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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 523 records · Page 29

Enforcing global constraints for the dispersion closure problem: τ 2 -SIMPLE algorithm

Permeability and effective dispersion tensors are critical parameters to characterize flow and transport in porous media at the continuum scale. Homogenization theory defines a framework in which such effective properties are first computed from solving a closure problem in a repeating unit cell of the periodic microstructure and then used in a macroscopic formulation for efficient computation. The closure problem is formulated as a local boundary value problem subjected to global constraints, which guarantee the uniqueness of the solution and can be difficult to satisfy for complex geometries and at high flow conditions. These constraints also ensure that pore-scale pressure, velocity, and concentration fields can be accurately reconstructed from the closure variable. Building on a previous work, here we present a framework that allows to satisfy global constraints associated to both the permeability and the dispersion closure problems by introducing two artificial time scales. The algorithm, called τ 2 -SIMPLE, computes both permeability and effective dispersion given an arbitrarily complex geometry and flow condition. Furthermore, this algorithm is demonstrated to be accurate for both 2D and 3D geometries across varying flow conditions, and thus it can be used to quickly characterize effective properties from porous media images in many applications.

97 MATHEMATICS AND COMPUTING↗

Position Papers for Inverse Methods for Complex Systems under Uncertainty Workshop

The ability to solve inverse problems – inferring unknown parameters, structures, or states of a system from observed data – is essential for advancing scientific discovery and innovation capabilities for the DOE mission. Basic research needs and challenges are particularly acute in emerging areas such as the interactive, data-driven, modeling and simulation of digital twins; decision support for experiments at DOE scientific user facilities; and for other complex systems and workflows. Inverse problems are at the heart of understanding and controlling complex systems due to factors such as observational data with varying modalities and fidelities, inherent uncertainties in physical measurements and numerical models, and the computational demands of rapid and high-fidelity simulations. The convergence of recent scientific computing trends – scientific machine learning, artificial intelligence, and computing advances such as exascale computing – is creating unprecedented opportunities. These advancements offer the potential to revolutionize how we approach inverse problems to extract actionable insights with the required level of accuracy and computational efficiency. This workshop and the Call for Position Papers are vital steps in bringing together experts to collectively explore and identify the new computational and mathematical directions needed in inverse methods for complex systems under uncertainty.

97 MATHEMATICS AND COMPUTING↗

Experimental feasibility of the airborne measurement of absolute oil fluorescence spectral conversion efficiency

Airborne lidar oil spill experiments carried out to determine the practicability of the AOFSCE (absolute oil fluorescence spectral conversion efficiency) computational model are described. The results reveal that the model is suitable over a considerable range of oil film thicknesses provided the fluorescence efficiency of the oil does not approach the minimum detection sensitivity limitations of the lidar system. Separate airborne lidar experiments to demonstrate measurement of the water column Raman conversion efficiency are also conducted to ascertain the ultimate feasibility of converting such relative oil fluorescence to absolute values. Whereas the AOFSCE model is seen as highly promising, further airborne water column Raman conversion efficiency experiments with improved temporal or depth-resolved waveform calibration and software deconvolution techniques are thought necessary for a final determination of suitability.

Hoge, F. E.↗

Improved Depiction Of Computed Unsteady Flows

PLOT4D and STREAKER programs increase ease of production and utility of animated depictions of unsteady flows simulated numerically by advanced computational fluid dynamics. Programs developed to maximize information displayed while minimizing amount stored. PLOT4D, an extended version of PLOT3D, used to depict steady three-dimensional flows, incorporates features making it more computationally efficient than to visualize unsteady flow as succession of steady flows, animating frame by frame. PLOT4D postprocesses numerical output of fluid-dynamical computation into maps of flow quantities on two-coordinate surfaces depicting cut through flow field or conform to body surface. STREAKER generates streaklines, close approximations of patterns traced by streams of dye or smoke released into simulated flows. Streaklines defined via spatial succession of endpoints of pathlines of massless particles released into flow. STREAKER computes endpoints by fourth-order Runge-Kutta integration of velocity vectors.

