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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

High Order Discontinuous Gelerkin Methods for Convection Dominated Problems with Application to Aeroacoustics

This project is about the investigation of the development of the discontinuous Galerkin finite element methods, for general geometry and triangulations, for solving convection dominated problems, with applications to aeroacoustics. On the analysis side, we have studied the efficient and stable discontinuous Galerkin framework for small second derivative terms, for example in Navier-Stokes equations, and also for related equations such as the Hamilton-Jacobi equations. This is a truly local discontinuous formulation where derivatives are considered as new variables. On the applied side, we have implemented and tested the efficiency of different approaches numerically. Related issues in high order ENO and WENO finite difference methods and spectral methods have also been investigated. Jointly with Hu, we have presented a discontinuous Galerkin finite element method for solving the nonlinear Hamilton-Jacobi equations. This method is based on the RungeKutta discontinuous Galerkin finite element method for solving conservation laws. The method has the flexibility of treating complicated geometry by using arbitrary triangulation, can achieve high order accuracy with a local, compact stencil, and are suited for efficient parallel implementation. One and two dimensional numerical examples are given to illustrate the capability of the method. Jointly with Hu, we have constructed third and fourth order WENO schemes on two dimensional unstructured meshes (triangles) in the finite volume formulation. The third order schemes are based on a combination of linear polynomials with nonlinear weights, and the fourth order schemes are based on combination of quadratic polynomials with nonlinear weights. We have addressed several difficult issues associated with high order WENO schemes on unstructured mesh, including the choice of linear and nonlinear weights, what to do with negative weights, etc. Numerical examples are shown to demonstrate the accuracies and robustness of the methods for shock calculations. Jointly with P. Montarnal, we have used a recently developed energy relaxation theory by Coquel and Perthame and high order weighted essentially non-oscillatory (WENO) schemes to simulate the Euler equations of real gas. The main idea is an energy decomposition under the form epsilon = epsilon(sub 1) + epsilon(sub 2), where epsilon(sub 1) is associated with a simpler pressure law (gamma)-law in this paper) and the nonlinear deviation epsilon(sub 2) is convected with the flow. A relaxation process is performed for each time step to ensure that the original pressure law is satisfied. The necessary characteristic decomposition for the high order WENO schemes is performed on the characteristic fields based on the epsilon(sub l) gamma-law. The algorithm only calls for the original pressure law once per grid point per time step, without the need to compute its derivatives or any Riemann solvers. Both one and two dimensional numerical examples are shown to illustrate the effectiveness of this approach.

Shu, Chi-Wang↗
DOE OSTI2017

Observing Convective Aggregation

Convective self-aggregation, the spontaneous organization of initially scattered convection into isolated convective clusters despite spatially homogeneous boundary conditions and forcing, was first recognized and studied in idealized numerical simulations. While there is a rich history of observational work on convective clustering and organization, there have been only a few studies that have analyzed observations to look specifically for processes related to self-aggregation in models. Here we review observational work in both of these categories and motivate the need for more of this work. We acknowledge that self-aggregation may appear to be far-removed from observed convective organization in terms of time scales, initial conditions, initiation processes, and mean state extremes, but we argue that these differences vary greatly across the diverse range of model simulations in the literature and that these comparisons are already offering important insights into real tropical phenomena. Some preliminary new findings are presented, including results showing that a self-aggregation simulation with square geometry has too broad distribution of humidity and is too dry in the driest regions when compared with radiosonde records from Nauru, while an elongated channel simulation has realistic representations of atmospheric humidity and its variability. We discuss recent work increasing our understanding of how organized convection and climate change may interact, and how model discrepancies related to this question are prompting interest in observational comparisons. We also propose possible future directions for observational work related to convective aggregation, including novel satellite approaches and a ground-based observational network.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Solid-State Syntheses, Crystallographic Spatial Disorders, Thermal Behaviors, and Bandgaps of Hybrid Organic-Inorganic Manganese Halides: A2Mn(Cl/Br)4 (A = NH4+, C(NH2)3+, & C3H4N2+)

