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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 19 records

Transient natural convection heat and mass transfer in crystal growth

A numerical analysis of transient combined heat and mass transfer across a rectangular cavity is performed by a numerical method based on the SIMPLE algorithm. The physical parameters are selected to represent a range of possible crystal growth in solutions. Numerical results are compared with available experimental data to confirm the accuracy of the results. Good qualitative agreements are obtained for the average mass transfer rate across the cavity. Also, qualitative agreements are observed for the global development of thermal and solute fields. It is found that the thermal and solute fields become highly oscillatory when the thermal and solute Grashof numbers are large. Oscillations are probably caused by a number of different instability mechanisms. By reducing the gravity some of these instabilities were made to disappear at the lower Grashof numbers. Transient temperature and solute distribution near the crystal growing surface are highly non-uniform at the higher Grashof numbers. These non-uniformities are less severe in the reduced gravity environments but still exist. The effects of convection on the rate of average mass transfer are more than one order of magnitude higher than those of conduction in the range of Grashof numbers studied. Dependency of mass transfer rate on the Grashof number indicates that the convection effects many not be negligible even in the microgravity environments for the range of parameters investigated.

Han, Samuel S.↗

Transient natural convection heat and mass transfer in crystal growth

A numerical analysis of transient combined heat and mass transfer across a rectangular cavity is performed. The physical parameters are selected to represent a range of possible crystal growth in solutions. Good agreements with measurement data are observed. It is found that the thermal and solute fields become highly oscillatory when the thermal and solute Grashof numbers are large.

Han, Samuel S.↗

Magnus method for electronic structure calculations at extreme conditions

We present the application of Magnus based methods to the solution of first order coupled ordinary differential equations in High Energy Density (HED) physics applications. Our focus is on the application to quantum mechanical methods, specifically on the solution of the radial Dirac equation for real and complex energies. HED applications require accurate solutions across a wide range of spatial and energy domains, including regimes where the solutions exhibit pronounced oscillatory behavior. Such cases pose significant computational challenges. We demonstrate that Magnus-based integrators can efficiently and accurately address these challenges. We discuss the implementation of the Magnus method for the solution of the radial Dirac equation, including practical considerations such as the evaluation of matrix exponentials, numerical integration, error estimation, and adaptive step size control. We also discuss the application of these methods to complex energy Green’s function techniques and the efficient approximation of integrals of the solutions relevant to HED electronic structure calculations. Here, we demonstrate the accuracy and robustness of the resulting method in applications to the free-particle case, for which analytic solutions are available for comparison, as well as the challenging case of gold at HED conditions.

general physics↗

Time-dependent Navier-Stokes computations of separated flows over airfoils

The application of both a central-difference and an upwind implicit approximate factorization Navier-Stokes algorithm to highly separated flow is described. Using the thin-layer approximation, both algorithms are employed to solve the low Reynolds number laminar flow around a circular cylinder with periodic shedding. Results agree with experimental Strouhal numbers to within about 10 percent. A grid refinement study is conducted using the upwind code for both the thin-layer and complete Navier-Stokes approximations. The circular cylinder solution is shown to be highly dependent upon both grid density outward from the body and grid extent. Finally, the thin-layer central-difference code is used to predict the time-accurate unsteady flow about two stalled airfoils. The NACA 0012 airfoil turbulent solutions are periodic with Strouhal numbers of about 0.1; a strong vortex is periodically shed from the leading edge. The LS(1)-0417 airfoil turbulent solution shows a high frequency oscillatory trailing edge separation. The 20 degree NACA 0012 airfoil solution is massively separated, but shows no evidence of periodicity.

Rumsey, C. L.↗

High-order essentially non-oscillatory methods for computational aeroacoustics

The desire to obtain acoustic information from the numerical solution of a nonlinear system of equations is a demanding proposition for a computational algorithm. High-order accuracy is required for the propagation of high-frequency, low-amplitude waves. In addition, it is desirable to highly resolve discontinuities that can develop in the solutions of the Euler or Navier-Stokes equations. The class of essentially non-oscillatory (ENO) shock-capturing schemes has been designed to have both of these properties. The dual capacity of ENO schemes for high-order accuracy and non-oscillatory shock-capturing is achieved through the use of adaptive stenciling, which makes these schemes highly nonlinear. These schemes are briefly described and referenced herein. A fourth-order algorithm is then applied to the solution of an acoustic wave in a quasi-one-dimensional converging-diverging nozzle.

