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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Variational Calculations of Ro-Vibrational Energy Levels and Transition Intensities for Tetratomic Molecules

A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.

Schwenke, David W.↗
NASA NTRS1974

Conservation of wave action

It is pointed out that two basic principles appear in the theory of wave propagation, including the existence of a phase variable and a law governing the intensity, in terms of a conservation law. The concepts underlying such a conservation law are explored. The waves treated are conservative in the sense that they obey equations derivable from a variational principle applied to a Lagrangian functional. A discrete oscillating system is considered. The approach employed also permits in a natural way the definition of a local action density and flux in problems in which the waves are modal or general.

Hayes, W. D.↗
NASA NTRS1987

Relaxation of magnetotail plasmas

A quasi-thermodynamic model is presented for the relaxation of magnetotail plasmas during substorms, followed by quiet times. It is proposed that the plasma relaxes to a state of low-potential energy subject to a small number of global constraints. The constraints are exactly preserved by all ideal motions and, approximately, by a wide class of motions of the plasma undergoing magnetic reconnection. A variational principle which minimizes the free energy predicts the relaxed state. Exact, two-dimensional solutions of the relaxed state are obtained. A universal feature of the exact solutions is a chain of magnetic islands along the tail axis. Sufficient conditions for the stability of relaxed states are obtained from the second variation of the free-energy functional.

Bhattacharjee, A.↗
NASA NTRS1985

Analysis of all-frequency variational behavior of the Kirchhoff approximation for a classic surface-scattering model

In testing a stochastic variational principle at high frequencies by using a Kirchhoffean trial function in an idealized model for surface scattering - a randomly embossed plane - we have found not only the predicted high-frequency improvement but also an unexpected low-frequency improvement in the calculated scattering amplitudes. To investigate systematically the all-frequency variational behavior, we consider here the deterministic one-boss case - Rayleigh's classic model whose exact solution is available for comparison - over all wavelengths, polarizations, and configurations of incidence and scattering. We examine analytically in particular the long-wave limit of the variational-Kirchhoff amplitudes; the results demonstrate improvements in both wavelength and angle depedence for horizontal (TM) polarization and some variational improvements for vertical (TE) polarization. This low-frequency behavior in tandem with the foreseen high-frequency improvement leads to good variational-Kirchhoff results through the intermediate resonance-frequency regime for this model.

Bird, J. F.↗
NASA NTRS1986

Variational divergence in wave scattering theory with Kirchhoffean trial functions

In a recent study of variational improvement of the Kirchhoff approximation for electromagnetic scattering by rough surfaces, a key ingredient in the variational principle was found to diverge for important configurations (e.g., backscatter) if the polarization had any vertical component. The cause and a cure of this divergence are discussed here. The divergence is demonstrated to occur for arbitrary perfectly conducting scatterers and its universal characterstics are determined, by means of a general divergence criterion that is derived. A variational cure for the divergence is prescribed, and it is tested successfully on a standard scattering model.

Bird, J. F.↗
NASA NTRS1984

A note on the variational method of Stokes and DeMarcus for radiative transfer in planetary atmospheres

A generalization of the variational principle of Stokes and DeMarcus (1971) by the construction of two bifunctionals is proposed. The equation of radiative transfer is obtained by imposing the stationary condition on such functionals, and the reflectivity and transmissivity at arbitrary angle are given by their extremum values. Further simplification is possible when trail functions are used that are linear in the variational parameters, in which case the source function derived from the method of Stokes and DeMarcus can give the reflectivity at arbitrary emergent angle to second order. The usefulness and limitations of these variational priinciples are explored with extensive numerical results.

Chow, K. S. K.↗
NASA NTRS1974

On numerically accurate finite element

A general criterion for testing a mesh with topologically similar repeat units is given, and the analysis shows that only a few conventional element types and arrangements are, or can be made suitable for computations in the fully plastic range. Further, a new variational principle, which can easily and simply be incorporated into an existing finite element program, is presented. This allows accurate computations to be made even for element designs that would not normally be suitable. Numerical results are given for three plane strain problems, namely pure bending of a beam, a thick-walled tube under pressure, and a deep double edge cracked tensile specimen. The effects of various element designs and of the new variational procedure are illustrated. Elastic-plastic computation at finite strain are discussed.

