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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Magnetic effects change our view of the Heliosheath

In this paper we review these recent results, and present an additional simulation with constant neutral atom background. In this case the jet is still present but with reduced intensity. Further study, e.g., including neutrals and the tilt of the solar rotation from the magnetic axis, is required before we can definitively address how the heliosheath behaves. Already we can say that this region presents remarkable dynamics, with turbulent flows, indicating that the heliosheath might be very different from what we previously thought.

turbulent flows↗
NASA NTRS1986

Simulation studies for surfaces and materials strength

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Halicioglu, T.↗
NASA NTRS1992

Single element injector testing for STME injector technology

An oxidizer-swirled coaxial element injector is being developed for application in the liquid oxygen/gaseous hydrogen Space Transportation Main Engine (STME) for the National Launch System (NLS) vehicle. This paper reports on the first two parts of a four part single injector element study for optimization of the STME injector design. Measurements of Rupe mixing efficiency and atomization characteristics are reported for single element versions of injection elements from two multielement injectors that have been recently hot fire tested. Rather than attempting to measure a definitive mixing efficiency or droplet size parameters of these injector elements, the purpose of these experiments was to provide a baseline comparison for evaluating future injector element design modifications. Hence, all the experiments reported here were conducted with cold flow simulants to nonflowing, ambient conditions. Mixing experiments were conducted with liquid/liquid simulants to provide economical trend data. Atomization experiments were conducted with liquid/gas simulants without backpressure. The results, despite significant differences from hot fire conditions, were found to relate to mixing and atomization parameters deduced from the hot fire testing, suggesting that these experiments are valid for trend analyses. Single element and subscale multielement hot fire testing will verify optimized designs before committing to fullscale fabrication.

Hulka, J.↗
NASA NTRS1994

Atomic Oxygen Treatment for Non-Contact Removal of Organic Protective Coatings from Painting Surfaces

Current techniques for removal of varnish (lacquer) and other organic protective coatings from paintings involve contact with the surface. This contact can remove pigment, or alter the shape and location of paint on the canvas surface. A thermal energy atomic oxygen plasma, developed to simulate the space environment in low Earth orbit, easily removes these organic materials. Uniform removal of organic protective coatings from the surfaces of paintings is accomplished through chemical reaction. Atomic oxygen will not react with oxides so that most paint pigments will not be affected by the reaction. For paintings containing organic pigments, the exposure can be carefully timed so that the removal stops just short of the pigment. Color samples of Alizarin Crimson, Sap Green, and Zinc White coated with Damar lacquer were exposed to atomic oxygen. The lacquer was easily removed from all of the samples. Additionally, no noticeable change in appearance was observed after the lacquer was reapplied. The same observations were made on a painted canvas test sample obtained from the Cleveland Museum of Art. Scanning electron microscope photographs showed a slight microscopic texturing of the vehicle after exposure. However, there was no removal or disturbance of the paint pigment on the surface. It appears that noncontact cleaning using atomic oxygen may provide a viable alternative to other cleaning techniques. It is especially attractive in cases where the organic protective surface cannot be acceptably or safely removed by conventional techniques.

Rutledge, Sharon K.↗
NASA NTRS2004

Atomic Oxygen Used to Restore Artworks

Techniques developed at the NASA Glenn Research Center to produce atomic oxygen in order to simulate the low-Earth-orbit environment for spacecraft materials testing can also be applied in the field of art restoration. Defaced or fire-damaged artwork can be treated with atomic oxygen to remove the damage and enable restoration that could not be accomplished with conventional methods. The process has been patented (U.S. Patents 5,560,781 and 5,693,241) and has been used to restore several works of art.

Banks, Bruce A.↗
NASA NTRS2023

An Observation-Based, Reduced-Form Model for Oxidation in the Remote Marine Troposphere

The hydroxyl radical (OH) fuels atmospheric chemical cycling as the main sink for methane and a driver of the formation and loss of many air pollutants, but direct OH observations are sparse. We develop and evaluate an observation-based proxy for short term, spatial variations in OH (Proxy OH ) in the remote marine troposphere using unprecedented and comprehensive measurements from the NASA Atmospheric Tomography (ATom) airborne campaign. Proxy OH is a reduced form of the OH steady-state equation representing the dominant OH production and loss pathways in the remote marine troposphere, according to box model simulations of OH constrained with ATom observations. Proxy OH comprises only eight variables that are generally observed by routine ground- or satellite-based instruments. ProxyOH scales linearly with in situ [OH] spatial variations along the ATom flight tracks (median r 2 = 0.90, interquartile range = 0.80 – 0.94 across 2 km altitude by 20° latitudinal regions). We deconstruct spatial variations in Proxy OH as a first-order approximation of the sensitivity of OH variations to individual terms. Two terms modulate within-region Proxy OH variations—water vapor (H 2 O) and, to a lesser extent, nitric oxide (NO). This implies that a limited set of observations could offer a novel avenue for observation-based mapping of OH spatial variations over much of the remote marine troposphere. Both H 2 O and NO are expected to change with climate, while NO also varies strongly with human activities. We also illustrate the utility of Proxy OH as a process-based approach for evaluating inter-model differences in remote marine tropospheric OH.

