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NASA NTRS2005

Coupled fvGCM-GCE Modeling System: TRMM Latent Heating and Cloud Library

Recent GEWEX Cloud System Study (GCSS) model comparison projects have indicated that cloud-resolving models (CRMs) agree with observations better than traditional single-column models in simulating various types of clouds and cloud systems from different geographic locations. Current and future NASA satellite programs can provide cloud, precipitation, aerosol and other data at very fine spatial and temporal scales. It requires a coupled global circulation model (GCM) and cloud-scale model (termed a super-parameterization or multi-scale modeling framework, MMF) to use these satellite data to improve the understanding of the physical processes that are responsible for the variation in global and regional climate and hydrological systems. The use of a GCM will enable global coverage, and the use of a CRM will allow for better and more sophisticated physical parameterization. NASA satellite and field campaign cloud related datasets can provide initial conditions as well as validation for both the MMF and CRMs. A seed fund is available at NASA Goddard to build a MMF based on the 2D GCE model and the Goddard finite volume general circulation model (fvGCM). A prototype MMF will be developed by the end of 2004 and production runs will be conducted at the beginning of 2005. The purpose of this proposal is to augment the current Goddard MMF and other cloud modeling activities. In this talk, I will present: (1) A summary of the second Cloud Modeling Workshop took place at NASA Goddard, (2) A summary of the third TRMM Latent Heating Workshop took place at Nara Japan, (3) A brief discussion on the GCE model on developing a global cloud simulator.

Tao, Wei-Kuo↗

NASA NTRS2018

Advanced Mirror Technology Development (AMTD) II Modal Test of A 1.5 m Glass Slumped Mirror

The Advanced Mirror Technology Development (AMTD) project is in Phase 2 of a multiyear effort initiated in Fiscal Year 2012 to mature toward the next technology readiness level critical technologies required to enable 4-m-or-larger monolithic or segmented ultraviolet, optical, and infrared (UVOIR) space telescope primary-mirror assemblies for general astrophysics and ultra-high-contrast observations of exoplanets. As part of AMTD II, a free-free modal test was performed of a light weighted slumped 1.5 m mirror made of Corning Ultra Low Expansion (ULE®) material. The test article and support structure were suspended via bungee to simulate a free-free environment. Modes were excited by roaming an instrumented modal test hammer and responses were measured. Predicted and measured frequencies are presented as well as Modal Assurance Criteria (MAC) results to compare the mode shapes. The finite element mirror model used for pre-test predictions and posttest comparisons was provided by the mirror vendor, Harris Corporation. The mirror FEM included deformations of the ribs that were a result of the slumping process. Modal test frequencies matched predictions within the 5% target with the exception of one mode and that pair differed by 5.2%. Of the seven modes measured and predicted, four had MAC values meeting the target of ≥ 0.90, one was just under and two were notably below the target.

Knight, J. Brent↗

DOE OSTI2019

Realization of all-optical plasmonic MIM split square ring resonator switch

In this work, a configuration of nano plasmonic switch is proposed and investigated. The structure is comprised of the combination of split square ring and straight waveguides. Simulations are done based on Finite-Difference-Time Domain method. The structure is based on metal-insulator-metal configuration. Split square ring and straight waveguides are consisted of air, which are situated in a silver background. The proposed switch can confine light to sub-wavelength dimensions (on the order of nano meter); therefore it can be used in highly integrated optical circuits. The split square ring structure can operate both directly or reversely based on the split position. The transmitted powers in different cases of split square switch are acceptable and higher than 0.6. Therefore, the proposed switch is an appropriate candidate for highly integrated optical communication systems.

