uses the elementary horseshoe vortex as the basic singularity and is therefore restricted to linearized potential flow. As part of the study, a non planar development was considered, but the numerical evaluation of the lifting surface concept was restricted to planar configurations. Also, a second order sideslip analysis based on an asymptotic expansion was investigated using the singularity spline formulation.

Mercer, J. E.↗

DOE OSTI2017

A scalable nonlinear fluid–structure interaction solver based on a Schwarz preconditioner with isogeometric unstructured coarse spaces in 3D

Nonlinear fluid-structure interaction (FSI) problems on unstructured meshes in 3D appear many applications in science and engineering, such as vibration analysis of aircrafts and patient-specific diagnosis of cardiovascular diseases. In this work, we develop a highly scalable, parallel algorithmic and software framework for FSI problems consisting of a nonlinear fluid system and a nonlinear solid system, that are coupled monolithically. The FSI system is discretized by a stabilized finite element method in space and a fully implicit backward difference scheme in time. To solve the large, sparse system of nonlinear algebraic equations at each time step, we propose an inexact Newton-Krylov method together with a multilevel, smoothed Schwarz preconditioner with isogeometric coarse meshes generated by a geometry preserving coarsening algorithm. Here ''geometry'' includes the boundary of the computational domain and the wet interface between the fluid and the solid. We show numerically that the proposed algorithm and implementation are highly scalable in terms of the number of linear and nonlinear iterations and the total compute time on a supercomputer with more than 10,000 processor cores for several problems with hundreds of millions of unknowns.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Fast & accurate emulation of two-body scattering observables without wave functions

We combine Newton's variational method with ideas from eigenvector continuation to construct a fast & accurate emulator for two-body scattering observables. The emulator will facilitate the application of rigorous statistical methods for interactions that depend smoothly on a set of free parameters. Our approach begins with a trial K or T matrix constructed from a small number of exact solutions to the Lippmann–Schwinger equation. Subsequent emulation only requires operations on small matrices. We provide several applications to short-range potentials with and without the Coulomb interaction and partial-wave coupling. It is shown that the emulator can accurately extrapolate far from the support of the training data. When used to emulate the neutron-proton cross section with a modern chiral interaction as a function of 26 free parameters, it reproduces the exact calculation with negligible error and provides an over 300x improvement in CPU time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Long-Range Dispersion Governs the Behavior of Near-Critical Fluids: Universal Scaling and Implications for Accurate Molecular Simulation

Computer simulations of near-critical and supercritical fluids often deviate from experimental results, a discrepancy commonly attributed to force-field resolutions and inaccuracies. We demonstrate that these errors primarily stem from using finite cutoff schemes for dispersion interactions, which become effectively long-range as the correlation length grows near the critical point. By employing the smooth particle-mesh Ewald method to account for full long-range dispersion, we show that coarse-grained models can also achieve high quantitative accuracy for n-undecane and propylbenzene. This approach enables the precise determination of density fluctuations and correlation lengths, which exhibit universal critical scaling and depend on the molecular size and shape. Our findings resolve a longstanding debate in molecular simulations of near-critical fluids, establishing that capturing long-wavelength fluctuations is essential for bridging the gap between the microscopic behavior and macroscopic critical phenomena.

Chen, Guang↗

DOE OSTI2017

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Surface Merging Technique to Design GA-Optimized Heat Sinks

High-power density inverters require efficient and small heat dissipation systems. For liquid cooling systems, an effective heat sink design is important to enable higher heat transfer and keep the pressure drop within reasonable limits. A heat sink geometry generated from an extruded, 1D fast Fourier transform can achieve more even temperature distribution and improved heat transfer than a conventional heat sink. Building on this concept, this paper proposes a new heat sink geometry creation algorithm. Instead of one plane profile being extruded, multiple plane profiles, each created from the fast Fourier transform method, are subsequently merged by smooth surfaces along the flow direction of the heat sink. Thus, a 3D heat sink geometry is created that enables 3D coolant flow and efficient heat transfer. The volume of this design was reduced by 50% compared with pin fin heat sinks. Compared with extruded 1D fast Fourier transform heat sinks, the proposed design showed an approximately 5% device temperature reduction and a 20% pressure drop reduction.

