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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Cone-grid scheme for solving hyperbolic systems of conservation laws and one application

In this work, we introduce a new numerical method, the so-called cone-grid scheme for solving hyperbolic systems of conservation laws. The formulation and the theoretical analysis for this scheme are slightly simpler than other algorithms. Simultaneously, our technique leads to a more efficacious numerical scheme. The Riemann solution is the basic ingredient for this scheme. We also give the main application of this technique, namely the global weak solutions for the one-dimensional model prescribes heat conduction in solids at low temperature, which called phonon–Bose model. This system consists of a conservation equation for the energy density and the heat flux. The scheme also satisfies positivity. The cone-grid scheme was compared with exact solution by three numerical examples, where explicit solutions are known. These numerical results verify the accuracy of the proposed scheme qualitatively and quantitatively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Fast calculation of diffraction patterns from an ensemble of aligned molecules

We report an algorithm to calculate electron diffraction patterns for molecules with anisotropic angular distribution, which is significantly faster than existing methods. The algorithm uses a transform to convert the molecular orientation distribution, which is a function of three Euler angles, to the atom-pair distribution functions which depend on the polar and azimuthal angles. The diffraction signal can then be calculated from the atom-pair distributions. We demonstrate the computation method numerically by calculating electron diffraction patterns for a symmetric top molecule (trifluoroiodomethane) and an asymmetric top molecule (formaldehyde) and show that it reduces the calculation time by approximately two orders of magnitude compared to the standard brute-force method. Here, the method can also be applied to the calculation of x-ray diffraction patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1990

3D Euler analysis of ducted propfan flowfields

A numerical method is presented for predicting the steady inviscid flow through a ducted propfan based on a time-marching solution of the three-dimensional Euler equations. A four-stage multiple-block Runge-Kutta finite volume numerical technique, utilizing implicit residual smoothing and a blended second and fourth difference dissipation, is applied to predict the transonic flowfield about both single-rotation and counter-rotations ducted rotors. Counter-rotation predictions are based on an average-passage system of equations approach. Calculations are performed for both a single sheared H-type grid system and a multiple-block grid system incorporating a C-type grid about the cowl. Numerical results are compared with experimental data for two cases: a low speed ducted propeller and a 1.15 pressure ratio fan stage.

Hall, Edward J.↗
NASA NTRS2015

A Survey of the Isentropic Euler Vortex Problem Using High-Order Methods

The flux reconstruction (FR) method offers a simple, efficient, and easy to implement method, and it has been shown to equate to a differential approach to discontinuous Galerkin (DG) methods. The FR method is also accurate to an arbitrary order and the isentropic Euler vortex problem is used here to empirically verify this claim. This problem is widely used in computational fluid dynamics (CFD) to verify the accuracy of a given numerical method due to its simplicity and known exact solution at any given time. While verifying our FR solver, multiple obstacles emerged that prevented us from achieving the expected order of accuracy over short and long amounts of simulation time. It was found that these complications stemmed from a few overlooked details in the original problem definition combined with the FR and DG methods achieving high-accuracy with minimal dissipation. This paper is intended to consolidate the many versions of the vortex problem found in literature and to highlight some of the consequences if these overlooked details remain neglected.

High-Order↗
DOE OSTI2013

Evaluation of Analytical and Numerical Techniques for Defining the Radius of Influence for an Open-Loop Ground Source Heat Pump System

In an open-loop groundwater heat pump (GHP) system, groundwater is extracted, run through a heat exchanger, and injected back into the ground, resulting in no mass balance changes to the flow system. Although the groundwater use is non-consumptive, the withdrawal and injection of groundwater may cause negative hydraulic and thermal impacts to the flow system. Because GHP is a relatively new technology and regulatory guidelines for determining environmental impacts for GHPs may not exist, consumptive use metrics may need to be used for permit applications. For consumptive use permits, a radius of influence is often used, which is defined as the radius beyond which hydraulic impacts to the system are considered negligible. In this paper, the hydraulic radius of influence concept was examined using analytical and numerical methods for a non-consumptive GHP system in southeastern Washington State. At this location, the primary hydraulic concerns were impacts to nearby contaminant plumes and a water supply well field. The results of this study showed that the analytical techniques with idealized radial flow were generally unsuited because they over predicted the influence of the well system. The numerical techniques yielded more reasonable results because they could account for aquifer heterogeneities and flow boundaries. In particular, the use of a capture zone analysis was identified as the best method for determining potential changes in current contaminant plume trajectories. The capture zone analysis is a more quantitative and reliable tool for determining the radius of influence with a greater accuracy and better insight for a non-consumptive GHP assessment.

