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NASA NTRS2021

Transition Analysis for Isolated Trips on BOLT-II Wind-Tunnel and Flight Configuration

The BOLT-II configuration designed for an upcoming flight experiment exemplifies the complexities of hypersonic boundary layer transition in the presence of multiple and potentially interacting instability mechanisms. The present paper is related to the NASA-led roughness experiment on the secondary side of the BOLT-II configuration. First, computations are performed to aid mean-flow based correlations for the transition measurements acquired during an experimental campaign in the Ludwieg Tube facility at the United States Air Force Academy. To that end, both laminar and turbulent flow computations are performed for selected conditions of the experiment with a 1:3 scale model of the slightly shorter BOLT configuration. The variation in well-known correlation parameters for transition due to isolated roughness elements with respect to element position, height, and flow Reynolds number is delineated. Furthermore, the wake instability theory is used to examine the amplification of unstable disturbances behind the centerline trip at the design conditions of the BOLT-II flight experiment and for its dynamically scaled version on the 1:3 scale model of the wind tunnel experiment. To our knowledge, this study represents the first analysis of the wake instabilities in the presence of a prominent entropy layer outside the boundary layer. At the nominal flight design condition of Re ∞ ) = 5.44 and Re ∞ = 2.5 x 10 6 /m, a diamond planform (“pizza-box”) trip with k/δ = 0.70 and planform-halfwidth-to-height ratio of b/k = 3.0 at X/L = 0.254 induces a strong distortion of the boundary-layer flow in the vicinity of the symmetry plane, such that the wake structure includes a centerline streak produced by the flow retardation behind the trip along with multiple additional, prominent vorticity structures representing the necklace vortex system. Stability results reveal that each of these streaks can support a strong amplification of wake instabilities within a frequency band of 95 kHz–255 kHz, with a peak N-factor of greater than 15 beyond X/L ≈ 0.42. The dynamically scaled wind tunnel configuration with Re ∞ = 20.25 x 10 6 /m is also found to support N > 15 at similar axial stations.

BOLT↗

NASA NTRS1991

Navier-Stokes solutions about the F/A-18 wing-LEX-fuselage configuration with multi-block structured grids

Three-dimensional thin-layer Navier-Stokes computations are presented for the F/A-18 configuration. The modeled configuration includes an accurate surface representation of the fuselage, leading-edge-extension, as well as the wing with and without leading-edge-flap deflection. A multi-block structured volume grid with various topologies is generated using transfinite interpolation technique. The flowfield domain is divided into twenty blocks, each representing a particular geometrical complexity of the configuration. The results are obtained from an algorithm for solving the compressible Navier-Stokes equations that incorporates an upwind-biased, flux-difference-splitting approach. In addition, a newly developed capability that allows for generalized surface patching among blocks is employed. Turbulent results are presented for flow conditions that correspond to recent NASA F/A-18 High Alpha Research Vehicle flight experiments. Good correlations between the computations and the flight test results are disclosed for both surface flow patterns as well as surface pressure distributions.