Casper, Jay↗

Solution of the hydrodynamic device model using high-order non-oscillatory shock capturing algorithms

A micron n+ - n - n+ silicon diode is simulated via the hydrodynamic model for carrier transport. The numerical algorithms employed are for the non-steady case, and a limiting process is used to reach steady state. The simulation employs shock capturing algorithms, and indeed shocks, or very rapid transition regimes, are observed in the transient case for the coupled system, consisting of the potential equation and the conservation equations describing charge, momentum, and energy transfer for the electron carriers. These algorithms, termed essentially non-oscillatory, were successfully applied in other contexts to model the flow in gas dynamics, magnetohydrodynamics, and other physical situations involving the conservation laws in fluid mechanics. The method here is first order in time, but the use of small time steps allows for good accuracy. Runge-Kutta methods allow one to achieve higher accuracy in time if desired. The spatial accuracy is of high order in regions of smoothness.

Fatemi, Emad↗

Solution of the hydrodynamic device model using high-order non-oscillatory shock capturing algorithms

A micron n+ - n - n+ silicon diode is simulated via the hydrodynamic model for carrier transport. The numerical algorithms employed are for the non-steady case, and a limiting process is used to reach steady state. The simulation employs shock capturing algorithms, and indeed shocks, or very rapid transition regimes, are observed in the transient case for the coupled system, consisting of the potential equation and the conservation equations describing charge, momentum, and energy transfer for the electron carriers. These algorithms, termed essentially nonoscillatory, were successfully applied in other contexts to model the flow in gas dynamics, magnetohydrodynamics, and other physical situations involving the conservation laws in fluid mechanics. The method here is first order in time, but the use of small time steps allows for good accuracy. Runge-Kutta methods allow one to achieve higher accuracy in time if desired. The spatial accuracy is of high order in regions of smoothness.

Fatemi, Emad↗

Error estimates of finite difference methods for the Dirac equation in the massless and nonrelativistic regime

We present four frequently used finite difference methods and establish the error bounds for the discretization of the Dirac equation in the massless and nonrelativistic regime, involving a small dimensionless parameter 0 < ε &NestedLessLess; 1 inversely proportional to the speed of light. In the massless and nonrelativistic regime, the solution exhibits rapid motion in space and is highly oscillatory in time. Specifically, the wavelength of the propagating waves in time is at O(ε), while in space, it is at O(1) with the wave speed at O(ε -1 ). We adopt one leap-frog, two semi-implicit, and one conservative Crank-Nicolson finite difference methods to numerically discretize the Dirac equation in one dimension and establish rigorously the error estimates which depend explicitly on the time step τ, mesh size h, and the small parameter ε. The error bounds indicate that, to obtain the “correct” numerical solution in the massless and nonrelativistic regime, i.e., 0 < ε &NestedLessLess; 1, all these finite difference methods share the same ε-scalability as time step τ = O(ε 3/2 ) and mesh size h = O(ε 1/2 ). A large number of numerical results are reported to verify the error estimates.

97 MATHEMATICS AND COMPUTING↗

Using High-Order Methods on Lower-Order Geometries

The desire to obtain acoustic information from the numerical solution of a nonlinear system of equations is a demanding proposition for a computational algorithm. High-order accuracy is required for the propagation of high-frequency, low-amplitude waves. The accuracy of an algorithm can be compromised by low-order errors that naturally occur in the solution of a particular problem. Such errors arise from two sources: the presence of discontinuities in the flow field or because the geometry on which the problem is defined is not everywhere smooth to the order of the scheme. The performance of high-order accurate essentially non-oscillatory (ENO) schemes on piecewise smooth solutions is well documented. Herein, the performance of these methods on smooth solutions defined on piecewise smooth geometries is investigated. The propagation of sound in a quasi-one-dimensional nozzle is considered as a test case. Some of the issues involved in the extension to two spatial dimensions are discussed.

Casper, Jay↗

Finite-volume application of high-order ENO schemes to two-dimensional boundary-value problems

Finite-volume applications of high-order accurate ENO schemes to two-dimensional boundary-value problems are studied. These schemes achieve high-order spatial accuracy, in smooth regions, by a piecewise polynomial approximation of the solution from cell averages. In addition, this spatial operation involves an adaptive stencil algorithm in order to avoid the oscillatory behavior that is associated with interpolation across steep gradients. High-order TVD Runge-Kutta methods are employed for time integration, thus making these schemes best suited for unsteady problems. Fifth- and sixth-order accurate applications are validated through a grid refinement study involving the solutions of scalar hyperbolic equations. A previously proposed extension for the Euler equations of gas dynamics is tested, including its application to solutions of boundary-value problems involving solid walls and curvilinear coordinates.