Smith, Merritt H.↗

Recursive time-varying filter banks for subband image coding

Filter banks and wavelet decompositions that employ recursive filters have been considered previously and are recognized for their efficiency in partitioning the frequency spectrum. This paper presents an analysis of a new infinite impulse response (IIR) filter bank in which these computationally efficient filters may be changed adaptively in response to the input. The filter bank is presented and discussed in the context of finite-support signals with the intended application in subband image coding. In the absence of quantization errors, exact reconstruction can be achieved and by the proper choice of an adaptation scheme, it is shown that IIR time-varying filter banks can yield improvement over conventional ones.

Smith, Mark J. T.↗

Description and use of LSODE, the Livermore Solver for Ordinary Differential Equations

LSODE, the Livermore Solver for Ordinary Differential Equations, is a package of FORTRAN subroutines designed for the numerical solution of the initial value problem for a system of ordinary differential equations. It is particularly well suited for 'stiff' differential systems, for which the backward differentiation formula method of orders 1 to 5 is provided. The code includes the Adams-Moulton method of orders 1 to 12, so it can be used for nonstiff problems as well. In addition, the user can easily switch methods to increase computational efficiency for problems that change character. For both methods a variety of corrector iteration techniques is included in the code. Also, to minimize computational work, both the step size and method order are varied dynamically. This report presents complete descriptions of the code and integration methods, including their implementation. It also provides a detailed guide to the use of the code, as well as an illustrative example problem.

Radhakrishnan, Krishnan↗

Modeling composite and fluffy grains: The effects of porosity

Recent studies of interplanetary and interstellar dust provide evidence that cosmic dust grains are fluffy, composite objects, highlighting the need for models of the electromagnetic scattering by these grains. Effective medium theory (EMT) with Mie-type series solutions has been used to explore the effects of porosity which would be important in composite dust particles. While this indirect approach is both flexible and computationally efficient, it is not necessarily a good approximation. The need for EMT and its rather restrictive assumptions may be circumvented through a direct computation of the scattering properties via finite element methods, such as the discrete dipole approximation (DDA). Recently, the utility of the DDA method has been advanced significantly through improvements in theory, in numerical algorithms, and in computer hardware. Extensive calculations with the DDA method are used here to examine more directly the effects of porosity. A particular emphasis is placed upon developing a valid methodology. For both solid and porous targets we establish both numerical and physical convergence properties over the range of size parameter that is required for our study. DDA cross sections for grains with a range of porosity are compared to those computed by the EMT/series expansion technique to examine the applicability of several mixing rules, including two extensions of the Bruggeman rule. We show that for particles with Rayleigh vacuum inclusions, the extension proposed by Rouleau & Martin is quite successful. We also investigate the effects of larger, non-Rayleigh vacuum inclusions for various levels of porosity and find that they can be significant.

Wolff, Michael J.↗

A Parallel Incompressible Navier-Stokes Solver with Multigrid Iterations

We developed a parallel, numerically accurate and stable, and computationally efficient finate-difference incompressible Navier-Stokes (N-S) fluid flow solver. The solver runs on both sequential and massively parallel computers. The numerical method used here is a second-order projection method on a staggered grid. The code is highly modular and it can be used either as a stand-alone flow solver and or a template code which can be adapted or expanded to a specific application. Numerical results and parallel performances of our code on Intel Delta and Paragon are reported.