Ghaffari, Farhad↗

NASA NTRS2011

Origins of Protein Functions in Cells

In modern organisms proteins perform a majority of cellular functions, such as chemical catalysis, energy transduction and transport of material across cell walls. Although great strides have been made towards understanding protein evolution, a meaningful extrapolation from contemporary proteins to their earliest ancestors is virtually impossible. In an alternative approach, the origin of water-soluble proteins was probed through the synthesis and in vitro evolution of very large libraries of random amino acid sequences. In combination with computer modeling and simulations, these experiments allow us to address a number of fundamental questions about the origins of proteins. Can functionality emerge from random sequences of proteins? How did the initial repertoire of functional proteins diversify to facilitate new functions? Did this diversification proceed primarily through drawing novel functionalities from random sequences or through evolution of already existing proto-enzymes? Did protein evolution start from a pool of proteins defined by a frozen accident and other collections of proteins could start a different evolutionary pathway? Although we do not have definitive answers to these questions yet, important clues have been uncovered. In one example (Keefe and Szostak, 2001), novel ATP binding proteins were identified that appear to be unrelated in both sequence and structure to any known ATP binding proteins. One of these proteins was subsequently redesigned computationally to bind GTP through introducing several mutations that introduce targeted structural changes to the protein, improve its binding to guanine and prevent water from accessing the active center. This study facilitates further investigations of individual evolutionary steps that lead to a change of function in primordial proteins. In a second study (Seelig and Szostak, 2007), novel enzymes were generated that can join two pieces of RNA in a reaction for which no natural enzymes are known. Recently it was found that, as in the previous case, the proteins have a structure unknown among modern enzymes. In this case, in vitro evolution started from a small, non-enzymatic protein. A similar selection process initiated from a library of random polypeptides is in progress. These results not only allow for estimating the occurrence of function in random protein assemblies but also provide evidence for the possibility of alternative protein worlds. Extant proteins might simply represent a frozen accident in the world of possible proteins. Alternative collections of proteins, even with similar functions, could originate alternative evolutionary paths.

Seelig, Burchard↗

DOE OSTI2024

Denoising and Extension of Response Functions in the Time Domain

Response functions of quantum systems, such as electron Green’s functions, magnetic, or charge susceptibilities, describe the response of a system to an external perturbation. They are the central objects of interest in field theories and quantum computing and measured directly in experiment. Further, response functions are intrinsically causal. In equilibrium and steady-state systems, they correspond to a positive spectral function in the frequency domain. Since response functions define an inner product on a Hilbert space and thereby induce a positive definite function, the properties of this function can be used to reduce noise in measured data and, in equilibrium and steady state, to construct positive definite extensions for data known on finite time intervals, which are then guaranteed to correspond to positive spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2009

Emergence of Complexity in Protein Functions and Metabolic Networks

In modern organisms proteins perform a majority of cellular functions, such as chemical catalysis, energy transduction and transport of material across cell walls. Although great strides have been made towards understanding protein evolution, a meaningful extrapolation from contemporary proteins to their earliest ancestors is virtually impossible. In an alternative approach, the origin of water-soluble proteins was probed through the synthesis of very large libraries of random amino acid sequences and subsequently subjecting them to in vitro evolution. In combination with computer modeling and simulations, these experiments allow us to address a number of fundamental questions about the origins of proteins. Can functionality emerge from random sequences of proteins? How did the initial repertoire of functional proteins diversify to facilitate new functions? Did this diversification proceed primarily through drawing novel functionalities from random sequences or through evolution of already existing proto-enzymes? Did protein evolution start from a pool of proteins defined by a frozen accident and other collections of proteins could start a different evolutionary pathway? Although we do not have definitive answers to these questions, important clues have been uncovered. Considerable progress has been also achieved in understanding the origins of membrane proteins. We will address this issue in the example of ion channels - proteins that mediate transport of ions across cell walls. Remarkably, despite overall complexity of these proteins in contemporary cells, their structural motifs are quite simple, with -helices being most common. By combining results of experimental and computer simulation studies on synthetic models and simple, natural channels, I will show that, even though architectures of membrane proteins are not nearly as diverse as those of water-soluble proteins, they are sufficiently flexible to adapt readily to the functional demands arising during evolution.

Pohorille, Andzej↗

NASA NTRSDate not supplied

Building and Breaking Carbon Composites with REACTER

Carbon composites have become indispensable for aerospace and other high-performance applications, and a detailed picture of their morphology and failure mechanisms remains difficult to obtain through experiment. REACTER is a versatile computational modeling tool for atomistic molecular dynamics designed to model chemical reactions at the speed and length scales of classical force fields.1 In this work, several recent features of REACTER were applied to the creation and subsequent mechanical testing of two classes of carbon composites, carbon-fiber reinforced polymers (CFRP) and carbon nanotube (CNT) composites. Carbon fiber core morphologies were created by the method of Desai et al.,2 but using the advanced reaction constraints framework of REACTER, their proposed multistep procedure was reduced to a single uninterrupted molecular dynamics simulation. The carbon fiber filler was embedded into a polymer matrix by simulated in situ polymerization of several thermosetting resins, including bismaleimide and polyarylacetylene, to obtain the final CFRP model. To generate the second class of carbon composite, CNT networks were grown dynamically using the new ‘create atoms’ feature of REACTER, and similarly infiltrated with resin to obtain CNT composites. The resulting models were compared directly to experiment using simulated high resolution transmission electron microscopy and x-ray diffraction. Failure mechanisms were elucidated by simulating mechanically induced bond breaking, as characterized by third-order DFT-based tight-binding (DFTB3) simulations, via a reaction constraint on the total potential energy of the involved atoms.