Colleen B. Baublitz↗
NASA NTRS1986

Formation and characterization of simulated small droplet icing clouds

Two pneumatic two-fluid atomizers operating at high liquid and gas pressures produced water sprays that simulated small droplet clouds for use in studying icing effects on aircraft performance. To measure median volume diameter, MVD or D sub v.5, of small droplet water sprays, a scattered-light scanning instrument was developed. Drop size data agreed fairly well with calculated values at water and nitrogen pressures of 60 and 20 psig, respectively, and at water and nitrogen pressures of 250 and 100 psig, respectively, but not very well at intermediate values of water and nitrogen pressure. MVD data were correlated with D sub 0, W sub N, and W sub w, i.e., orifice diameter, nitrogen, and water flowrate, respectively, to give the expression for MVD in microns.

Ingebo, R. D.↗
NASA NTRS1986

Formation and characterization of simulated small droplet icing clouds

Two pneumatic two-fluid atomizers operating at high liquid and gas pressures produced water sprays that simulated small droplet clouds for use in studying icing effects on aircraft performance. To measure median volume diameter, MVD or D sub v.5, of small droplet water sprays, a scattered-light scanning instrument was developed. Drop size data agreed fairly well with calculated values at water and nitrogen pressures of 60 and 20 psig, respectively, and at water and nitrogen pressures of 250 and 100 psig, respectively, but not very well at intermediate values of water and nitrogen pressure. MVD data were correlated with D sub O, W sub N, and W sub w, i.e., orifice diameter, nitrogen, and water flowrate, respectively, to give the expression for MVD in microns.

Ingebo, R. D.↗
NASA NTRS1985

Atomization data for spray combustion modeling

Computer models that simulate the energy release processes in spray combustion are highly dependent upon the quality of atomization data utilized. This paper presents results of analyses performed with a state-of-the-art rocket combustion code, demonstrating the important effects of initial droplet sizes and size distributions on combustion losses. Also, the questionable aspects and inapplicability of the generally available atomization data are discussed. One important and misunderstood aspect of the atomization process is the difference between spatial (concentration) and flux (temporal) droplet size distributions. These are addressed, and a computer model developed to assess this difference is described and results presented. Finally, experimental results are shown that demonstrate the often neglected effects of the local gas velocity field on the atomization process.

Ferrenberg, A. J.↗
NASA NTRSDate not supplied

REACTER: A Heuristic Method for Reactive Molecular Dynamics

REACTER (www.reacter.org) is a heuristic protocol that enables the simulation of complex reactions using atomistic molecular dynamics (MD) with a fixed-valence force field. Incorporating reactions into classical MD with this approach allows modeling of reactive systems over greatly-increased time scales, enabling systems to be modeled with MD that would not otherwise be feasible. One or more competing multi-step reactions or series of reactions can be invoked simultaneously. Special treatment can be applied to neighboring atoms to relax high energy configurations while the simulation progresses. The original version of REACTER, which was implemented in the open-source LAMMPS simulation package as fix bond/react, was only available for serial simulations. This work describes the expansion of fix bond/react for use in parallel simulations, as well as the addition of various new options, including deletion of reaction by-products, reversible reactions, and custom reaction constraints. These new capabilities are demonstrated through large-scale simulations (200,000+ atoms) of the polymerization of polystyrene and nylon 6,6. The morphologies of both polymers are analyzed after reaching >99% extent of polymerization. Finally, the newly-added reversible reactions feature is demonstrated by rupturing these highly-entangled systems under uniaxial strain by defining a chain scission reaction.

polymer simulations, molecular dynamics↗
NASA NTRS2001

Chemical and Flowfield Modeling for Enhanced Analysis of Contamination Experiments

This paper describes the application of a new Direct Simulation Monte Carlo (DSMC) code, the Molecular Beam Simulator (MBS), which is designed to analyze laboratory scale molecular beam-surface (and crossed-beam) experiments. The MBS is primarily intended to model experiments associated with spacecraft contamination effects, but it can also be used to simulate a variety of surface chemistry and reactive flow measurements. The MBS code is fully three-dimensional, includes a wide-range of chemical processes, and can model one or multiple pulsed (non-steady) sources. As an example application of the MBS code, a fast, pulsed, oxygen atom-surface experiment which examines the chemistry behind erosion of graphite by oxygen atoms is analyzed. Unsteady DSMC simulations show that experimental observations of excited molecular states after the pulse has hit the surface are consistent with two distinct chemical mechanisms: a direct one where the excited molecules are formed on the surface, and a two-step mechanism where ground state molecules formed on the surface are collisionally excited after they leave the surface by trailing oxygen atoms in the pulse. Further DSMC calculations suggest experiments which can distinguish between these mechanisms.