Navier-Stokes solver↗

Bulk-Flow Analysis of Hybrid Thrust Bearings for Advanced Cryogenic Turbopumps

A bulk-flow analysis and computer program for prediction of the static load performance and dynamic force coefficients of angled injection, orifice-compensated hydrostatic/hydrodynamic thrust bearings have been completed. The product of the research is an efficient computational tool for the design of high-speed thrust bearings for cryogenic fluid turbopumps. The study addresses the needs of a growing technology that requires of reliable fluid film bearings to provide the maximum operating life with optimum controllable rotordynamic characteristics at the lowest cost. The motion of a cryogenic fluid on the thin film lands of a thrust bearing is governed by a set of bulk-flow mass and momentum conservation and energy transport equations. Mass flow conservation and a simple model for momentum transport within the hydrostatic bearing recesses are also accounted for. The bulk-flow model includes flow turbulence with fluid inertia advection, Coriolis and centrifugal acceleration effects on the bearing recesses and film lands. The cryogenic fluid properties are obtained from realistic thermophysical equations of state. Turbulent bulk-flow shear parameters are based on Hirs' model with Moody's friction factor equations allowing a simple simulation for machined bearing surface roughness. A perturbation analysis leads to zeroth-order nonlinear equations governing the fluid flow for the thrust bearing operating at a static equilibrium position, and first-order linear equations describing the perturbed fluid flow for small amplitude shaft motions in the axial direction. Numerical solution to the zeroth-order flow field equations renders the bearing flow rate, thrust load, drag torque and power dissipation. Solution to the first-order equations determines the axial stiffness, damping and inertia force coefficients. The computational method uses well established algorithms and generic subprograms available from prior developments. The Fortran9O computer program hydrothrust runs on a Windows 95/NT personal computer. The program, help files and examples are licensed by Texas A&M University Technology License Office. The study of the static and dynamic performance of two hydrostatic/hydrodynamic bearings demonstrates the importance of centrifugal and advection fluid inertia effects for operation at high rotational speeds. The first example considers a conceptual hydrostatic thrust bearing for an advanced liquid hydrogen turbopump operating at 170,000 rpm. The large axial stiffness and damping coefficients of the bearing should provide accurate control and axial positioning of the turbopump and also allow for unshrouded impellers, therefore increasing the overall pump efficiency. The second bearing uses a refrigerant R134a, and its application in oil-free air conditioning compressors is of great technological importance and commercial value. The computed predictions reveal that the LH2 bearing load capacity and flow rate increase with the recess pressure (i.e. increasing orifice diameters). The bearing axial stiffness has a maximum for a recess pressure rati of approx. 0.55. while the axial damping coefficient decreases as the recess pressure ratio increases. The computer results from three flow models are compared. These models are a) inertialess, b) fluid inertia at recess edges only, and c) full fluid inertia at both recess edges and film lands. The full inertia model shows the lowest flow rates, axial load capacity and stiffness coefficient but on the other hand renders the largest damping coefficients and inertia coefficients. The most important findings are related to the reduction of the outflow through the inner radius and the appearance of subambient pressures. The performance of the refrigerant hybrid thrust bearing is evaluated at two operating speeds and pressure drops. The computed results are presented in dimensionless form to evidence consistent trends in the bearing performance characteristics. As the applied axial load increases, the bearing film thickness and flow rate decrease while the recess pressure increases. The axial stiffness coefficient shows a maximum for a certain intermediate load while the damping coefficient steadily increases. The computed results evidence the paramount of centrifugal fluid inertia at low recess pressures (i.e. low loads), and where there is actually an inflow through the bearing inner diameter, accompanied by subambient pressures just downstream of the bearing recess edge. These results are solely due to centrifugal fluid inertia and advection transport effects. Recommendations include the extension of the computer program to handle flexure pivot tilting pad hybrid bearings and the ability to calculate moment coefficients for shaft angular misalignments.