Molecular Dynamics↗

NASA NTRS1985

Large space structure flight experiment

The primary purpose of this work is to provide a first order feasibility analysis of a large space structure flight experiment. The feasibility issues are addressed from the control technologist's point of view. Control and system identification techniques and algorithms are evaluated with a selected experiment antenna structure through analysis and computer simulation. The required and actuator hardware is assessed and its requirements examined with respect to the current state-of-the-art. The results of this study show that a shuttle attached flight experiment is feasible with moderate advancement of current control technology. The control and identification algorithms are well understood and can be adapted to the flight computers with additional dedicated processors. Although it is necessary to select a focused flight configuration to produce quantitative results, it is believed that, in general, performance requirements and capabilities, timelines, hardware, and algorithms are sufficiently generic in nature and can be applied to other configurations.

Schwab, D. C.↗

DOE OSTI2021

Soft pions and transport near the chiral critical point

During the expansion of a heavy ion collision, the system passes close to the $\textit{O}$(4) critical point of QCD, and thus the fluctuations of the order parameter $(σ, \overrightarrow{π}$) are expected to be enhanced. In this work, our goal is to compute how these enhanced fluctuations modify the transport coefficients of QCD near the pseudocritical point. We also make a phenomenological estimate for how chiral fluctuations could effect the momentum spectrum of soft pions. We first formulate the appropriate stochastic hydrodynamic equations close to the $\textit{O}$(4) critical point. Then, working in mean field, we determine the correlation functions of the stress tensor and the currents which result from this stochastic real-time theory, and use these correlation functions to determine the scaling behavior of the transport coefficients. The hydrodynamic theory also describes the propagation of pion waves, fixing the scaling behavior of the dispersion curve of soft pions. We present scaling functions for the shear viscosity and the charge conductivities near the pseudocritical point and estimate the absolute magnitude of the critical fluctuations to these parameters and the bulk viscosity. Using the calculated pion dispersion curve, we estimate the expected critical enhancement of soft pion yields, and this estimate provides a plausible explanation for the excess seen in experiment relative to ordinary hydrodynamic computations. Our results motivate further phenomenological and numerical work on the implications of chiral symmetry on real-time properties of thermal QCD near the pseudocritical point.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Phase Equilibria and Thermochemistry of Advanced Fuels: Modeling Burnup Behavior (Final Report)