Braunstein, Matthew↗
NASA NTRSDate not supplied

Semi-Empirical Interatomic Potential for Large-Scale Molecular Dynamics Simulation of Metal-Oxide Systems

Classical molecular dynamics (MD) simulation can be applied to systems containing billions of atoms during times up to microseconds. However, utilization of a large-scale MD simulation requires reliable but computationally cheap interatomic potentials. In the case of metallic systems, embedded atom method (EAM) and Finnis-Sinclair (FS) potentials are the reasonable choices, but their development for multicomponent alloys is a challenge. Addition of oxygen atoms makes the problem of developing semi-empirical potentials even more difficult because the long-range Coulomb interaction cannot be neglected, and different atoms have different charges which vary during MD relaxation such that a charge equilibration procedure should be applied every MD step. As results researchers tend to avoid simulating metal-oxide systems. In this talk, a new Finnis-Sinclair (FS) Ni-Co-Cr potential will be presented. Special attention will be paid to reproducing of the element melting temperatures and clustering. Next, a charge transfer ionic potential (CTIP) developed to simulate the NiO properties will be presented. This potential utilizes the Ni FS potential and accounts for the Coulomb interaction in the vicinity of oxygen atoms. Fitting of the CTIP parameters and FS potential functions describing the interaction with oxygen atoms to the available experimental and ab initio data will be discussed. Results of MD simulation of interaction of NiO particles with dislocations in Ni will be shown.

molecular dynamics simulation↗
NASA NTRS2023

Molecular Dynamics Simulations of Austenite-Martensite Interfaces in NiTi Shape Memory Alloys

The unique properties of shape memory alloys (SMAs) arise from a reversible martensitic transformation. The nucleation and migration of austenite-martensite interfaces are the key to understanding the SMA properties. Molecular dynamics (MD) simulations can provide important atomic-scale information about these aspects of the transformation, but their time scales prevent the interface formation under near-equilibrium conditions relevant to experiment. We present a new MD methodology which allows for the natural formation of energetically preferred austenite-martensite interfaces under near-equilibrium conditions. Our simulation demonstrates that the interfaces in NiTi are semi-coherent, composed of a series of terrace planes and structural disconnections, and they migrate rapidly through single crystals with only a small thermodynamic driving force. In bi-crystals and polycrystals, the migration of these same interfaces is significantly impeded by grain boundaries and stored elastic energy. This behavior can result in SMA hysteresis via several mechanisms associated with nucleation and non-elastic strain accommodation.

Gabriel Plummer↗
NASA NTRS1993

Diffusion on Cu surfaces

Understanding surface diffusion is essential in understanding surface phenomena, such as crystal growth, thin film growth, corrosion, physisorption, and chemisorption. Because of its importance, various experimental and theoretical efforts have been directed to understand this phenomena. The Field Ion Microscope (FIM) has been the major experimental tool for studying surface diffusion. FIM have been employed by various research groups to study surface diffusion of adatoms. Because of limitations of the FIM, such studies are only limited to a few surfaces: nickel, platinum, aluminum, iridium, tungsten, and rhodium. From the theoretical standpoint, various atomistic simulations are performed to study surface diffusion. In most of these calculations the Embedded Atom Method (EAM) along with the molecular static (MS) simulation are utilized. The EAM is a semi-empirical approach for modeling the interatomic interactions. The MS simulation is a technique for minimizing the total energy of a system of particles with respect to the positions of its particles. One of the objectives of this work is to develop the EAM functions for Cu and use them in conjunction with the molecular static (MS) simulation to study diffusion of a Cu atom on a perfect as well as stepped Cu(100) surfaces. This will provide a test of the validity of the EAM functions on Cu(100) surface and near the stepped environments. In particular, we construct a terrace-ledge-kink (TLK) model and calculate the migration energies of an atom on a terrace, near a ledge site, near a kink site, and going over a descending step. We have also calculated formation energies of an atom on the bare surface, a vacancy in the surface, a stepped surface, and a stepped-kink surface. Our results are compared with the available experimental and theoretical results.