Barua, Himel↗

DOE OSTI2024

Machine-assisted discovery of integrable symplectic mappings

Integrable systems possess a hidden symmetry associated with the existence of conserved quantities known as integrals of motion. These systems play an important role in understanding general dynamics in accelerators and have potential for future designs. This work will cover two automated methods for finding integrable symplectic maps of the plane. The first algorithm is based on the observation that the evolution of an integrable system in phase space is confined to a lower-dimensional submanifold of a specific type. The second algorithm relies on an analysis of dynamical variables. Both methods rediscover some of the famous McMillan-Suris integrable mappings and ultra-discrete Painlev\'e equations. Over 100 new integrable families are presented and analyzed, some of which are isolated in the space of parameters, while others are families with one parameter (or the ratio of parameters) being either continuous or discrete. In addition, the newly discovered maps are related to a general 2D symplectic map through the use of discrete perturbation theory. A method is proposed for constructing smooth near-integrable dynamical systems based on mappings with polygon invariants.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Machine-Assisted Discovery of Integrable Symplectic Mappings

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1984

Calculating C-grids with fine and embedded mesh regions

A program for calculating a C-type mesh around airfoil like shapes is described. The Jameson/Caughey approach is used: a parabolic transformation coupled with a shearing transformation. The algebraic algorithm is capable of efficiently generating nearly orthogonal grids. A high degree of grid control is possible. The user may specify grid boundaries, number of grid lines, and location of (and spacing in) trailing edge and leading edge fine mesh areas. The capability of embedding fine mesh regions, for use with new adaptive grid techniques, is being developed. Grids generated by the program were used in Euler flow flow calculatons by W. Usab. Results superior to results calculated on previous O-type grids were obtained. Specifically, calculations converged faster using C-grids rather than 0-grids, total pressure loss spikes at the trailing edge of the airfoil were eliminated, and the Ni method converged with zero artificial smoothing for a subcritical case (resulting overall total pressure loss was then nearly zero). These improvements were attributed to higher grid orthogonality, especially at the trailing edge. The program itself is fairly straightforward. Roughly half of the 800 code lines are comment lines.

Loyd, B.↗

NASA NTRS1985

Microwave inversion of leaf area and inclination angle distributions from backscattered data

The backscattering coefficient from a slab of thin randomly oriented dielectric disks over a flat lossy ground is used to reconstruct the inclination angle and area distributions of the disks. The disks are employed to model a leafy agricultural crop, such as soybeans, in the L-band microwave region of the spectrum. The distorted Born approximation, along with a thin disk approximation, is used to obtain a relationship between the horizontal-like polarized backscattering coefficient and the joint probability density of disk inclination angle and disk radius. Assuming large skin depth reduces the relationship to a linear Fredholm integral equation of the first kind. Due to the ill-posed nature of this equation, a Phillips-Twomey regularization method with a second difference smoothing condition is used to find the inversion. Results are obtained in the presence of 1 and 10 percent noise for both leaf inclination angle and leaf radius densities.

Lang, R. H.↗

NASA NTRS1988

A Navier-Stokes solver for cascade flows

A computer code for solving the Reynolds averaged full Navier-Stokes equations has been developed and applied using sheared H-type grids. The Baldwin-Lomax eddy-viscosity model is used for turbulence closure. The integration in time is based on an explicit four-stage Runge-Kutta scheme. Local time stepping, variable coefficient implicit residual smoothing, and a full multigrid method have been implemented to accelerate steady state calculations. Comparisons with experimental data show that the code is an accurate viscous solver and can give very good blade-to-blade predictions for engineering applications in less than 100 multigrid cycles on the finest mesh.

Arnone, A.↗

NASA NTRS1991

Multigrid calculation of three-dimensional viscous cascade flows

A 3-D code for viscous cascade flow prediction was developed. The space discretization uses a cell-centered scheme with eigenvalue scaling to weigh the artificial dissipation terms. Computational efficiency of a four stage Runge-Kutta scheme is enhanced by using variable coefficients, implicit residual smoothing, and a full multigrid method. The Baldwin-Lomax eddy viscosity model is used for turbulence closure. A zonal, nonperiodic grid is used to minimize mesh distortion in and downstream of the throat region. Applications are presented for an annular vane with and without end wall contouring, and for a large scale linear cascade. The calculation is validated by comparing with experiments and by studying grid dependency.

Arnone, A.↗