Nagtegaal, J. C.↗
NASA NTRS1990

A 4-node assumed-stress hybrid shell element with rotational degrees of freedom

An assumed-stress hybrid/mixed 4-node quadrilateral shell element is introduced that alleviates most of the deficiencies associated with such elements. The formulation of the element is based on the assumed-stress hybrid/mixed method using the Hellinger-Reissner variational principle. The membrane part of the element has 12 degrees of freedom including rotational or drilling degrees of freedom at the nodes. The bending part of the element also has 12 degrees of freedom. The bending part of the element uses the Reissner-Mindlin plate theory which takes into account the transverse shear contributions. The element formulation is derived from an 8-node isoparametric element. This process is accomplished by assuming quadratic variations for both in-plane and out-of-plane displacement fields and linear variations for both in-plane and out-of-plane rotation fields along the edges of the element. In addition, the degrees of freedom at midside nodes are approximated in terms of the degrees of freedom at corner nodes. During this process the rotational degrees of freedom at the corner nodes enter into the formulation of the element. The stress field are expressed in the element natural-coordinate system such that the element remains invariant with respect to node numbering.

Aminpour, Mohammad A.↗
NASA NTRS1984

A variational formulation for time-dependent climate models

A variational principle for time dependent diffusion problems is presented and is demonstrated by applying it to simple seasonal climate models. Two cases are treated. The first, a North-Coakley-type model with constant properties, is used as a tutorial example for the application of the technique. For the second case, heat capacity and thermal conductivity are considered to be latitude dependent in order to treat the effects of land/ocean distribution on the seasonal temperature distribution over the earth. The variational equations are derived and approximate analytical solutions are developed which delineate the influences of the physical asymmetries of the hemispheres in producing an asymmetric annual cycle.

Smith, G. L.↗
NASA NTRS1991

The first ANDES elements: 9-DOF plate bending triangles

New elements are derived to validate and assess the assumed natural deviatoric strain (ANDES) formulation. This is a brand new variant of the assumed natural strain (ANS) formulation of finite elements, which has recently attracted attention as an effective method for constructing high-performance elements for linear and nonlinear analysis. The ANDES formulation is based on an extended parametrized variational principle developed in recent publications. The key concept is that only the deviatoric part of the strains is assumed over the element whereas the mean strain part is discarded in favor of a constant stress assumption. Unlike conventional ANS elements, ANDES elements satisfy the individual element test (a stringent form of the patch test) a priori while retaining the favorable distortion-insensitivity properties of ANS elements. The first application of this formulation is the development of several Kirchhoff plate bending triangular elements with the standard nine degrees of freedom. Linear curvature variations are sampled along the three sides with the corners as gage reading points. These sample values are interpolated over the triangle using three schemes. Two schemes merge back to conventional ANS elements, one being identical to the Discrete Kirchhoff Triangle (DKT), whereas the third one produces two new ANDES elements. Numerical experiments indicate that one of the ANDES element is relatively insensitive to distortion compared to previously derived high-performance plate-bending elements, while retaining accuracy for nondistorted elements.

Militello, Carmelo↗
NASA NTRS2001

Free Vibration of Uncertain Unsymmetrically Laminated Beams

Monte Carlo Simulation and Stochastic FEA are used to predict randomness in the free vibration response of thin unsymmetrically laminated beams. For the present study, it is assumed that randomness in the response is only caused by uncertainties in the ply orientations. The ply orientations may become random or uncertain during the manufacturing process. A new 16-dof beam element, based on the first-order shear deformation beam theory, is used to study the stochastic nature of the natural frequencies. Using variational principles, the element stiffness matrix and mass matrix are obtained through analytical integration. Using a random sequence a large data set is generated, containing possible random ply-orientations. This data is assumed to be symmetric. The stochastic-based finite element model for free vibrations predicts the relation between the randomness in fundamental natural frequencies and the randomness in ply-orientation. The sensitivity derivatives are calculated numerically through an exact formulation. The squared fundamental natural frequencies are expressed in terms of deterministic and probabilistic quantities, allowing to determine how sensitive they are to variations in ply angles. The predicted mean-valued fundamental natural frequency squared and the variance of the present model are in good agreement with Monte Carlo Simulation. Results, also, show that variations between plus or minus 5 degrees in ply-angles can affect free vibration response of unsymmetrically and symmetrically laminated beams.