Karimi, Majid↗
NASA NTRS1990

LOX/hydrogen coaxial injector atomization test program

Quantitative information about the atomization of injector sprays is needed to improve the accuracy of computational models that predict the performance and stability margin of liquid propellant rocket engines. To obtain this data, a facility for the study of spray atomization is being established at NASA-Lewis to determine the drop size and velocity distributions occurring in vaporizing liquid sprays at supercritical pressures. Hardware configuration and test conditions are selected to make the cold flow simulant testing correspond as closely as possible to conditions in liquid oxygen (LOX)/gaseous H2 rocket engines. Drop size correlations from the literature, developed for liquid/gas coaxial injector geometries, are used to make drop size predictions for LOX/H2 coaxial injectors. The mean drop size predictions for a single element coaxial injector range from 0.1 to 2000 microns, emphasizing the need for additional studies of the atomization process in LOX/H2 engines. Selection of cold flow simulants, measurement techniques, and hardware for LOX/H2 atomization simulations are discussed.

Zaller, M.↗
NASA NTRS1990

LOX/Hydrogen Coaxial Injector Atomization Test Program

Quantitative information about the atomization of injector sprays is needed to improve the accuracy of computational models that predict the performance and stability margin of liquid propellant rocket engines. To obtain this data, a facility for the study of spray atomization is being established at NASA-Lewis to determine the drop size and velocity distributions occurring in vaporizing liquid sprays at supercritical pressures. Hardware configuration and test conditions are selected to make the cold flow simulant testing correspond as closely as possible to conditions in liquid oxygen (LOX)/gaseous H2 rocket engines. Drop size correlations from the literature, developed for liquid/gas coaxial injector geometries, are used to make drop size predictions for LOX/H2 coaxial injectors. The mean drop size predictions for a single element coaxial injector range from 0.1 to 2000 microns, emphasizing the need for additional studies of the atomization process in LOX/H2 engines. Selection of cold flow simulants, measured techniques, and hardware for LOX/H2 atomization simulations are discussed.

Zaller, M.↗
NASA NTRSDate not supplied

Scalable Variable Charge Molecular Dynamics Simulations of Metal-Oxide Systems

Interfaces between metals and oxides are an important feature in many technologically relevant materials, e.g., oxidation of metal surfaces, oxide-dispersion strengthened (ODS) alloys, dielectric components, and thermal barrier coatings among others. Experimental studies of such interfaces are challenging since the majority are buried within the bulk, making computational modeling an attractive alternative. Molecular dynamics (MD) simulations operate at the length scales relevant to many interface-mediated mechanisms, but the requisite interatomic potentials for metal-oxide systems require computationally expensive variable charge schemes to account for the disparate bonding types, thus often limiting their effectiveness. Here we introduce several improvements to the charge transfer interatomic potential (CTIP) model which enable greater computational efficiency for large scale MD simulations. Then, using a new CTIP parametrization for the Ni-O system, we demonstrate its capabilities to capture critical atomic scale mechanisms associated with metal-oxide interfaces. Long time scale simulations (>10 ns) are used to investigate high temperature oxidation and oxide precipitation from the melt, and large length scale simulations (> 1 million atoms) are used to study the interaction of dislocations with oxide particles. We have implemented the new CTIP model in the widely used, open-source MD code LAMMPS.

Gabriel Plummer↗
NASA NTRS2000

Computer Simulations of Small Molecules in Membranes: Insights from Computer Simulations into the Interactions of Small Molecules with Lipid Bilayers

Two of Ernest Overton's lasting contributions to biology are the Meyer-Overton relationship between the potency of an anesthetic and its solubility in oil, and the Overton rule which relates the permeability of a membrane to the oil-water partition coefficient of the permeating molecule. A growing body of experimental evidence, however, cannot be reconciled with these theories. In particular, the molecular nature of membranes, unknown to Overton, needs to be included in any description of these phenomena. Computer simulations are ideally suited for providing atomic-level information about the behavior of small molecules in membranes. The authors discuss simulation studies relevant to Overton's ideas. Through simulations it was found that anesthetics tend to concentrate at interfaces and their anesthetic potency correlates better with solubility at the water-membrane interface than with solubility in oil. Simulation studies of membrane permeation revealed the anisotropic nature of the membranes, as evidenced, for example, by the highly nonuniform distribution of free volume in the bilayer. This, in turn, influences the diffusion rates of solutes, which increase with the depth in the membrane. Small solutes tend to move by hopping between voids in the bilayer, and this hopping motion may be responsible for the deviation from the Overton rule of the permeation rates of these molecules.

Pohorille, Andrew↗