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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗
NASA NTRS2001

Experimental and Computational Studies of the Control of Convection of Non-Conducting Liquids During solidification by Means of a Magnetic Field Gradient

The elimination of convection is essential in experimental investigations of diffusive transport (of heat and matter) during solidification. One classical approach to damping convection in a conducting liquid is the application of a magnetic field. The damping phenomenon is the induction, by the motion of a conductor in a magnetic field, of currents which interact with the field to produce Lorentz forces that oppose the flow. However, there are many liquids which are not sufficiently conducting to exploit this phenomenon; examples include the transparent liquids (such as succinonitrile-acetone) that are used as "model alloys" in fundamental solidification studies. There have been several investigations of the solidification of these liquids that have been carried out in orbiting laboratories to eliminate natural convection. The paper describes an investigation of an alternative approach whereby a magnetic field gradient is applied to the liquid. A magnetic body force then arises which is dependent on the susceptibility of the liquid and thereby on the temperature and or concentration. With the field gradient aligned vertically and of correct magnitude, the variation of gravitational body force due to temperature/concentration dependent density can be counterbalanced by a variation in magnetic body force. Experiments have been carried out in a super-conducting magnet at Marshall Space Flight Center to measure velocities in an aqueous manganese chloride solution. The solution was contained in a chamber with temperature controlled end walls and glass side walls. Velocities were measured by particle image velocimetry. Starting from zero current in the magnet (zero field gradient) flow driven by the temperature difference between the end walls was measured. At a critical current the flow was halted. At higher currents the normal convection was reversed. The experiments included ones where the solution was solidified and were accompanied by solution of the flow/transport equations using the software package FLUENT.

Seybert, C. D.↗
NASA NTRS2002

WIND Validation Cases: Computational Study of Thermally-perfect Gases

The ability of the WIND Navier-Stokes code to predict the physics of multi-species gases is investigated in support of future high-speed, high-temperature propulsion applications relevant to NASA's Space Transportation efforts. Three benchmark cases are investigated to evaluate the capability of the WIND chemistry model to accurately predict the aerodynamics of multi-species chemically non-reacting (frozen) gases. Case 1 represents turbulent mixing of sonic hydrogen and supersonic vitiated air. Case 2 consists of heated and unheated round supersonic jet exiting to ambient. Case 3 represents 2-D flow through a converging-diverging Mach 2 nozzle. For Case 1, the WIND results agree fairly well with experimental results and that significant mixing occurs downstream of the hydrogen injection point. For Case 2, the results show that the Wilke and Sutherland viscosity laws gave similar results, and the available SST turbulence model does not predict round supersonic nozzle flows accurately. For Case 3, results show that experimental, frozen, and 1-D gas results agree fairly well, and that frozen, homogeneous, multi-species gas calculations can be approximated by running in perfect gas mode while specifying the mixture gas constant and Ratio of Specific Heats.

DalBello, Teryn↗
NASA NTRS2007

DNA Recombinase Proteins, their Function and Structure in the Active Form, a Computational Study

Homologous recombination is a crucial sequence of reactions in all cells for the repair of double strand DNA (dsDNA) breaks. While it was traditionally considered as a means for generating genetic diversity, it is now known to be essential for restart of collapsed replication forks that have met a lesion on the DNA template (Cox et al., 2000). The central stage of this process requires the presence of the DNA recombinase protein, RecA in bacteria, RadA in archaea, or Rad51 in eukaryotes, which leads to an ATP-mediated DNA strand-exchange process. Despite many years of intense study, some aspects of the biochemical mechanism, and structure of the active form of recombinase proteins are not well understood. Our theoretical study is an attempt to shed light on the main structural and mechanistic issues encountered on the RecA of the e-coli, the RecA of the extremely radio resistant Deinococcus Radiodurans (promoting an inverse DNA strand-exchange repair), and the homolog human Rad51. The conformational changes are analyzed for the naked enzymes, and when they are linked to ATP and ADP. The average structures are determined over 2ns time scale of Langevian dynamics using a collision frequency of 1.0 ps(sup -1). The systems are inserted in an octahedron periodic box with a 10 Angstrom buffer of water molecules explicitly described by the TIP3P model. The corresponding binding free energies are calculated in an implicit solvent using the Poisson-Boltzmann solvent accessible surface area, MM-PBSA model. The role of the ATP is not only in stabilizing the interaction RecA-DNA, but its hydrolysis is required to allow the DNA strand-exchange to proceed. Furthermore, we extended our study, using the hybrid QM/MM method, on the mechanism of this chemical process. All the calculations were performed using the commercial code Amber 9.

Carra, Claudio↗
NASA NTRS2007

Static Extended Trailing Edge for Lift Enhancement: Experimental and Computational Studies

A static extended trailing edge attached to a NACA0012 airfoil section is studied for achieving lift enhancement at a small drag penalty. It is indicated that the thin extended trailing edge can enhance the lift while the zero-lift drag is not significantly increased. Experiments and calculations are conducted to compare the aerodynamic characteristics of the extended trailing edge with those of Gurney flap and conventional flap. The extended trailing edge, as a simple mechanical device added on a wing without altering the basic configuration, has a good potential to improve the cruise flight efficiency.