Kapania, Rakesh K.↗
NASA NTRS2002

Interchange Method in Compressible Magnetized Couette Flow: Magnetorotational and Magnetoconvective Instabilities

We obtain the general forms of the axisymmetric stability criteria in a magnetized compressible Couette flow using an energy variational principle, the so-called interchange or Chandrasekhar s met hod, which we applied successfully in the incompressible case. This formulation accounts for the simultaneous presence of gravity, rotation, a toroidal magnetic field, a weak axial magnetic field, entropy gradients, and density gradients in the initial equilibrium state. The power of the method lies in its simplicity which allows us to derive extremely compact and physically clear expressions for the relevant stability criteria despite the inclusion of so many physical effects. In the implementation of the method, all the applicable conservation laws are explicitly taken into account during the variations of a quantity with dimensions of energy which we call the free energy function. As in the incompressible case, the presence of an axial field invalidates the conservation laws of angular momentum and azimuthal magnetic flux and introduces instead isorotation and axial current conservation along field lines. Our results are therefore markedly different depending on whether an axial magnetic field is present, and generalize in two simple expressions all previously known, partial stability criteria for the appearance of magnetorotational instability. Furthermore, the coupling between magnetic tension and buoyancy and its influence to the dynamics of nonhomoentropic magnetized flows becomes quite clear from our results. In the limits of plane-parallel atmospheres and homoentropic flows, our formulation easily recovers the stability criteria for suppression of convective and Parker instabilities, as well as some related special cases studied over 40 years ago by Newcomb and Tserkovnikov via laborious variational techniques.

Christodoulou, Dimitris M.↗
NASA NTRS1974

Canonical fluid thermodynamics

The space-time integral of the thermodynamic pressure plays in a certain sense the role of the thermodynamic potential for compressible adiabatic flow. The stability criterion can be converted into a variational minimum principle by requiring the molar free-enthalpy and temperature to be generalized velocities. In the fluid context, the definition of proper-time differentiation involves the fluid velocity expressed in terms of three particle identity parameters. The pressure function is then converted into a functional which is the Lagrangian density of the variational principle. Being also a minimum principle, the variational principle provides a means for comparing the relative stability of different flows. For boundary conditions with a high degree of symmetry, as in the case of a uniformly expanding spherical gas box, the most stable flow is a rectilinear flow for which the world-trajectory of each particle is a straight line. Since the behavior of the interior of a freely expanding cosmic cloud may be expected to be similar to that of the fluid in the spherical box of gas, this suggests that the cosmic principle is a consequence of the laws of thermodynamics, rather than just an ad hoc postulate.

Schmid, L. A.↗
NASA NTRS1993

Structured adaptive grid generation using algebraic methods

The accuracy of the numerical algorithm depends not only on the formal order of approximation but also on the distribution of grid points in the computational domain. Grid adaptation is a procedure which allows optimal grid redistribution as the solution progresses. It offers the prospect of accurate flow field simulations without the use of an excessively timely, computationally expensive, grid. Grid adaptive schemes are divided into two basic categories: differential and algebraic. The differential method is based on a variational approach where a function which contains a measure of grid smoothness, orthogonality and volume variation is minimized by using a variational principle. This approach provided a solid mathematical basis for the adaptive method, but the Euler-Lagrange equations must be solved in addition to the original governing equations. On the other hand, the algebraic method requires much less computational effort, but the grid may not be smooth. The algebraic techniques are based on devising an algorithm where the grid movement is governed by estimates of the local error in the numerical solution. This is achieved by requiring the points in the large error regions to attract other points and points in the low error region to repel other points. The development of a fast, efficient, and robust algebraic adaptive algorithm for structured flow simulation applications is presented. This development is accomplished in a three step process. The first step is to define an adaptive weighting mesh (distribution mesh) on the basis of the equidistribution law applied to the flow field solution. The second, and probably the most crucial step, is to redistribute grid points in the computational domain according to the aforementioned weighting mesh. The third and the last step is to reevaluate the flow property by an appropriate search/interpolate scheme at the new grid locations. The adaptive weighting mesh provides the information on the desired concentration of points to the grid redistribution scheme. The evaluation of the weighting mesh is accomplished by utilizing the weight function representing the solution variation and the equidistribution law. The selection of the weight function plays a key role in grid adaptation. A new weight function utilizing a properly weighted boolean sum of various flowfield characteristics is defined. The redistribution scheme is developed utilizing Non-Uniform Rational B-Splines (NURBS) representation. The application of NURBS representation results in a well distributed smooth grid by maintaining the fidelity of the geometry associated with boundary curves. Several algebraic methods are applied to smooth and/or nearly orthogonalize the grid lines. An elliptic solver is utilized to smooth the grid lines if there are grid crossings. Various computational examples of practical interest are presented to demonstrate the success of these methods.