SanAndres, Luis↗

A High-Efficiency Delayed Update Algorithm for Evaluating Slater Determinants in Quantum Monte Carlo

For quantum Monte Carlo simulations of molecular systems or supercells with thousands of electrons, matrix operations related to Slater determinants lead the computational cost. McDaniel et al. [J. Chem. Phys. 2017, 147, 174107] proposed a delayed update algorithm to increase computational efficiency by using matrix–matrix multiplication when updating the inverse matrices of Slater determinants. However, preparing intermediate matrices for applying the Sherman–Morrison–Woodbury formula remained a bottleneck. Here, in this work, we introduce an improved algorithm for CPUs and GPUs that (1) reduces this bottleneck by iteratively updating the intermediate matrices and (2) is efficient at any acceptance ratio, with no cost for rejected moves on CPUs and minimal cost on GPUs. We show the full scheme of integrating the delayed update algorithm into a single-electron move. The high efficiency of our algorithm is demonstrated on CPUs and GPUs for a 512 atom/6144 valence electron calculation, with 12× and 2× overall speed-up compared to traditional rank-1 update schemes in diffusion quantum Monte Carlo, respectively.

Luo, Ye [Argonne National Laboratory (ANL), Argonn↗

Numerical Simulation of Turbulent MHD Flows Using an Iterative PNS Algorithm

A new parabolized Navier-Stokes (PNS) algorithm has been developed to efficiently compute magnetohydrodynamic (MHD) flows in the low magnetic Reynolds number regime. In this regime, the electrical conductivity is low and the induced magnetic field is negligible compared to the applied magnetic field. The MHD effects are modeled by introducing source terms into the PNS equation which can then be solved in a very efficient manner. To account for upstream (elliptic) effects, the flowfields are computed using multiple streamwise sweeps with an iterated PNS algorithm. Turbulence has been included by modifying the Baldwin-Lomax turbulence model to account for MHD effects. The new algorithm has been used to compute both laminar and turbulent, supersonic, MHD flows over flat plates and supersonic viscous flows in a rectangular MHD accelerator. The present results are in excellent agreement with previous complete Navier-Stokes calculations.

Kato, Hiromasa↗

Probabilistic simulation of multi-scale composite behavior

A methodology is developed to computationally assess the probabilistic composite material properties at all composite scale levels due to the uncertainties in the constituent (fiber and matrix) properties and in the fabrication process variables. The methodology is computationally efficient for simulating the probability distributions of material properties. The sensitivity of the probabilistic composite material property to each random variable is determined. This information can be used to reduce undesirable uncertainties in material properties at the macro scale of the composite by reducing the uncertainties in the most influential random variables at the micro scale. This methodology was implemented into the computer code PICAN (Probabilistic Integrated Composite ANalyzer). The accuracy and efficiency of this methodology are demonstrated by simulating the uncertainties in the material properties of a typical laminate and comparing the results with the Monte Carlo simulation method. The experimental data of composite material properties at all scales fall within the scatters predicted by PICAN.

Liaw, D. G.↗

Computation of high resolution unsteady airloads using a constant vorticity contour free wake model

Recent work in the study of helicopter aerodynamic loading for acoustics applications has involved research on the development of an exceptionally efficient simulation of the velocity field induced by the rotor's vortex wake. This paper summarizes the work to date on the development of this analysis, which builds on the refined constant vorticity contour (CVC) free wake model recently developed for application to the study of vibratory loading. The particular focus of this paper is on demonstrations of a reconstruction approach that efficiently computes both the flow fields and airloads induced by CVC wakes on lifting rotor blades. Results of recent calculations on both main rotor and tail rotors are presented. These calculations show that by employing flow field reconstruction it is possible to apply the CVC wake analysis with temporal and spatial resolution suitable for acoustics applications while reducing the computation time required by one to two orders of magnitude relative to the direct calculations used in traditional methods.

Quackenbush, T. R.↗

An initial investigation into methods of computing transonic aerodynamics sensitivity coefficients

Based upon the program outlined in the modified proposal, the initial effort has concentrated on developing the quasi-analytical approach for determining aerodynamic influence coefficients. In addition, in order to keep these initial efforts computationally efficient and straightforward, it was decided to first consider only two-dimensional flow and to model the problem using the transonic small perturbation equation with surface boundary conditions applied along the slit. The small perturbation equation was selected instead of the full potential equation because it permits the capturing of important nonlinear physical phenomena while being by comparison easy to handle from a coding standpoint. Consequently, the initial objectives were: (1) investigate the feasibility of using the quasi-analytical approach for determining aerodynamic sensitivity coefficients in the transonic regime; (2) determine the accuracy of the quasi-analytical approach by comparing results to those computed using finite difference techniques; and (3) investigate efficient methods for solving the large set of equations associated with the quasi-analytical approach.