Liu, Tianshu↗
NASA NTRS2009

Experimental and Computational Study of Underexpanded Jet Impingement Heat Transfer

An experiment was performed to assess CFD modeling of a hypersonic-vehicle breach, boundary-layer flow ingestion and internal surface impingement. Tests were conducted in the NASA Langley Research Center 31-Inch Mach 10 Tunnel. Four simulated breaches were tested and impingement heat flux data was obtained for each case using both phosphor thermography and thin film gages on targets placed inside the model. A separate target was used to measure the surface pressure distribution. The measured jet impingement width and peak location are in good agreement with CFD analysis.

Rufer, Shann J.↗
NASA NTRS2009

Computational Study on Full-length Human Ku70 with Double Stranded DNA: Dynamics, Interactions and Functional Implications

The Ku70/80 heterodimer is the first repair protein in the initial binding of double-strand break (DSB) ends following DNA damage, and is a component of nonhomologous end joining repair, the primary pathway for DSB repair in mammalian cells. In this study we constructed a full-length human Ku70 structure based on its crystal structure, and performed 20 ns conventional molecular dynamic (CMD) simulations on this protein and several other complexes with short DNA duplexes of different sequences. The trajectories of these simulations indicated that, without the topological support of Ku80, the residues in the bridge and C-terminal arm of Ku70 are more flexible than other experimentally identified domains. We studied the two missing loops in the crystal structure and predicted that they are also very flexible. Simulations revealed that they make an important contribution to the Ku70 interaction with DNA. Dislocation of the previously studied SAP domain was observed in several systems, implying its role in DNA binding. Targeted molecular dynamic (TMD) simulation was also performed for one system with a far-away 14bp DNA duplex. The TMD trajectory and energetic analysis disclosed detailed interactions of the DNA-binding residues during the DNA dislocation, and revealed a possible conformational transition for a DSB end when encountering Ku70 in solution. Compared to experimentally based analysis, this study identified more detailed interactions between DNA and Ku70. Free energy analysis indicated Ku70 alone is able to bind DNA with relatively high affinity, with consistent contributions from various domains of Ku70 in different systems. The functional implications of these domains in the processes of Ku heterodimerization and DNA damage recognition and repair can be characterized in detail based upon this analysis.

Hu, Shaowen↗
NASA NTRS2011

Computational Study of Laminar Flow Control on a Subsonic Swept Wing Using Discrete Roughness Elements

A combination of parabolized stability equations and secondary instability theory has been applied to a low-speed swept airfoil model with a chord Reynolds number of 7.15 million, with the goals of (i) evaluating this methodology in the context of transition prediction for a known configuration for which roughness based crossflow transition control has been demonstrated under flight conditions and (ii) of analyzing the mechanism of transition delay via the introduction of discrete roughness elements (DRE). Roughness based transition control involves controlled seeding of suitable, subdominant crossflow modes, so as to weaken the growth of naturally occurring, linearly more unstable crossflow modes. Therefore, a synthesis of receptivity, linear and nonlinear growth of stationary crossflow disturbances, and the ensuing development of high frequency secondary instabilities is desirable to understand the experimentally observed transition behavior. With further validation, such higher fidelity prediction methodology could be utilized to assess the potential for crossflow transition control at even higher Reynolds numbers, where experimental data is currently unavailable.

Li, Fei↗
NASA NTRS2012

Computational Study of the Impact of Unsteadiness on the Aerodynamic Performance of a Variable- Speed Power Turbine

The design-point and off-design performance of an embedded 1.5-stage portion of a variable-speed power turbine (VSPT) was assessed using Reynolds-Averaged Navier-Stokes (RANS) analyses with mixing-planes and sector-periodic, unsteady RANS analyses. The VSPT provides one means by which to effect the nearly 50 percent main-rotor speed change required for the NASA Large Civil Tilt-Rotor (LCTR) application. The change in VSPT shaft-speed during the LCTR mission results in blade-row incidence angle changes of as high as 55 . Negative incidence levels of this magnitude at takeoff operation give rise to a vortical flow structure in the pressure-side cove of a high-turn rotor that transports low-momentum flow toward the casing endwall. The intent of the effort was to assess the impact of unsteadiness of blade-row interaction on the time-mean flow and, specifically, to identify potential departure from the predicted trend of efficiency with shaft-speed change of meanline and 3-D RANS/mixing-plane analyses used for design.