GHPs↗
DOE OSTI2014

Large-eddy simulation of turbulent cavitating flow in a micro channel

Large-eddy simulations (LES) of cavitating flow of a Diesel-fuel-like fluid in a generic throttle geometry are presented. Two-phase regions are modeled by a parameter-free thermodynamic equilibrium mixture model, and compressibility of the liquid and the liquid-vapor mixture is taken into account. The Adaptive Local Deconvolution Method (ALDM), adapted for cavitating flows, is employed for discretizing the convective terms of the Navier-Stokes equations for the homogeneous mixture. ALDM is a finite-volume-based implicit LES approach that merges physically motivated turbulence modeling and numerical discretization. Validation of the numerical method is performed for a cavitating turbulent mixing layer. Comparisons with experimental data of the throttle flow at two different operating conditions are presented. The LES with the employed cavitation modeling predicts relevant flow and cavitation features accurately within the uncertainty range of the experiment. The turbulence structure of the flow is further analyzed with an emphasis on the interaction between cavitation and coherent motion, and on the statistically averaged-flow evolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions

When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) become the fundamental excitations in the system. The mixing between the light and matter characters modifies the photophysical and photochemical properties. Notably, it was reported that these polaritons can be employed to control photochemical reactions, charge and energy transfer, and other processes. In addition, according to recent studies, vibrational strong coupling can be employed to resonantly enhance the thermally-activated chemical reactions. In this work, a theoretical model and an efficient numerical method for studying the dynamics of molecules strongly interacting with quantum light are developed based on nonadiabatic excited-state molecular dynamics. The methodology was employed to study the cis-trans photoisomerization of a realistic molecule in a cavity. Numerical simulations demonstrate that the photochemical reactions can be controlled by tuning the properties of the cavity. In the calculated example, the isomerization is suppressed when polaritonic states develop a local minimum on the lower polaritonic state. Moreover, the observed reduction of isomerization is tunable via the photon energy and light-molecule coupling strength. However, the fluctuation in the transition dipole screens the effect of light-matter, which makes it harder to tune the photochemical properties via the coupling strength. These insights gained from this study suggest quantum control of photochemical reactions is possible by specially designed photonic or plasmonic cavities.

36 MATERIALS SCIENCE↗
DOE OSTI2018

TomoBank: a tomographic data repository for computational x-ray science

There is a widening gap between the fast advancement of computational methods for tomographic reconstruction and their successful implementation in production software at various synchrotron facilities. This is due in part to the lack of readily available instrument datasets and phantoms representative of real materials for validation and comparison of new numerical methods. Recent advancements in detector technology made sub-second and multi-energy tomographic data collection possible [1], but also increased the demand to develop new reconstruction methods able to handle in-situ [2] and dynamic systems [3] that can be quickly incorporated in beamline production software [4]. The X-ray Tomography Data Bank, tomoBank, provides a repository of experimental and simulated datasets with the aim to foster collaboration among computational scientists, beamline scientists, and experimentalists and to accelerate the development and implementation of tomographic reconstruction methods for synchrotron facility production software by providing easy access to challenging dataset and their descriptors.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
NASA NTRS1983

Design procedures for compressor blades

The conventional methods for the design of the blades in the case of axial turbomachines are considered, taking into account difficulties concerning the determination of optimal blade profiles. These difficulties have been partly overcome as a consequence of the introduction of new numerical methods during the last few years. It is pointed out that, in the case of the subsonic range, a new procedure is now available for the determination of the form of blade profile on the basis of a given velocity distribution on the profile surface. The search for a profile form with favorable characteristics is consequently transformed into a search for a favorable velocity or pressure distribution on the blade. The distribution of velocities depends to a large degree on the characteristics of the profile boundary layers. The considered concept is not new. However, its practical implementation has only recently become possible. The employment of the new design procedure is illustrated with the aid of an example involving a concrete design problem.

Starken, H.↗
NASA NTRS1996

The Effect of Strain Rate on the Evolution of Plane Wakes Subjected to Irrotational Strains

Direct numerical simulations of time-evolving turbulent plane wakes developing in the presence of irrotational plane strain applied at three different strain rates have been generated. The strain geometry is such that the flow is compressed in the streamwise direction and expanded in the cross-stream direction with the spanwise direction being unstrained. This geometry is the temporally evolving analogue of a spatially evolving wake in an adverse pressure gradient. A pseudospectral numerical method with up to 16 million modes is used to solve the equations in a reference frame moving with the irrotational strain. The initial condition for each simulation is taken from a previous turbulent self-similar plane wake direct numerical simulation at a velocity deficit Reynolds number, Re, of about 2,000. Although the evolutions of many statistics are nearly collapsed when plotted against total strain, there are some differences owing to the different strain rate histories. The impact of strain-rate on the wake spreading rate, the peak velocity deficit, the Reynolds stress profiles, and the flow structure is examined.