42 ENGINEERING↗

DOE OSTI2016

Non-gray gas radiation effect on mixed convection in lid driven square cavity

A numerical study is performed to investigate the effect of non-gray radiation on mixed convection in a vertical two sided lid driven square cavity filled with air-H{sub 2}O-CO{sub 2} gas mixture. The vertical moving walls of the enclosure are maintained at two different but uniform temperatures. The horizontal walls are thermally insulated and considered as adiabatic walls. The governing differential equations are solved by a finite-volume method and the SIMPLE algorithm was adopted to solve the pressure–velocity coupling. The radiative transfer equation (RTE) is solved by the discrete ordinates method (DOM). The spectral line weighted sum of gray gases model (SLW) is used to account for non-gray radiation properties. Simulations are performed in configurations where thermal and shear forces induce cooperating buoyancy forces. Streamlines, isotherms, and Nusselt number are analyzed for three different values of Richardson’s number (from 0.1 to 10) and by considering three different medium (transparent medium, gray medium using the Planck mean absorption coefficient, and non-gray medium assumption).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1980

A numerical investigation of thermal convection in a heat-generating fluid layer

Finite difference solutions of the equations governing thermal convection driven by uniform volumetric energy sources are presented for two-dimensional flows in a rectangular domain. The boundary conditions are a rigid (i.e, zero slip), zero heat-flux lower surface, rigid adiabatic sides, and either a rigid or free (i.e., zero shear) isothermal upper surface. Computations are carried out for Prandtl numbers from 0.05 to 20 and Rayleigh numbers from 5 x 10 to the 4th to 5 x 10 to the 8th. Nusselt numbers and average temperature profiles within the layer are in good agreement with experimental data for rigid-rigid boundaries. For rigid-free boundaries, Nusselt numbers are larger than in the former case. The structure of the flow and temperature fields in both cases is dominated by rolls, except at larger Rayleigh numbers where large-scale eddy transport occurs. Generally, low velocity upflows over broad regions of the layer are balanced by higher velocity downflows when the flow exhibits a cellular structure. The hydrodynamic constraint at the upper surface and the Prandtl number are found to influence only the detailed nature of flow and temperature fields. No truly steady velocity and temperature fields are found despite the fact that average Nusselt numbers reach steady values.

Emara, A. A.↗

DOE OSTI2021

Exponential Time Differencing Schemes for Fuel Depletion and Transport in Molten Salt Reactors: Theory and Implementation

A numerical framework for modeling depletion and mass transport in liquid-fueled molten salt reactions is presented based on exponential time differencing. The solution method involves using the finite volume method to transform the system of partial differential equations (PDEs) into a much larger system of ordinary differential equations. The key part of this method involves solving for the exponential of a matrix. We explore six different algorithms to compute the exponential in a series of progression problems that explore physical transport phenomena in molten salt reactors. This framework shows good results for solving linear parabolic PDEs with each of the six matrix exponential algorithms. For large problems, the series solvers such as Padé and Taylor have large run times, which can be mitigated by using the Krylov subspace.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

Study of hypervelocity projectile impact on thick metal plates

Hypervelocity impacts generate extreme pressure and shock waves in impacted targets that undergo severe localized deformation within a few microseconds. These impact experiments pose unique challenges in terms of obtaining accurate measurements. Similarly, simulating these experiments is not straightforward. This paper proposed an approach to experimentally measure the velocity of the back surface of an A36 steel plate impacted by a projectile. All experiments used a combination of a two-stage light-gas gun and the photonic Doppler velocimetry (PDV) technique. The experimental data were used to benchmark and verify computational studies. Two different finite-element methods were used to simulate the experiments: Lagrangian-based smooth particle hydrodynamics (SPH) and Eulerian-based hydrocode. Both codes used the Johnson-Cook material model and the Mie-Grüneisen equation of state. Experiments and simulations were compared based on the physical damage area and the back surface velocity. Finally, the results of this study showed that the proposed simulation approaches could be used to reduce the need for expensive experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Tailoring diamond’s optical properties via direct femtosecond laser nanostructuring

We demonstrate a rapid, accurate, and convenient method for tailoring the optical properties of diamond surfaces by employing laser induced periodic surface structuring (LIPSSs). The characteristics of the fabricated photonic surfaces were adjusted by tuning the laser wavelength, number of impinging pulses, angle of incidence and polarization state. Using Finite Difference Time Domain (FDTD) modeling, the optical transmissivity and bandwidth was calculated for each fabricated LIPSSs morphology. The highest transmission of ~99.5% was obtained in the near-IR for LIPSSs structures with aspect ratios of the order of ~0.65. The present technique enabled us to identify the main laser parameters involved in the machining process, and to control it with a high degree of accuracy in terms of structure periodicity, morphology and aspect ratio. We also demonstrate and study the conditions for fabricating spatially coherent nanostructures over large areas maintaining a high degree of nanostructure repeatability and optical performance. While our experimental demonstrations have been mainly focused on diamond anti-reflection coatings and gratings, the technique can be easily extended to other materials and applications, such as integrated photonic devices, high power diamond optics, or the construction of photonic surfaces with tailored characteristics in general.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves

One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree–Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree–Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard–Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga–Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

A finite quantum oscillator model related to special sets of Racah polynomials

In [R. Oste and J. Van der Jeugt, arXiv: 1507.01821 [math-ph]] we classified all pairs of recurrence relations in which two (dual) Hahn polynomials with different parameters appear. Such pairs are referred to as (dual) Hahn doubles, and the same technique was then applied to obtain all Racah doubles. We now consider a special case concerning the doubles related to Racah polynomials. This gives rise to an interesting class of two-diagonal matrices with closed form expressions for the eigenvalues. Just as it was the case for (dual) Hahn doubles, the resulting two-diagonal matrix can be used to construct a finite oscillator model. We discuss some properties of this oscillator model, give its (discrete) position wavefunctions explicitly, and illustrate their behavior by means of some plots.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

An Overview of Material Models in the BISON Fuel Performance Code

BISON is a modern finite element-based nuclear fuel performance code that has been under development at Idaho National Laboratory (INL) since 2009. The code is applicable to both steady and transient fuel behavior and supports the use of one-, two-, and three-dimensional meshes. BISON is designed to be a multi-fuels code. Although primarily applied to Light Water Reactor (LWR) fuel to date, the code has been used to analyze TRISO-coated particle fuel and metal fuel in rod and plate form, design and interpret fuel irradiation experiments and investigate novel fuel concepts. Nuclear fuel operates in an extreme environment that induces complex multiphysics phenomena occurring over distances ranging from inter-atomic spacing to meters, and times scales ranging from microseconds to years. To simulate this behavior requires a wide variety of material models which are often complex and nonlinear. Nearly all of the material models currently available in BISON are empirical, using correlations from existing fuel performance codes or material property libraries. Although these models perform adequately under many conditions, they have well-understood limitations. One obvious weakness is that the models are only valid in the domain of the associated experimental data, and extrapolating beyond this domain can result in substantial errors. A further weakness is that these models are often correlated in terms of imprecise quantities, such as burnup. Materials can, for example, reach a given burnup under very different circumstances, leading to very different material behavior. To overcome these weaknesses, efforts are underway with BISON to develop models based on a multi-scale approach, where material behavior is described with a series of interdependent microstructure based models. This paper provides an overview of the material models available in BISON. To keep the scope manageable, only LWR fuel will be considered. The first section focuses on UO{sub 2} fuel, identifying the models generally required and briefly describing those that have been implemented in the code. The second section repeats this approach for Zircaloy cladding. A final section provides examples of areas where multi-scale material modeling has been applied to BISON. BISON is a modern 2D and 3D nuclear fuel performance code that is applicable to multiple fuel forms. A wide variety of complex and nonlinear material models are required to simulate fuel behavior. Focusing on UO{sub 2} fuel and Zircaloy cladding (LWR fuel), the set of empirical models currently implemented in BISON have been reviewed. To overcome some of the deficiencies associated with empirical models, multi-scale material models are being developed. Two multi-scale models that have been used in BISON were reviewed. (authors)

36 MATERIALS SCIENCE↗

DOE OSTI2023

Effect of sample size on the maximum value distribution of fatigue driving forces in metals and alloys