Yang, Jiann-Cherng↗
DOE OSTI2021

Density-functional theory of material design: fundamentals and applications-I

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in its extensive use for materials design and discovery and has thus ushered in the new field of computational material science. In this article, we start with an introduction to Schrödinger equation and methods of its solutions. After presenting exact results for some well-known systems, difficulties encountered in solving the equation for interacting electrons are described. How these difficulties are handled using the variational principle for the energy to obtain approximate solutions of the Schrödinger equation is discussed. The resulting Hartree and Hartree–Fock theories are presented along with results they give for atomic and solid-state systems. We then describe Thomas–Fermi theory and its extensions which were the initial attempts to formulate many-electron problem in terms of electronic density of a system. Having described these theories, we introduce modern DFT by discussing Hohenberg–Kohn theorems that form its foundations. We then go on to discuss Kohn–Sham (KS) formulation of DFT in its exact form. Next, local density approximation (LDA) is introduced and solutions of KS equation for some representative systems, obtained using the LDA, are presented. We end part-I of the review describing the contents of part-II.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Brown-York charges at null boundaries

The Brown-York stress tensor provides a means for defining quasilocal gravitational charges in subregions bounded by a timelike hypersurface. We consider the generalization of this stress tensor to null hypersurfaces. Such a stress tensor can be derived from the on-shell subregion action of general relativity associated with a Dirichlet variational principle, which fixes an induced Carroll structure on the null boundary. The formula for the mixed-index tensor T i j takes a remarkably simple form that is manifestly independent of the choice of auxiliary null vector at the null surface, and we compare this expression to previous proposals for null Brown-York stress tensors. The stress tensor we obtain satisfies a covariant conservation equation with respect to any connection induced from a rigging vector at the hypersurface, as a result of the null constraint equations. For transformations that act covariantly on the boundary structures, the Brown-York charges coincide with canonical charges constructed from a version of the Wald-Zoupas procedure. For anomalous transformations, the charges differ by an intrinsic functional of the boundary geometry, which we explicity verify for a set of symmetries associated with finite null hyper-surfaces. Applications of the null Brown-York stress tensor to symmetries of asymptotically flat spacetimes and celestial holography are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Robust Implicit Adaptive Low Rank Time-Stepping Methods for Matrix Differential Equations

In this work, we develop implicit rank-adaptive schemes for time-dependent matrix differential equations. The dynamic low rank approximation (DLRA) is a well-known technique to capture the dynamic low rank structure based on Dirac–Frenkel time-dependent variational principle. In recent years, it has attracted a lot of attention due to its wide applicability. Our schemes are inspired by the three-step procedure used in the rank adaptive version of the unconventional robust integrator (the so called BUG integrator) (Ceruti et al. in BIT Numer Math 62(4):1149–1174, 2022) for DLRA. First, a prediction (basis update) step is made computing the approximate column and row spaces at the next time level. Second, a Galerkin evolution step is invoked using an implicit solves for the small core matrix. Finally, a truncation is made according to a prescribed error threshold. Since the DLRA is evolving the differential equation projected on to the tangent space of the low rank manifold, the error estimate of the BUG integrator contains the tangent projection (modeling) error which cannot be easily controlled by mesh refinement. This can cause convergence issue for equations with cross terms. To address this issue, we propose a simple modification, consisting of merging the row and column spaces from the explicit step truncation method together with the BUG spaces in the prediction step. In addition, we propose an adaptive strategy where the BUG spaces are only computed if the residual for the solution obtained from the prediction space by explicit step truncation method, is too large. Here, we prove stability and estimate the local truncation error of the schemes under assumptions. We benchmark the schemes in several tests, such as anisotropic diffusion, solid body rotation and the combination of the two, to show robust convergence properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Variationally consistent Maxwell stress in flexoelectric structures under finite deformation and immersed in free space

Maxwell stress refers to the mechanical stress exerted on a dielectric material due to the presence of electric fields. It plays a significant role in the interaction between a dielectric material and the surrounding free space under finite deformation. Previous research on finite deformation of flexoelectricity mainly adopted a modified form of Maxwell stress, potentially not able to correctly capture some physical phenomena, such as the compression of a dielectric droplet in an electric field. In this work, we propose a consistent and complete variational principle for flexoelectricity, in which the Maxwell stress emerges naturally from the derivation, without introducing additional assumptions. An Isogeometric analysis-based numerical framework is developed accordingly and verified by both linear and nonlinear benchmark cases compared with experimental results. The present framework successfully captures and quantifies the behaviors of conductive liquids and soft dielectric solids subjected to an external electric field. Finally, a novel scenario is investigated in which a flexoelectric beam immersed in free space is analyzed, showing the interesting distribution of Maxwell stress-induced tractions at opposing boundaries. The test demonstrates that a higher dielectric constant can effectively enhance the material's stiffness in response to the external electric loading.

36 MATERIALS SCIENCE↗