By systematically optimizing solid-state synthesis via the concerted use of differential scanning calorimetry and in-situ variable-temperature X-ray diffraction, we report the discovery of four new hybrid organic-inorganic manganese halides A2Mn(Cl/Br)4 (A = NH4+, C(NH2)3+, C3H4N2+), with emphasis on how the organic fragment geometry, polarity, and electron-donating properties influence crystallographic spatial disorders, thermal behaviors, and optical band gaps. With a nonpolar tetrahedral cation, as in (NH4)2MnCl4 (P21/c, mP30) or (NH4)2MnBr4 (C2/c, mC180), the direct optical bandgaps (4.36–4.28 eV) are wider than those with an organic nonpolar planar geometry, as in (C(NH2)3)2MnBr4 (P21/c, mP300, 4.07 eV), or an organic polar planar geometry, as in (C3H4N2+)2MnBr4 (I41/a, tI384, 4.05 eV). Furthermore, the organic components affect the spatial arrangement and dimensionality of the resulting inorganic frameworks comprised of Mn(Cl/Br)6 octahedra, with varying distortions, or spatially disordered MnBr4 tetrahedra. These resulting trends, coupled with the systematic investigation into synthesis, and the motivation behind elucidating the nuanced role of the organic cation, altogether expand upon the phase-space of hybrid materials beyond perovskites and demonstrate the potential for a rational design of hybrid materials with tailored optoelectronic functionalities for advanced energy applications.

Lee, Shannon J.↗
DOE OSTI2021

Sculpting crystals one Burgers vector at a time: Toward colloidal lattice robot swarms

Plastic deformation of crystalline materials with isotropic particle attractions proceeds by the creation and migration of dislocations under the influence of external forces. If dislocations are produced and migrated under the action of local forces, then material shape change can occur without the application of surface forces. We investigate how particles with variable diameters can be embedded in colloidal monolayers to produce dislocations on demand. Additionally, we find in simulation that when embedded clusters of variable diameter particles are taken through multiple cycles of swelling and shrinking, large cumulative plastic slip is produced by the creation and biased motion of dislocation pairs in the solid for embedded clusters of particular geometries. In this way, dislocations emitted by these clusters (biased “dislocation emitters”) can be used to reshape colloidal matter. Our results are also applicable to larger-scale swarms of robotic particles that organize into dense ordered two-dimensional (2D) arrangements. We conclude with a discussion of how dislocations fulfill for colloids the role sought by “metamodules” in lattice robotics research and show how successive applications of shear as a unit operation can produce shape change through slicing and swirling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Disentangling ferroelectric domain wall geometries and pathways in dynamic piezoresponse force microscopy via unsupervised machine learning

In this work, domain switching pathways in ferroelectric materials visualized by dynamic piezoresponse force microscopy (PFM) are explored via variational autoencoder, which simplifies the elements of the observed domain structure, crucially allowing for rotational invariance, thereby reducing the variability of local polarization distributions to a small number of latent variables. For small sampling window sizes the latent space is degenerate, and variability is observed only in the direction of a single latent variable that can be identified with the presence of domain wall. For larger window sizes, the latent space is 2D, and the disentangled latent variables can be generally interpreted as the degree of switching and complexity of domain structure. Applied to multiple consecutive PFM images acquired while monitoring domain switching, the polarization switching mechanism can thus be visualized in the latent space, providing insight into domain evolution mechanisms and their correlation with the microstructure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Geometric and Material Variability Influences Stress States Relevant to Coastal Permafrost Bluff Failure

Scientific knowledge and engineering tools for predicting coastal erosion are largely confined to temperate climate zones that are dominated by non-cohesive sediments. The pattern of erosion exhibited by the ice-bonded permafrost bluffs in Arctic Alaska, however, is not well-explained by these tools. Investigation of the oceanographic, thermal, and mechanical processes that are relevant to permafrost bluff failure along Arctic coastlines is needed. We conducted physics-based numerical simulations of mechanical response that focus on the impact of geometric and material variability on permafrost bluff stress states for a coastal setting in Arctic Alaska that is prone to toppling mode block failure. Our three-dimensional geomechanical boundary-value problems output static realizations of compressive and tensile stresses. We use these results to quantify variability in the loci of potential instability. We observe that niche dimension affects the location and magnitude of the simulated maximum tensile stress more strongly than the bluff height, ice wedge polygon size, ice wedge geometry, bulk density, Young's Modulus, and Poisson's Ratio. Our simulations indicate that variations in niche dimension can produce radically different potential failure areas and that even relatively shallow vertical cracks can concentrate displacement within ice-bonded permafrost bluffs. These findings suggest that stability assessment approaches, for which the geometry of the failure plane is delineated a priori, may not be ideal for coastlines similar to our study area and could hamper predictions of erosion rates and nearshore sediment/biogeochemical loading.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1977

X-ray sources in stellar winds

A model of a binary X-ray source immersed in a stellar wind from its companion star is considered. The geometry of the constant ionization and temperature contours in the model is discussed, and X-ray radiative transfer through the wind is described. The results are applied to make predictions about the presence and variability of iron K-shell fluorescence lines, to explain the light curve of Cen X-3 during a 'low' to 'high' state transition in July 1972, and to predict variability with orbital phase of resonance ultraviolet lines such as N V at 1238 and 1242 A from the binary system.