An analytical framework is presented to predict the effects of sample size on the maximum value distribution (MVD) of the driving forces for fatigue crack formation in metals and alloys. The distribution of the maximum driving force for fatigue crack formation over the domain follows the generalized extreme value theory in the limit as the domain size increases to infinity. Here, a simulation-based analysis of microstructure influences on fatigue resistance for polycrystalline metals and alloys is very costly, and reaching those limits is intractable. This work models the MVD of Fatigue Indicator Parameters (FIPs), which serve as surrogate measures for the driving force for fatigue crack formation, at finite sample sizes prior to their convergence to a limiting extreme value distribution. Large-scale crystal plasticity finite element (CPFE) simulations of FCC Al 7075-T6 with microstructure realizations of various sizes are incorporated to calibrate and evaluate the developed framework, and a total of ∼6.5 million grains of Al 7075-T6 are examined. The calibrated analytical solution agrees well with the brute force Monte Carlo simulation results extracted from the CPFE simulations. Furthermore, the developed formulation can predict the MVD of FIPs for different sample sizes using a size-dependent parameter, and it is capable of accurately extrapolating the MVD of FIPs for much larger microstructure sample sizes than the size used for its calibration.

Crystal plasticity↗

NASA NTRS1993

Computational mechanics needs study

In order to assess the needs in computational mechanics over the next decade, we formulated a questionnaire and contacted computational mechanics researchers and users in industry, government, and academia. As expected, we found a wide variety of computational mechanics usage and research. This report outlines the activity discussed with those contacts, as well as that in our own organizations. It should be noted that most of the contacts were made before the recent decline of the defense industry. Therefore, areas which are strongly defense-oriented may decrease in relative importance. In order to facilitate updating of this study, names of a few key researchers in each area are included as starting points for future literature surveys. These lists of names are not intended to represent those persons doing the best research in that area, nor are they intended to be comprehensive. They are, as previously stated, offered as starting points for future literature searches. Overall, there is currently a broad activity in computational mechanics in this country, with the breadth and depth increasing as more sophisticated software and faster computers become more available. The needs and desires of the workers in this field are as diverse as their background and organizational products. There seems to be some degree of software development in any organization (although the level of activity is highly variable from one organization to another) which has any research component in its mission. It seems, however, that there is considerable use of commercial software in almost all organizations. In most industrial research organizations, it appears that very little actual software development is contracted out, but that most is done in-house, using a mixture of funding sources. Government agencies vary widely in the ratio of in-house to out-house ratio. There is a considerable amount of experimental verification in most, but not all, organizations. Generally, the amount of experimental verification is more than we expected. Of all the survey contacts, one or two believe that the resources they are allocated are sufficient, but most do not. Some believe they have only half the resources they need. Some see their resource deficits as short-term, while others see it as a trend which will continue or perhaps worsen. The pessimism is stronger in the defense and aerospace industry. When considering only the nonlinear development efforts, there appears to be an even mix of geometric and material nonlinearity. There is not much particular emphasis in linear analysis unless it is in extension of current analysis capabilities to larger problems. The primary exception is concern about modeling of composites, where proven methodologies have trailed element and computer hardware development. Most of the people we spoke to use finite element techniques, but there is some finite difference and boundary element work ongoing. There is also some interest in multiple methods. Coupling of finite elements and boundary elements appears to be of high interest, since the two analysis types are complementary.

Griffin, O. Hayden, Jr.↗

DOE OSTI2021

High temperature fracture toughness of single-layer CrAlN and CrAlSiN hard coatings

Hardness and toughness are among of the most important physical properties of hard coatings and it is important to analyze them at temperatures present during coating applications. CrAlN and CrAlSiN are hard coating materials frequently used in high temperature applications. Here, while both possess high oxidation resistance and thermal stability, they differ in their microstructure. In this work, the fracture toughness of magnetron-sputtered single-layer CrAlN and CrAlSiN hard coatings was determined up to 700 °C by in-situ scanning electron microscopy micro-cantilever deflection tests. The results show a decreasing trend of the fracture toughness with increasing temperature. While both coatings' fracture toughness trends are similar up to 400 °C, they diverge at higher temperatures. In general, the evolution of the fracture toughness with increasing temperature shows similarities to the observed changes in hardness in the same temperature range.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Some bifurcation routes to chaos of thermocapillary convection in two-dimensional liquid layers of finite extent