Casper, Jay↗

Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces

Solid-liquid interfaces are central to a range of interesting phenomena including catalysis, heterogeneous nucleation, water desalination, and biomolecular assembly. While three-dimensional Fast Force Mapping (3D FFM) has emerged as a technique for resolving interfacial solution structure at the molecular scale, key challenges for data interpretation persist, most notably regarding the influence of the probe on the measured structure. Using the mica-water system as a case study, we investigate the effect of hydrophilic and hydrophobic probes on interfacial solution structure measured by 3D FFM. Data from hydrophilic silicon-based probes are in good agreement with molecular dynamics simulations, wherein the innermost water molecules adsorb preferentially at the surface ditrigonal cavity sites followed by two subsequent hydration layers. In contrast, the hydrophobic carbon-based probes detect vertical oscillatory features, but do not show lateral patterning that matches the underlying mica lattice. At high ionic strength, up to six of these oscillatory features are observed extending 2 nm into the solution phase with an average spacing of 0.29 ± (0.04) nm. Further, we also determine that the repulsive hydration force between mica and the hydrophilic probe depends on the nature and concentration of ions in solution. Specifically, solutions with stronger ion-water and ion-ion interactions increase the interfacial viscosity, which results in a stronger repulsive hydration force as the probe approaches the surface. Based on these observations, we present a scheme for controlling the outcomes of particle attachment and aggregation by varying the solution conditions to tune the hydration force.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High order filtering methods for approximating hyberbolic systems of conservation laws

In the computation of discontinuous solutions of hyperbolic systems of conservation laws, the recently developed essentially non-oscillatory (ENO) schemes appear to be very useful. However, they are computationally costly compared to simple central difference methods. A filtering method which is developed uses simple central differencing of arbitrarily high order accuracy, except when a novel local test indicates the development of spurious oscillations. At these points, the full ENO apparatus is used, maintaining the high order of accuracy, but removing spurious oscillations. Numerical results indicate the success of the method. High order of accuracy was obtained in regions of smooth flow without spurious oscillations for a wide range of problems and a significant speed up of generally a factor of almost three over the full ENO method.

Lafon, F.↗

Practical aspects of spatially high accurate methods

The computational qualities of high order spatially accurate methods for the finite volume solution of the Euler equations are presented. Two dimensional essentially non-oscillatory (ENO), k-exact, and 'dimension by dimension' ENO reconstruction operators are discussed and compared in terms of reconstruction and solution accuracy, computational cost and oscillatory behavior in supersonic flows with shocks. Inherent steady state convergence difficulties are demonstrated for adaptive stencil algorithms. An exact solution to the heat equation is used to determine reconstruction error, and the computational intensity is reflected in operation counts. Standard MUSCL differencing is included for comparison. Numerical experiments presented include the Ringleb flow for numerical accuracy and a shock reflection problem. A vortex-shock interaction demonstrates the ability of the ENO scheme to excel in simulating unsteady high-frequency flow physics.

Godfrey, Andrew G.↗

High Order Approximations for Compressible Fluid Dynamics on Unstructured and Cartesian Meshes

The development of high-order accurate numerical discretization techniques for irregular domains and meshes is often cited as one of the remaining challenges facing the field of computational fluid dynamics. In structural mechanics, the advantages of high-order finite element approximation are widely recognized. This is especially true when high-order element approximation is combined with element refinement (h-p refinement). In computational fluid dynamics, high-order discretization methods are infrequently used in the computation of compressible fluid flow. The hyperbolic nature of the governing equations and the presence of solution discontinuities makes high-order accuracy difficult to achieve. Consequently, second-order accurate methods are still predominately used in industrial applications even though evidence suggests that high-order methods may offer a way to significantly improve the resolution and accuracy for these calculations. To address this important topic, a special course was jointly organized by the Applied Vehicle Technology Panel of NATO's Research and Technology Organization (RTO), the von Karman Institute for Fluid Dynamics, and the Numerical Aerospace Simulation Division at the NASA Ames Research Center. The NATO RTO sponsored course entitled "Higher Order Discretization Methods in Computational Fluid Dynamics" was held September 14-18, 1998 at the von Karman Institute for Fluid Dynamics in Belgium and September 21-25, 1998 at the NASA Ames Research Center in the United States. During this special course, lecturers from Europe and the United States gave a series of comprehensive lectures on advanced topics related to the high-order numerical discretization of partial differential equations with primary emphasis given to computational fluid dynamics (CFD). Additional consideration was given to topics in computational physics such as the high-order discretization of the Hamilton-Jacobi, Helmholtz, and elasticity equations. This volume consists of five articles prepared by the special course lecturers. These articles should be of particular relevance to those readers with an interest in numerical discretization techniques which generalize to very high-order accuracy. The articles of Professors Abgrall and Shu consider the mathematical formulation of high-order accurate finite volume schemes utilizing essentially non-oscillatory (ENO) and weighted essentially non-oscillatory (WENO) reconstruction together with upwind flux evaluation. These formulations are particularly effective in computing numerical solutions of conservation laws containing solution discontinuities. Careful attention is given by the authors to implementational issues and techniques for improving the overall efficiency of these methods. The article of Professor Cockburn discusses the discontinuous Galerkin finite element method. This method naturally extends to high-order accuracy and has an interpretation as a finite volume method. Cockburn addresses two important issues associated with the discontinuous Galerkin method: controlling spurious extrema near solution discontinuities via "limiting" and the extension to second order advective-diffusive equations (joint work with Shu). The articles of Dr. Henderson and Professor Schwab consider the mathematical formulation and implementation of the h-p finite element methods using hierarchical basis functions and adaptive mesh refinement. These methods are particularly useful in computing high-order accurate solutions containing perturbative layers and corner singularities. Additional flexibility is obtained using a mortar FEM technique whereby nonconforming elements are interfaced together. Numerous examples are given by Henderson applying the h-p FEM method to the simulation of turbulence and turbulence transition.