Achieving the goal of developing advanced fuel concepts that meet the DOE objectives of being robust, demonstrating high performance, and are more tolerant of accident conditions than current fuel systems will require a thorough understanding of the thermophysical and thermochemical properties of the constituent materials. Non-oxide fuel systems are being explored under the Advanced Fuels Program that hold significant promise for improved performance and accident tolerance, including the uranium silicide-based system considered in the current work. Prospective cladding materials currently considered that contribute to improved accident tolerance include silicon carbide composites and ferritic alloys (Fe-Cr-Al base compositions). Thus, the effort developed thermochemical models and values, supported with targeted experiments, to evaluate the ferritic alloy and silicon carbide composite cladding systems in contrast to current zirconium alloy cladding. The developed detailed understanding will serve to aid in relatively early screening of candidate systems to avoid wasted effort, guide development of new fuel forms, and to provide a basis for predicting and modeling fuel performance. Major deliverables for the project included: Thermochemical assessment and models of phases in the U-Si and U-Si-N systems; thermochemical evaluation supported by experimental measurements of fuel-cladding interactions of silicide fuel with baseline zirconium, ceramic composite, and ferritic alloy cladding; thermochemical assessment and models of phases supported by experimental measurements for silicide fuel with key fission products provided in a dataset and reported in refereed publications. Within the project a significantly refined U-Si phase diagram was developed and reported that now includes homogeneity ranges for key phases, such at the U 3 Si 2 proposed fuel phase, and settles issues with regard to uncertainty in the stability of some phases. Computational efforts together with key experiments has determined phase formation in interactions between U 3 Si 2 and Zircaloy-4 cladding material, a ferritic FeCrAlY alloy of interest as an advanced cladding material, and silicon carbide, also of interest as a fiber-reinforced composite cladding. As expected, very significant reactions occur between U3Si2 and Zircaloy-4, with much less interaction at higher temperatures for the ferritic alloy, and finally interactions with SiC only in the region of contact. A potentially major issue is the stability of U 3 Si 2 fuel that has undergone significant burnup. The result is the loss of the uranium metal, liberating silicon, and the formation of concomitant fission product elements that either dissolve in the U 3 Si 2 phase or form independent, and possibly silicide phases. A combination of experimental determinations of phase formation of U 3 Si 2 reacted with representative fission products yttrium, gadolinium, cerium, zirconium, and molybdenum and first principles calculations has helped understand the fuel chemistry. The behavior of the U 3 Si 2 phase and the partitioning of silicon to possible fission product phases with burnup was thus determined, with significant dissolution in U 3 Si 2 of cerium, gadolinium, zirconium, and plutonium predicted along with independent phase formation of a U-Mo-Si ternary phase, yttrium silicide, and elemental selenium. It can be concluded that at significant burnup there will be a very minor amount of the U 3 Si 2 fuel phase that will decompose to a lower silicide or a uranium alloy as silicon preferentially forms a secondary phase.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2018

Dual Rotating Rake Measurements of Higher-Order Duct Modes: Validation Using Experimental and Numerical Data

A rotating rake mode measurement system was designed to measure acoustic duct modes generated by a fan stage. After analysis of the measured data, the mode coefficient amplitudes and phases were quantified. Early studies using this system found that mode power levels computed from rotating rake measured data would agree with the far-field power levels. However, this agreement required that the sound from the noise sources within the duct propagated outward from the duct exit without reflection and previous studies suggested conditions could exist where significant reflections could occur. This paper shows that mounting a second rake to the rotating system, with an offset in both the axial and the azimuthal directions, measures the data necessary to determine the modes propagating in both directions within a duct. The rotating rake data analysis technique was extended to include the data measured by the second rake. The analysis resulted in a set of circumferential mode coefficients at each of the two rake microphone locations. Radial basis functions were then least-squares fit to this data to obtain the radial mode coefficients for the modes propagating in both directions within the duct while accounting for the presence of evanescent modes. The validation of the dual-rotating-rake measurements was conducted using data from a combination of experiments and numerical calculations to compute reflection coefficients and other mode coefficient ratios. Compared to results from analytical and numerical computations, the results from dual-rotating-rake measured data followed the expected trends when frequency, mode number, and duct termination geometry were changed.

Validation↗

NASA NTRS1985

Visual and motion cueing in helicopter simulation

Early experience in fixed-cockpit simulators, with limited field of view, demonstrated the basic difficulties of simulating helicopter flight at the level of subjective fidelity required for confident evaluation of vehicle characteristics. More recent programs, utilizing large-amplitude cockpit motion and a multiwindow visual-simulation system have received a much higher degree of pilot acceptance. However, none of these simulations has presented critical visual-flight tasks that have been accepted by the pilots as the full equivalent of flight. In this paper, the visual cues presented in the simulator are compared with those of flight in an attempt to identify deficiencies that contribute significantly to these assessments. For the low-amplitude maneuvering tasks normally associated with the hover mode, the unique motion capabilities of the Vertical Motion Simulator (VMS) at Ames Research Center permit nearly a full representation of vehicle motion. Especially appreciated in these tasks are the vertical-acceleration responses to collective control. For larger-amplitude maneuvering, motion fidelity must suffer diminution through direct attenuation through high-pass filtering washout of the computer cockpit accelerations or both. Experiments were conducted in an attempt to determine the effects of these distortions on pilot performance of height-control tasks.