As a part of the preliminary studies for the future space experiment (Zona-K) in the Russian module of the International Space Station, some bifurcation routes to chaos of thermocapillary convection in two-dimensional liquid layers filled with 10 cSt silicone oil have been numerically studied in this paper. As the laterally applied temperature difference is raised, variations in the spatial structure and temporal evolution of the thermocapillary convection and a complex sequence of transitions are observed. The results show that the finite extent of the liquid layer significantly influences the tempo-spatial evolution of the thermocapillary convection. Moreover, the bifurcation route of the thermocapillary convection changes very sensitively by the aspect ratio of the liquid layer. With the increasing Reynolds number (applied temperature difference), the steady thermocapillary convection experiences two consecutive transitions from periodic oscillatory state to quasi-periodic oscillatory state with frequency-locking before emergence of chaotic convection in a liquid layer of aspect ratio 14.25, and the thermocapillary convection undergoes period-doubling cascades leading to chaotic convection in a liquid layer of aspect ratio 13.0.

42 ENGINEERING↗

DOE OSTI2017

Discrete Adjoint Sensitivity Analysis of Hybrid Dynamical Systems With Switching [Discrete Adjoint Sensitivity Analysis of Hybrid Dynamical Systems]

Sensitivity analysis is an important tool for describing power system dynamic behavior in response to parameter variations. It is a central component in preventive and corrective control applications. The existing approaches for sensitivity calculations, namely, finite-difference and forward sensitivity analysis, require a computational effort that increases linearly with the number of sensitivity parameters. In this paper, we investigate, implement, and test a discrete adjoint sensitivity approach whose computational effort is effectively independent of the number of sensitivity parameters. The proposed approach is highly efficient for calculating sensitivities of larger systems and is consistent, within machine precision, with the function whose sensitivity we are seeking. This is an essential feature for use in optimization applications. Moreover, our approach includes a consistent treatment of systems with switching, such as dc exciters, by deriving and implementing the adjoint jump conditions that arise from state-dependent and time-dependent switchings. The accuracy and the computational efficiency of the proposed approach are demonstrated in comparison with the forward sensitivity analysis approach. In conclusion, this paper focuses primarily on the power system dynamics, but the approach is general and can be applied to hybrid dynamical systems in a broader range of fields.

42 ENGINEERING↗

DOE OSTI2018

Low-Temperature Behavior of the Multicomponent Widom–Rowlison Model on Finite Square Lattices

We consider the multicomponent Widom–Rowlison with Metropolis dynamics, which describes the evolution of a particle system where M different types of particles interact subject to certain hard-core constraints. Focusing on the scenario where the spatial structure is modeled by finite square lattices, we study the asymptotic behavior of this interacting particle system in the low-temperature regime, analyzing the tunneling times between its M maximum-occupancy configurations, and the mixing time of the corresponding Markov chain. In particular, we develop a novel combinatorial method that, exploiting geometrical properties of the Widom–Rowlinson configurations on finite square lattices, leads to the identification of the timescale at which transitions between maximum-occupancy configurations occur and shows how this depends on the chosen boundary conditions and the square lattice dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

The influence of bulges on boundary-layer instability

Local disturbances caused by a spanwise surface corrugation affect the position of the boundary-layer transition, and so the drag, of an object. This premature transition from laminar to turbulent flow is often associated with a separation of the laminar boundary-layer from its surface. Also the roughness-induced separation bubble provides an important link between the pressure and velocity fluctuations in the environment and the development of the disturbance in the laminar boundary-layer, i.e., the receptivity problem. To investigate the influence of a laminar separation bubble on boundary-layer instability, a separated flow generated by a velocity gradient over a flat plate was analyzed by direct numerical simulation using finite-difference solutions of the Navier-Stokes equations. The bubble acts as a strong amplifier of the instability waves and a highly nonlinear flow field is shown to develop downstream of the bubble. Consequently, the results of the direct numerical simulation differ noticeably from those of the classical linear stability theory proving the fact that the nonparallel effects together with the nonlinear interactions are crucial to this flow development. In the present paper, the effect of physical perturbations such as humps and hollows on boundary-layer instability is analyzed. This problem has been considered theoretically by several researchers (e.g., Nayfeh et al., 1987 and 1990; Cebeci et al., 1988). They used linear stability theory in their approach which does not include the nonparallel nor the nonlinear effects. Therefore, to account for these important effects in studying flow over humps and hollows the direct simulation technique is being implemented in generalized coordinates.

Elli, S.↗