Hatchett, S.↗
NASA NTRS1978

Wind tunnel performance tests of coannular plug nozzles

Wind tunnel performance test results and data analyses are presented for dual-flow plug nozzles applicable to supersonic cruise aircraft during takeoff and low-speed flight operation. Outer exhaust stream pressure ratios from 1.5 to 3.5 were tested; inner exhaust stream conditions were varied from very low, or bleed flow rates, up to a pressure ratio of 3.5. Mach numbers tested ranged from zero to 0.45. Measured thrust coefficients for the eight model configurations, operating at an external Mach number of 0.36 and an outer flow pressure ratio of 2.5, varied from 0.95 to 0.974 for high inner flow rates. At low inner flow, the performance ranged from 0.88 to 0.97 for the same operating conditions. The primary design variables influencing the performance levels were the annular height of the inner and outer nozzle throats (denoted by radius ratio - the ratio of inner-to-outer flowpath diameter at the nozzle throat), the plug geometry, and the inner stream flow rate.

Staid, P. S.↗
NASA NTRS1983

A flexible grid embedding technique with application to the Euler equations

An automated grid embedding procedure for solution of flows about complex geometries is described. The physical domain is subdivided into regions that can accommodate easily generated grids. The grids are organized in a hierarchical structure, and communication among grids is accomplished by interpolation of the flow variables at mesh boundaries. Algorithms for locating embedded boundaries, special treatment of the embedded grids, and the data structures required for manipulating the solution data are described. The method is demonstrated by solution of the Euler equations for transonic flow about a supercritical airfoil and a flapped airfoil.

Benek, J. A.↗
NASA NTRS1989

Partial gravity habitat study: With application to lunar base design

Comprehensive design requirements associated with designing habitats for humans in a partial gravity environment were investigated and then applied to a lunar base design. Other potential sites for application include planetary surfaces such as Mars, variable gravity research facilities, or a rotating spacecraft. Design requirements for partial gravity environments include: (1) locomotion changes in less than normal Earth gravity; (2) facility design issues, such as interior configuration, module diameter and geometry; and (3) volumetric requirements based on the previous as well as psychological issues involved in prolonged isolation. For application to a Lunar Base, it was necessary to study the exterior architecture and configuration to insure optimum circulation patterns while providing dual egress. Radiation protection issues were addressed to provide a safe and healthy environment for the crew, and finally, the overall site was studied to locate all associated facilities in context with the habitat. Mission planning was not the purpose of this study; therefore, a Lockheed scenario was used as an outline for the Lunar Base application, which was then modified to meet the project needs.

Capps, Stephen↗
NASA NTRS1990

On computations of the integrated space shuttle flowfield using overset grids

Numerical simulations using the thin-layer Navier-Stokes equations and chimera (overset) grid approach were carried out for flows around the integrated space shuttle vehicle over a range of Mach numbers. Body-conforming grids were used for all the component grids. Testcases include a three-component overset grid - the external tank (ET), the solid rocket booster (SRB) and the orbiter (ORB), and a five-component overset grid - the ET, SRB, ORB, forward and aft attach hardware, configurations. The results were compared with the wind tunnel and flight data. In addition, a Poisson solution procedure (a special case of the vorticity-velocity formulation) using primitive variables was developed to solve three-dimensional, irrotational, inviscid flows for single as well as overset grids. The solutions were validated by comparisons with other analytical or numerical solution, and/or experimental results for various geometries. The Poisson solution was also used as an initial guess for the thin-layer Navier-Stokes solution procedure to improve the efficiency of the numerical flow simulations. It was found that this approach resulted in roughly a 30 percent CPU time savings as compared with the procedure solving the thin-layer Navier-Stokes equations from a uniform free stream flowfield.

Chiu, I-T.↗
NASA NTRS1991

Development of an integrated BEM approach for hot fluid structure interaction

The development of a boundary element formulation for the study of hot fluid-structure interaction in earth-to-orbit engine hot section components is described. The initial primary thrust of the program to date was directed quite naturally toward the examination of fluid flow, since boundary element methods for fluids are at a much less developed state. This required the development of integral formulations for both the solid and fluid, and some preliminary infrastructural enhancements to a boundary element code to permit coupling of the fluid-structure problem. Boundary element formulations are implemented in two dimensions for both the solid and the fluid. The solid is modeled as an uncoupled thermoelastic medium under plane strain conditions, while several formulations are investigated for the fluid. For example, both vorticity and primitive variable approaches are implemented for viscous, incompressible flow, and a compressible version is developed. All of the above boundary element implementations are incorporated in a general purpose two-dimensional code. Thus, problems involving intricate geometry, multiple generic modeling regions, and arbitrary boundary conditions are all supported.