Bray, R. S.↗

DOE OSTI2022

Computation of conventional and alternative jet fuel sensitivity to lean blowout

Large Eddy Simulations (LES) are performed to compute the sensitivity of a conventional (A-2) and an alternate bio-jet (C-1) fuel to Lean Blowout (LBO). A realistic aviation gas turbine engine combustor configuration is considered. Reliable experimental LBO data and OH* chemiluminescence data for the conventional and alternate jet fuel in the combustor configuration have recently become available. The present work utilizes a highly automated, on-the-fly meshing strategy, along with adaptive mesh refinement, to demonstrate the feasibility of capturing the realistic combustion processes. A Lagrangian framework, with initial conditions specified using measurements of spray statistics, is used to model the fuel spray. Newly developed compact reaction mechanisms based on fuel surrogates are validated for the A-2 and the C-1 fuels. The compact reaction mechanisms are implemented using a detailed finite rate chemistry solver. Spray statistics computed by the present LES simulations compare well with available measurements at stable flame conditions near the lean blowout limit. The computed shape of the stable flame as represented by line integrated OH concentrations compares well with the experimental OH* chemiluminescence data. Lean blowout is reached by gradually decreasing the fuel flow rate in the computations, similar to that in the experiments. The results of the LES simulations effectively capture the fuel composition effects and estimate the sensitivity of the LBO limits to the fuel type. The computed trends in LBO limits agree within engineering accuracy with the experimental results for conventional and alternative aviation fuels. The methodology for predicting the fuel composition effects on the lean blowout limits in a fully resolved realistic, complex combustor is established for the first time.

Adaptive mesh refinement↗

NASA NTRS1992

Three-Component Laser Velocimetry Of Complex Flows

Since aeronautical research community depends on computations, to extent that predictions of flow-field behavior used without supporting data, question arises whether predictions of complex flow fields represent real world. In experiment, laser velocimetry used to validate computed predictions of complex flow fields. Results demonstrated capabilities of orthogonal three-component laser velocimeter to obtain data necessary to validate computational codes used.

Meyers, James F.↗

NASA NTRS1993

Computation of the sound generated by isotropic turbulence

The acoustic radiation from isotropic turbulence is computed numerically. A hybrid direct numerical simulation approach which combines direct numerical simulation (DNS) of the turbulent flow with the Lighthill acoustic analogy is utilized. It is demonstrated that the hybrid DNS method is a feasible approach to the computation of sound generated by turbulent flows. The acoustic efficiency in the simulation of isotropic turbulence appears to be substantially less than that in subsonic jet experiments. The dominant frequency of the computed acoustic pressure is found to be somewhat larger than the dominant frequency of the energy-containing scales of motion. The acoustic power in the simulations is proportional to epsilon (M(sub t))(exp 5) where epsilon is the turbulent dissipation rate and M(sub t) is the turbulent Mach number. This is in agreement with the analytical result of Proudman (1952), but the constant of proportionality is smaller than the analytical result. Two different methods of computing the acoustic power from the DNS data bases yielded consistent results.