Rogers, Michael M.↗
NASA NTRS1995

The Evolution of Plane Wakes Subjected to Irrotational Strains

Three direct numerical simulations of time-evolving turbulent plane wakes developing in the presence of various irrotational plane strains have been generated. A pseudospectral numerical method with up to 26 million modes is used to solve the equations in a reference frame moving with the irrotational strain. The initial condition for each simulation is taken from a previous turbulent self-similar plane wake direct numerical simulation at a velocity deficit Reynolds number, Re, of about 2000. Three different plane strains (of the same magnitude) are imposed. In the first two simulations the strain is in a plane normal to the streamwise wake direction (the two cases having strain of opposite sign); in the third the wake is compressed in the streamwise direction and stretched in the inhomogeneous cross-stream direction. The two flows that are stretched in the cross-stream direction experience an exponential increase of Re; flow visualization indicates many small-scale vortices with little or no organized large-scale structure. In the flow that is compressed in the cross-stream direction Re decays exponentially and the layer appears to be relaminarizing. The evolution of several turbulence statistics in each of these flows is examined.

Rogers, M. R.↗
NASA NTRS1997

Reynolds Stress Balance in Plane Wakes Subjected to Irrotational Strains

Direct numerical simulations of time-evolving turbulent plane wakes developing in the presence of various irrotational plane strains have been generated. A pseudospectral numerical method with up to 25 million modes is used to solve the equations in a reference frame moving with the irrotational strain. The initial condition for each simulation is taken from a previous turbulent self-similar plane wake direct numerical simulation at a velocity deficit Reynolds number, R(sub e), of about 2,000. All the terms in the equations governing the evolution of the Reynolds stresses have been calculated. The relative importance of the various terms is examined for the different strain geometries and the behavior of the individual terms is used to better assess whether the strained wakes are evolving self-similarly.

Rogers, Miichael M.↗
DOE OSTI2014

Improved performance of HgCdTe infrared detector focal plane arrays by modulating light field based on photonic crystal structure

An HgCdTe long-wavelength infrared focal plane array photodetector is proposed by modulating light distributions based on the photonic crystal. It is shown that a promising prospect of improving performance is better light harvest and dark current limitation. To optimize the photon field distributions of the HgCdTe-based photonic crystal structure, a numerical method is built by combining the finite-element modeling and the finite-difference time-domain simulation. The optical and electrical characteristics of designed HgCdTe mid-wavelength and long-wavelength photon-trapping infrared detector focal plane arrays are obtained numerically. The results indicate that the photon crystal structure, which is entirely compatible with the large infrared focal plane arrays, can significantly reduce the dark current without degrading the quantum efficiency compared to the regular mesa or planar structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Adaptive rotating-wave approximation for driven open quantum systems

We present a numerical method to approximate the long-time asymptotic solution $\rho_\infty(t)$ to the Lindblad master equation for an open quantum system under the influence of an external drive. The proposed scheme uses perturbation theory to rank individual drive terms according to their dynamical relevance, and adaptively determines an effective Hamiltonian. In the constructed rotating frame, $\rho_\infty$ is approximated by a time-independent, nonequilibrium steady-state. This steady-state can be computed with much better numerical efficiency than asymptotic long-time evolution of the system in the lab frame. We illustrate the use of this method by simulating recent transmission measurements of the heavy-fluxonium device, for which ordinary time-dependent simulations are severely challenging due to the presence of metastable states with lifetimes of the order of milliseconds.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Progress on Understanding Rayleigh–Taylor Flow and Mixing Using Synergy Between Simulation, Modeling, and Experiment

Simultaneous advances in numerical methods and computing, theoretical techniques, and experimental diagnostics have all led independently to better understanding of Rayleigh–Taylor (RT) instability, turbulence, and mixing. In particular, experiments have provided significant motivation for many simulation and modeling studies, as well as validation data. Numerical simulations have also provided data that is not currently measurable or very difficult to measure accurately in RT unstable flows. Thus, simulations have also motivated new measurements in this class of buoyancy-driven flows. This overview discusses simulation and modeling studies synergistic with experiments and examples of how experiments have motivated simulations and models of RT instability, flow, and mixing. First, a brief summary of measured experimental and calculated simulation quantities, of experimental approaches, and of issues and challenges in the simulation and modeling of RT experiments is presented. Implicit large-eddy, direct numerical, and large-eddy simulations validated using RT experimental data are then discussed. This is followed by a discussion of modeling using analytical, modal, buoyancy–drag, and turbulent transport models of RT mixing experiments. The discussion will focus on three-dimensional RT mixing arising from multimode perturbations. Finally, this focused review concludes with a perspective on future simulation, modeling, and experimental directions for further research. Research in simulation and modeling of RT unstable flows, coupled with experiments, has made significant progress over the past several decades. This overview serves as an opportunity to both discuss progress and to stimulate future research on simulation and modeling of this unique class of hydrodynamically unstable turbulent flows.