Carlson, Leland A.↗

Probabilistic Simulation of Multi-Scale Composite Behavior

A methodology is developed to computationally assess the non-deterministic composite response at all composite scales (from micro to structural) due to the uncertainties in the constituent (fiber and matrix) properties, in the fabrication process and in structural variables (primitive variables). The methodology is computationally efficient for simulating the probability distributions of composite behavior, such as material properties, laminate and structural responses. Bi-products of the methodology are probabilistic sensitivities of the composite primitive variables. The methodology has been implemented into the computer codes PICAN (Probabilistic Integrated Composite ANalyzer) and IPACS (Integrated Probabilistic Assessment of Composite Structures). The accuracy and efficiency of this methodology are demonstrated by simulating the uncertainties in composite typical laminates and comparing the results with the Monte Carlo simulation method. Available experimental data of composite laminate behavior at all scales fall within the scatters predicted by PICAN. Multi-scaling is extended to simulate probabilistic thermo-mechanical fatigue and to simulate the probabilistic design of a composite redome in order to illustrate its versatility. Results show that probabilistic fatigue can be simulated for different temperature amplitudes and for different cyclic stress magnitudes. Results also show that laminate configurations can be selected to increase the redome reliability by several orders of magnitude without increasing the laminate thickness--a unique feature of structural composites. The old reference denotes that nothing fundamental has been done since that time.

Chamis, Christos C.↗

Hierarchical transfer learning: an agile and equitable strategy for machine-learning interatomic models

Machine-learned interatomic models are growing in popularity due to their ability to afford near quantum-accurate predictions for complex phenomena with orders-of-magnitude greater computational efficiency. However, these models struggle when applied to systems of many element types due to the approximately exponential increase in number of parameters that must be determined. To mitigate this challenge, we present a new hierarchical transfer learning approach that allows the fitting problem to be decomposed into smaller independent and reusable parameter blocks that enable development of explicitly chemically extensible ML-IAM. Application of this strategy is demonstrated for C and N mixtures under conditions ranging from nominally ambient to ~10,000 K and 200 GPa for compositions from 0 to 100% N. Ultimately, this strategy makes model generation for chemically complex systems more tractable and efficient, facilitates comprehensive model validation, and makes ML-IAM development for problems of this nature more accessible to users with limited access to extreme computing infrastructure.

Lindsey, Rebecca K. [Univ. of Michigan, Ann Arbor,↗

Mapping between parallel processor structures and programs

This paper reports some ongoing research efforts at Stanford in allocation of parallel processing resources. Both processor structures and program structures have their own characteristics. Resource allocation binds the two structures during program execution. The mapping problem determines what processor structure and program structure may be combined to obtain maximum speedup. Three approaches to this mapping problem are considered. Two important factors, granularity and interaction delay, are also considered. A new hierarchical approach to structure definition is outlined. Effective and efficient tools are necessary for the study of the mapping problem. A fast turn-around simulation environment developed for investigating partition strategies for distributed computations and a computationally efficient method to predict performance of parallel processor structures are described.

Ngai, Tin-Fook↗

Inverse FEM for Full-Field Reconstruction of Elastic Deformations in Shear Deformable Plates and Shells

The inverse problem of real-time reconstruction of full-field structural displacements is addressed through the application of a new variational formulation leading to versatile, robust and computationally efficient inverse shell finite element analysis. Utilizing surface strain measurements from strain sensors mounted on the load-carrying structural components, the methodology enables accurate computations of the three-dimensional displacement field. This high fidelity computational technology is essential for providing feedback to the actuation and control systems of the next generation of aerospace vehicles.

Tessler, Alexander↗