Sarkar, S.↗

DOE OSTI2023

Code Coverage Status of ARC Code-DIF3D

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. DIF3D plays a pivotal role in the ARC system as the primary homogenized assembly neutronic calculation methodology for fast reactor problems. Over its 40 years history, ARC software usage with DIF3D has been applied to numerous fast and thermal spectrum reactor analysis projects with good to excellent comparison against experiments. With continued improvement of computation resources, many of the geometry modeling capabilities in DIF3D that were primarily used in low order schemes are not really needed anymore. Today, the diffusion and transport capabilities of DIF3D-VARIANT are primarily used in the reactor design process with some scattered usage of DIF3D-FD and DIF3D-Nodal. In recent work, the DIF3D software verification was completed for DIF3D-FD and DIF3D-VARIANT on the geometry options used in the Versatile Test Reactor project. While we can be confident that these capabilities of DIF3D are well used and thus trusted, it does not demonstrate that all possible input options of DIF3D are actually working, but just those that were tested as part of VTR are and that they are correct. Thus, the purpose of the present work is to identify a set of test problems for DIF3D and assess the code coverage of DIF3D for those test problems. The goal is to document what parts of the existing DIF3D code are touched by the set of test problems and which are not. Because the verification work done on DIF3D-VARIANT and DIF3D-FD was focused on the most common uses of DIF3D for fast reactor analysis, the code coverage assessment of those capabilities is the highest priority. This will ensure that nothing is being missed by the existing verification test problems that DIF3D relies upon. The DIF3D-Nodal capability will also be inspected for code coverage as part of this work to further ensure that regular regression testing of DIF3D will trap any likely errors the end user might experience with the DIF3D software. The code coverage analysis of DIF3D was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of DIF3D. The detailed coverage tables are given for each submodule of DIF3D separately, and for the submodules which are primarily developed for DIF3D, most of the source files could be at least partially touched. Most of the uncovered parts/files could be easily ignored, because they are either for error message and debugging output or obviously not needed by DIF3D. Out of the entire source codes of DIF3D, only a few uncovered modules deserve further investigation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Code Coverage Status of the ARC Code DIF3D

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1994

Galactic scale gas flows in colliding galaxies: 3-dimensional, N-body/hydrodynamics experiments

We present some results from three dimensional computer simulations of collisions between models of equal mass galaxies, one of which is a rotating, disk galaxy containing both gas and stars and the other is an elliptical containing stars only. We use fully self consistent models in which the halo mass is 2.5 times that of the disk. In the experiments we have varied the impact parameter between zero (head on) and 0.9R (where R is the radius of the disk), for impacts perpendicular to the disk plane. The calculations were performed on a Cray 2 computer using a combined N-body/smooth particle hydrodynamics (SPH) program. The results show the development of complicated flows and shock structures in the direction perpendicular to the plane of the disk and the propagation outwards of a density wave in both the stars and the gas. The collisional nature of the gas results in a sharper ring than obtained for the star particles, and the development of high volume densities and shocks.

Lamb, Susan A.↗

NASA NTRS2019

A Multidisciplinary Modeling Approach of Plant Gas Exchange in Reduced Gravity Environments

In-situ food production is a necessary step for human exploration of the solar system and requires a deep understanding of plant growth in reduced gravity environments. In particular, the lack of buoyancy-driven convection changes the gas exchange at the leaf surface, which decreases photosynthesis and transpiration rates, and ultimately biomass production. To understand the intricate relations between physical, chemical, and biochemical processes, the following methodology combines the development of a mechanistic model of plant growth in reduced gravity environments, computational fluid dynamics (CFD) simulations, and experiments in different time frames.The model presented here is a coupled mass and energy balance using the single round leaf assumption, including gravity as an entry parameter, and the leaf surface temperature as an output variable. Measures of the leaf surface temperature using infra-red cameras allow for a computation of the transpiration rate. This approach was followed to design a parabolic flight experiment, which performed 7 flights, and enabled data collection for model validation in different gravity and ventilation settings on a short time frame. Current measures of carbon assimilation and transpiration rate at the leaf and canopy level using an infra-red gas analyzer (Li-6800) in 1g lab conditions on several species will enable a validation on longer time frames and further calibration of the model. CFD studies both on the parabolic flight and on the lab experimental set-up allow the precise assessment of ventilation above the canopy and plants' leaves.Ultimately, this work will provide recommendations for the design of future plant growth hardware, especially on the lowest adequate ventilation for optimal plant growth in reduced gravity environments, as well as assessing biomass and oxygen production rates on planetary surfaces and space stations. This work was funded by CNES, CNRS, Clermont Auvergne Metropole, and NASA Space Biology through NASA postdoctoral program / USRA.

Poulet, Lucie↗