42 ENGINEERING↗
NASA NTRS1999

Reactions and Surface Transformations of a Bone-Bioactive Material in a Simulated Microgravity Environment

A comprehensive program to investigate the expeditious in vitro formation of three-dimensional bone-like tissue is currently underway at the University of Pennsylvania. The study reported here forms a part of that program. Three-dimensional bone-like tissue structures may be grown under the simulated microgravity conditions of NASA designed Rotating Wall Bioreactor Vessels (RWV's). Such tissue growth will have wide clinical applications. In addition, an understanding of the fundamental changes that occur to bone cells under simulated microgravity would yield important information that will help in preventing or minimizing astronaut bone loss, a major health issue with travel or stay in space over long periods of time. The growth of three-dimensional bone-like tissue structures in RWV's is facilitated by the use of microcarriers which provide structural support. If the microcarrier material additionally promotes bone cell growth, then it is particularly advantageous to employ such microcarriers. We have found that reactive, bone-bioactive glass (BBG) is an attractive candidate for use as microcarrier material. Specifically, it has been found that BBG containing Ca- and P- oxides upregulates osteoprogenitor cells to osteoblasts. This effect on cells is preceded by BBG reactions in solution which result in the formation of a Ca-P surface layer. This surface further transforms to a bone-like mineral (i.e., carbonated crystalline hydroxyapatite (c-HA)). At normal gravity, time-dependent, immersion-induced BBG reactions and transformations are greatly affected both by variations in the composition of the milieu in which the glass is immersed and on the immersion conditions. However, the nature of BBG reactions and phase transformations under the simulated microgravity conditions of RWV's are unknown, and must be understood in order to successfully use BBG as microcarrier material in RWV'S. In this paper, we report some of our recent findings in this regard using experimental and numerical methods. BBG composition 45S5, the most reactive among known bone-bioactive glasses, was chosen for the study. BBG 45S5 behavior in physiological solutions was tested in simulated microgravity and compared with that at normal gravity. On the basis of our numerical study, we have chosen the BBG granule size to be in the range 40-70 microns, and a RWV rotational speed of 10 rpm. Our numerical study has shown that these parameters enable the microcarrier to remain suspended in the medium without experiencing collisions with the wall of the vessel. Immersion-induced changes in the solution composition and the material surface were analyzed after immersion.

Radin, S.↗
NASA NTRS2001

Designing Adaptive Low-Dissipative High Order Schemes for Long-Time Integrations

A general framework for the design of adaptive low-dissipative high order schemes is presented. It encompasses a rather complete treatment of the numerical approach based on four integrated design criteria: (1) For stability considerations, condition the governing equations before the application of the appropriate numerical scheme whenever it is possible; (2) For consistency, compatible schemes that possess stability properties, including physical and numerical boundary condition treatments, similar to those of the discrete analogue of the continuum are preferred; (3) For the minimization of numerical dissipation contamination, efficient and adaptive numerical dissipation control to further improve nonlinear stability and accuracy should be used; and (4) For practical considerations, the numerical approach should be efficient and applicable to general geometries, and an efficient and reliable dynamic grid adaptation should be used if necessary. These design criteria are, in general, very useful to a wide spectrum of flow simulations. However, the demand on the overall numerical approach for nonlinear stability and accuracy is much more stringent for long-time integration of complex multiscale viscous shock/shear/turbulence/acoustics interactions and numerical combustion. Robust classical numerical methods for less complex flow physics are not suitable or practical for such applications. The present approach is designed expressly to address such flow problems, especially unsteady flows. The minimization of employing very fine grids to overcome the production of spurious numerical solutions and/or instability due to under-resolved grids is also sought. The incremental studies to illustrate the performance of the approach are summarized. Extensive testing and full implementation of the approach is forthcoming. The results shown so far are very encouraging.

Yee, Helen C.↗
DOE OSTI2023

Mean Flow from Phase Averages in the 2D Boussinesq Equations

The atmosphere and ocean are described by highly oscillatory PDEs that challenge both our understanding of their dynamics and their numerical approximation. This paper presents a preliminary numerical study of one type of phase averaging applied to mean flows in the 2D Boussinesq equations that also has application to numerical methods. The phase averaging technique, well-known in dynamical systems theory, relies on a mapping using the exponential operator, and then an averaging over the phase. The exponential operator has connections to the Craya–Herring basis pioneered by Jack Herring to study the fluid dynamics of oscillatory, nonlinear fluid dynamics. In this paper, we perform numerical experiments to study the effect of this averaging technique on the time evolution of the solution. We explore its potential as a definition for mean flows. We also show that, as expected from theory, the phase-averaging method can reduce the magnitude of the time rate of change in the PDEs, making them potentially suitable for time stepping methods.

Wingate, Beth A.↗