Dargush, Gary F.↗
DOE OSTI2017

IN-PILE MEASUREMENTS OF FUEL ROD DIMENSIONAL CHANGES UTILIZING THE TEST REACTOR LOOP PRESSURE FOR MOTION

Different types of materials are being considered for fuel, cladding, and structures in existing and advanced nuclear reactors. These materials can undergo significant dimensional and physical changes during irradiation. Currently in the US, such changes are measured with the ‘cook and look’ method (i.e. repeatedly irradiating a specimen for a specified period of time and then removing it from the reactor for evaluation). The time and labor to remove, examine, and return irradiated samples for each measurement makes this approach expensive. In addition, such techniques provide limited data, and handling may disturb the phenomena of interest. Therefore, in-pile detection of changes in geometry is sorely needed to understand real-time behavior during irradiation testing of fuels and materials in high flux US Material and Test Reactors (MTRs). This paper presents development results of an advanced Linear Variable Differential Transformer (LVDT)-based test rig capable of detecting real-time changes in diameter or length of fuel rods or other material samples during irradiation in US MTRs. This test rig is being developed at the Idaho National Laboratory (INL), and will provide experimenters with a unique capability to measure dimensional changes associated with fuel and clad swelling, pellet-clad interaction, and crud buildup. This novel LVDT design uses the MTR’s loop pressure to drive the test specimen at a constant rate. This leads to a simplified construction, that is, the use of fewer components than other diameter gauge test rigs. This simplified design only requires three pressure boundary penetrations. Further, a key component of this test rig is a leak tight hydraulic ram capable of actuating under low differential pressure, and is able to survive the high irradiation tests at Pressurized Water Reactor (PWR) conditions. The sensor has been proven on a benchtop scale, and shows repeatability and reliability. Measurement accuracies of ±3 µm for diameter and ±90 µm for length have been achieved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1998

Variability Analysis and the Structure of Active Galactic Nuclei

This five-year Long-Term Space Astrophysics grant provided the support for several major steps in advancing our knowledge of the internal structure of active galactic nuclei. The single largest portion of this program had to do with the development and application of techniques for "reverberation mapping", the use of spectral monitoring of several different bands related by radiation reprocessing to infer the internal geometry of sources. Major steps were taken in this regard, particularly in establishing the distribution in radius of emission line material, and in relating the apparent reprocessing of continuum bands to the underlying structure of the accretion disk. Another major effort built directly upon these results. Once the case for continuum reprocessing was made by the monitoring, it next behooved us to understand the spectral output of AGN as a result of this reprocessing. As a result, our view of continuum production in AGN is now much better focussed on the key problems. A third focus of effort had to do with the nature of X-ray variability in AGN, and what it can tell us about the dynamics of extremely hot material in the immediate outskirts of the supermassive black holes that form the central engines of active galactic nuclei. In addition to these primary efforts, this grant also supported many other, smaller projects. Several of these were demonstrations of how the material spewed out of AGN in relativistic.ets generate the radiation by which we observe them. J Finally, the portion of this study that had to do with continuum production by accretion disks in AGN led naturally to several papers in which new developments were presented having to do with "advection-dominated accretion disks", those disks in which accretion appears to proceed at a substantial rate, but in which radiation processes are weak.

Krolik, Julian H.↗
NASA NTRS1998

Variability Analysis and the Structure of Active Galactic Nuclei

This five-year Long-Term Space Astrophysics grant provided the support for several major steps in advancing our knowledge of the internal structure of active galactic nuclei. The single largest portion of this program had to do with the development and application of techniques for 'reverberation mapping, the use of spectral monitoring of several different bands related by radiation reprocessing to infer the internal geometry of sources. Major steps were taken in d-ds regard, particularly in establishing the distribution in radius of emission line material, and in relating the apparent reprocessing of continuum bands to the underlying structure of the accretion disk. Another major effort built directly upon these results. Once the case for continuum reprocessing was made by the monitoring, it next behooved us to understand the spectral output of AGN as a result of this reprocessing. As a result, our view of continuum production in AGN is now much better focussed on the key problems. A third focus of effort had to do with the nature of X-ray variability in AGN, and what it can tell us about the dynamics of extremely hot material in the immediate outskirts of the supermassive black holes that form the central engines of active galactic nuclei. In addition to these primary efforts, this grant also supported many other, smaller projects. Several of these were demonstrations of how the material spewed out of AGN in relativistic jets generate the radiation by which we observe them. Finally, the portion of this study that had to do with continuum production by accretion disks in AGN led naturally to several papers in which new developments were presented having to do with 'advection-dominated accretion disks', those disks in which accretion appears to proceed at a substantial rate, but in which radiation processes are weak.