Barth, Timothy↗

Uniformly high order accurate essentially non-oscillatory schemes 3

In this paper (a third in a series) the construction and the analysis of essentially non-oscillatory shock capturing methods for the approximation of hyperbolic conservation laws are presented. Also presented is a hierarchy of high order accurate schemes which generalizes Godunov's scheme and its second order accurate MUSCL extension to arbitrary order of accuracy. The design involves an essentially non-oscillatory piecewise polynomial reconstruction of the solution from its cell averages, time evolution through an approximate solution of the resulting initial value problem, and averaging of this approximate solution over each cell. The reconstruction algorithm is derived from a new interpolation technique that when applied to piecewise smooth data gives high-order accuracy whenever the function is smooth but avoids a Gibbs phenomenon at discontinuities. Unlike standard finite difference methods this procedure uses an adaptive stencil of grid points and consequently the resulting schemes are highly nonlinear.

Harten, A.↗

The Space-Time Conservative Schemes for Large-Scale, Time-Accurate Flow Simulations with Tetrahedral Meshes

Despite decades of development of unstructured mesh methods, high-fidelity time-accurate simulations are still predominantly carried out on structured, or unstructured hexahedral meshes by using high-order finite-difference, weighted essentially non-oscillatory (WENO), or hybrid schemes formed by their combinations. In this work, the space-time conservation element solution element (CESE) method is used to simulate several flow problems including supersonic jet/shock interaction and its impact on launch vehicle acoustics, and direct numerical simulations of turbulent flows using tetrahedral meshes. This paper provides a status report for the continuing development of the space-time conservation element solution element (CESE) numerical and software framework under the Revolutionary Computational Aerosciences (RCA) project. Solution accuracy and large-scale parallel performance of the numerical framework is assessed with the goal of providing a viable paradigm for future high-fidelity flow physics simulations.

Venkatachari, Balaji Shankar↗

Kinetics of Shear-Induced Structural Ordering in Dense Colloids

The macroscopic rheological response of a colloidal solution is highly correlated with the local microscopic structure, as revealed by an in situ Rheo-SAXS experiment with a high temporal resolution. Oscillatory shear can induce a strain-controlled ordering-to-disorder transition, resulting in a shear-thickening process that is different from the normal shear-thickening behavior that is driven by hydrodynamics and particle friction. Here, we reveal that there is a complex time-dependent kinetics toward structural ordering under different applied strains. When the strain amplitude reaches a critical value that starts to induce disordering in the system, the pathway toward the dynamic equilibrium can also become highly non-monotonic. Within the same oscillatory cycle, there is a strong correlation of ordering with different phases of the oscillation, with the system oscillating between two dynamic metastable states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Uniform high order spectral methods for one and two dimensional Euler equations

Uniform high order spectral methods to solve multi-dimensional Euler equations for gas dynamics are discussed. Uniform high order spectral approximations with spectral accuracy in smooth regions of solutions are constructed by introducing the idea of the Essentially Non-Oscillatory (ENO) polynomial interpolations into the spectral methods. The authors present numerical results for the inviscid Burgers' equation, and for the one dimensional Euler equations including the interactions between a shock wave and density disturbance, Sod's and Lax's shock tube problems, and the blast wave problem. The interaction between a Mach 3 two dimensional shock wave and a rotating vortex is simulated.

Cai, Wei↗