Welch, Gerard E.↗
NASA NTRS2017

Computational Study of Combustor-Turbine Interactions

The Open National Combustion Code (OpenNCC) is applied to the simulation of a realisticcombustor configuration [Energy Efficient Engine (E(exp. 3))] in order to investigate the unsteady flow fields inside the combustor and around the first stage stator of a high pressure turbine (HPT). We consider one-twelfth (24 degrees) of the full annular E(exp. 3) combustor with three different geometries of the combustor exit: one without the vane, and two others with the vane set at different relative positions in relation to the fuel nozzle (clocking). Although it is common to take the exit flow profiles obtained by separately simulating the combustor and then feed it as the inflow profile when modeling the HPT, our studies show that the unsteady flow fields are influenced by the presence of the vane as well as clocking. More importantly, the characteristics (e.g., distribution and strength) of the high temperature spots (i.e., hot-streaks) appearing on the vane significantly alters. This indicates the importance of simultaneously modeling both the combustor and the HPT to understand the mechanics of the unsteady formulation of hot-streaks.

turbines↗
NASA NTRS2017

Computational Study of Combustor-Turbine Interactions

The Open National Combustion Code (OpenNCC) is applied to the simulation of a realisticcombustor configuration (Energy Efficient Engine (E3)) in order to investigate the unsteady flow fields inside the combustor and around the first stage stator of a high pressure turbine (HPT). We consider one-twelfth (24 degrees) of the full annular E3 combustor with three different geometries of the combustor exit: one without the vane, and two others with the vane set at different relative positions in relation to the fuel nozzle (clocking). Although it is common to take the exit flow profiles obtained by separately simulating the combustor and then feed it as the inflow profile when modeling the HPT, our studies show that the unsteady flow fields are influenced by the presence of the vane as well as clocking. More importantly, the characteristics (e.g., distribution and strength) of the high temperature spots (i.e., hot-streaks) appearing on the vane significantly alters. This indicates the importance of simultaneously modeling both the combustor and the HPT to understand the mechanics of the unsteady formulation of hot-streaks.

turbines↗
NASA NTRS2018

Experimental and Computational Study of Tones Occurring with a Coaxial Nozzle

Tones were encountered in large-scale, multi-stream nozzle tests in the Aeoacoustics Propulsion Laboratory (AAPL). A different coaxial nozzle used in a past experiment also produced tones. In this paper, we present experimental and COMSOL results addressing the tone mechanism in the latter nozzle.

Zaman, Khairul↗
NASA NTRS2016

A Computational Study of a Phenolic Based Polymer with a Spring-Like Structure

We report the stretching potentials for a helical phenolic-based polymer with high symmetry and a spring-like structure that can be stretched by a factor of 4 along the spring direction and still return to its original structure. We hope that synthetic polymer chemists assess if this polymer or a similar one can be synthesized and tested.

Charles W Bauschlicher↗
NASA NTRS2020

A Computational Study to Investigate the Effect of Defect Geometries on the Fatigue Crack Driving Forces in Powder-Bed AM Materials

Powder-bed additive manufacturing (AM) processes are associated with the formation of multiple types of process-specific pores, including but not limited to lack-of-fusion (LoF) and keyhole pores. The performance of an AM component is dependent on the type of pores, their density and their proximity to the free surface, and other heterogeneities in the microstructure. In order to characterize the influence of porosity on the mechanical behavior of AM materials, it is imperative to quantitatively analyze the heterogeneous strain accumulation in the vicinity of porosity. Process-specific microstructure models are generated using SPPARKS, an open-source process simulation code. Spherical keyhole or irregular LoF pores are embedded into the microstructure models, which are meshed and input into a finite element code, ScIFEN, to solve for the heterogeneous strain localization in the vicinity of the pores. Given the non-smooth geometries of LoF pores, they readily promote strain accumulation in their vicinity thereby increasing the propensity of initiating fatigue cracks.

Saikumar R Yeratapally↗
NASA NTRSDate not supplied

Computational Study of Modeling Fully-coupled Combustor-Turbine Interactions by the Open National Combustion Code (OpenNCC)

We investigate the flow fields inside the combustor and the high-pressure turbine including the stator and moving rotors, from the Energy Efficient Engine (E3) program. We then compare the fully-coupled simulations results with the prior results from the sequential approach, where key performance metrics for the combustor and HPT are compared. The results will provide one example of the impact of performing fully-coupled combustor/HPT simulations relative to sequential (one-way coupled) combustor and HPT simulations.

CFD↗
NASA NTRSDate not supplied

Computational Study of Modeling Fully-coupled Combustor-Turbine Interactions by the Open National Combustion Code (OpenNCC)

We investigate the flow fields inside the combustor and the high-pressure turbine including the stator and moving rotors, from the Energy Efficient Engine (E3) program. We then compare the fully-coupled simulations results with the prior results from the sequential approach, where key performance metrics for the combustor and HPT are compared. The results will provide one example of the impact of performing fully-coupled combustor/HPT simulations relative to sequential (one-way coupled) combustor and HPT simulations.

CFD↗
NASA NTRS2022

Experimental and Computational Study of the X-59 Wind Tunnel Model at Glenn Research Center 8- by 6-foot Supersonic Wind Tunnel

The Commercial Supersonics Technology (CST) Project under the NASA Advanced Air Vehicles Program (AAVP) focuses on developing technologies for enabling designs of future commercial supersonic aircraft. Many different technology areas are being addressed, such as designing airframes for better efficiency, improving engine integration for minimizing noise, maximizing combustion efficiency, and reducing high-altitude emissions, but the greatest emphasis has been on understanding the contributions to sonic boom loudness and learning how to shape the airframe and integrate the engine(s) such that the boom noise is minimized.

CST↗