Krolik, Julian H.↗
DOE OSTI2022

Calibrating hypersonic turbulence flow models with the HIFiRE-1 experiment using data-driven machine-learned models.

In this paper we study the efficacy of combining machine-learning methods with projection-based model reduction techniques for creating data-driven surrogate models of computationally expensive, high-fidelity physics models. Such surrogate models are essential for many-query applications e.g., engineering design optimization and parameter estimation, where it is necessary to invoke the high-fidelity model sequentially, many times. Surrogate models are usually constructed for individual scalar quantities. However there are scenarios where a spatially varying field needs to be modeled as a function of the model’s input parameters. Here we develop a method to do so, using projections to represent spatial variability while a machine-learned model captures the dependence of the model’s response on the inputs. The method is demonstrated on modeling the heat flux and pressure on the surface of the HIFiRE-1 geometry in a Mach 7.16 turbulent flow. The surrogate model is then used to perform Bayesian estimation of freestream conditions and parameters of the SST (Shear Stress Transport) turbulence model embedded in the high-fidelity (Reynolds-Averaged Navier–Stokes) flow simulator, using shock-tunnel data. The paper provides the first-ever Bayesian calibration of a turbulence model for complex hypersonic turbulent flows. We find that the primary issues in estimating the SST model parameters are the limited information content of the heat flux and pressure measurements and the large model-form error encountered in a certain part of the flow.

42 ENGINEERING↗
DOE OSTI2021

Bayesian sparse learning with preconditioned stochastic gradient MCMC and its applications

Deep neural networks have been successfully employed in an extensive variety of research areas, including solving partial differential equations. Despite its significant success, there are some challenges in effectively training DNN, such as avoiding overfitting in over-parameterized DNNs and accelerating the optimization in DNNs with pathological curvature. Here, we propose a Bayesian type sparse deep learning algorithm. The algorithm utilizes a set of spike-and-slab priors for the parameters in the deep neural network. The hierarchical Bayesian mixture will be trained using an adaptive empirical method. That is, one will alternatively sample from the posterior using preconditioned stochastic gradient Langevin Dynamics (PSGLD), and optimize the latent variables via stochastic approximation. The sparsity of the network is achieved while optimizing the hyperparameters with adaptive searching and penalizing. A popular SG-MCMC approach is Stochastic gradient Langevin dynamics (SGLD). However, considering the complex geometry in the model parameter space in nonconvex learning, updating parameters using a universal step size in each component as in SGLD may cause slow mixing. To address this issue, we apply a computationally manageable preconditioner in the updating rule, which provides a step-size parameter to adapt to local geometric properties. Moreover, by smoothly optimizing the hyperparameter in the preconditioning matrix, our proposed algorithm ensures a decreasing bias, which is introduced by ignoring the correction term in the preconditioned SGLD. According to the existing theoretical framework, we show that the proposed algorithm can asymptotically converge to the correct distribution with a controllable bias under mild conditions. Numerical tests are performed on both synthetic regression problems and learning solutions of elliptic PDE, which demonstrate the accuracy and efficiency of the present work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

Here, geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the CCSDTQ/CBS and CCSDT(Q)/CBS equilibrium structure of the S 0 ground state of H 2 CO where excellent agreement is observed with previous work and experimentally derived results. A fourth-order expansion about this CCSDT(Q)/CBS reference geometry using the same level of theory produces an exceptional level of agreement to spectroscopically observed vibrational band origins with a MAE of 0.57 cm –1 . Second-order vibrational perturbation theory (VPT2) and variational discrete variable representation (DVR) results are contrasted and discussed. Vibration–rotation, anharmonicity, and centrifugal distortion constants from the VPT2 analysis are reported and compared to previous work. Additionally, an initial application of a sum-over-states fourth-order vibrational perturbation theory (VPT4) formalism is employed herein, utilizing quintic and sextic derivatives obtained with a recursive algorithmic approach for response theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