Search NASA⌕ Search

SEARCH · Search NASA

Results for “surface complexation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Unsteady, Transonic Flow Around Delta Wings Undergoing Coupled and Natural Modes Response: A Multidisciplinary Problem

The unsteady, three-dimensional Navier-Stokes equations coupled with the Euler equations of rigid-body dynamics are sequentially solved to simulate and analyze the aerodynamic response of a high angle of attack delta wing undergoing oscillatory motion. The governing equations of fluid flow and dynamics of the multidisciplinary problem are solved using a time-accurate solution of the laminar, unsteady, compressible, full Navier- Stokes equations with the implicit, upwind, Roe flux-difference splitting, finite-volume scheme and a four-stage Runge-Kutta scheme, respectively. The primary model under consideration consists of a 65 deg swept, sharp-edged, cropped delta wing of zero thickness at 20 deg angle of attack. In a freestream of Mach 0.85 and Reynolds number of 3.23 x 10(exp 6), the flow over the upper surface of the wing develops a complex shock system which interacts with the leading-edge primary vortices producing vortex breakdown. The effect of the oscillatory motion of the wing on the vortex breakdown and overall aerodynamic response is detailed to provide insight to the complicated physics associated with unsteady flows and the phenomenon of wing rock. Forced sinusoidal single and coupled mode rolling and pitching motion is presented for the wing in a transonic freestream. The Reynolds number, frequency of oscillation, and the phase angle are varied. Comparison between the single and coupled mode forced rolling and pitching oscillation cases illustrate the effects of coupling the motion. This investigation shows that even when coupled, forced rolling oscillation at a reduced frequency of 2(pi) eliminates the vortex breakdown which results in an increase in lift. The coupling effect for in phase forced oscillations show that the lift coefficient of the pitching-alone case and the rolling-moment coefficient of the rolling-alone case dominate the resulting response. However, with a phase lead in the pitching motion, the coupled motion results in a non-periodic response of the rolling moment. The second class of problems involve releasing the wing in roll to respond to the flowfield. Two models of sharp-edged delta wings, the previous 65 deg swept model and an 80 deg swept, sharp-edged delta wing, are used to observe the aerodynamic response of a wing free to roll in a transonic and subsonic freestream, respectively. These cases demonstrate damped oscillations, self-sustained limit cycle oscillations, and divergent rolling oscillations. Ultimately, an active control model using a mass injection system was applied on the surface of the wing to suppress the self-sustained limit cycle oscillation known as wing rock. Comparisons with experimental investigations complete this study, validating the analysis and illustrating the complex details afforded by computational investigations.

Menzies, Margaret Anne↗
DOE OSTI2020

Time-Lapse Gravity Monitoring of CO2 Migration Based on Numerical Modeling of a Faulted Storage Complex

In this study, the performance of both surface and borehole time-lapse gravity monitoring to detect CO2 leakage from a carbon storage site is evaluated. Several hypothetical scenarios of CO2 migration in a leaky fault, and thief zones at different depths at the Kimberlina site (California, USA) constitute the basis of the approach. The CO2 displacement is simulated using the TOUGH2 simulator applied to a detailed geological model of the site. The gravity responses to these CO2 plumes are simulated using forward modeling with sensors at ground surface and in vertical boreholes. Results of inversion on one scenario are also presented. The surface-based gravity responses obtained for the different leakage scenarios demonstrate that leakage can be detected at the surface in all the scenarios but the time to detection is highly variable (10 to 40 years) and dependent on the detection threshold considered. Borehole measurements of the vertical component of gravity provide excellent constrains in depth when they are located in proximity of the density anomaly associated with the presence of CO2, thus discriminating multiple leaks in different thief zones. Joint inversion of surface and borehole data can bring valuable information of the occurrence of leakages and their importance by providing a reasonable estimate of mass of displaced fluids. This study demonstrates the importance of combining multiphase flow simulations with gravity modeling in order to define if and when gravity monitoring would be applicable at a given storage site.

Time-lapse gravity monitoring, leak detection, CCS↗
DOE OSTI2024

A computational approach to complex junctions and interfaces

Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.

2D materials↗
NASA NTRS1985

A first-order time-domain Green's function approach to supersonic unsteady flow

A time-domain Green's Function Method for unsteady supersonic potential flow around complex aircraft configurations is presented. The focus is on the supersonic range wherein the linear potential flow assumption is valid. The Green's function method is employed in order to convert the potential-flow differential equation into an integral one. This integral equation is then discretized, in space through standard finite-element technique, and in time through finite-difference, to yield a linear algebraic system of equations relating the unknown potential to its prescribed co-normalwash (boundary condition) on the surface of the aircraft. The arbitrary complex aircraft configuration is discretized into hyperboloidal (twisted quadrilateral) panels. The potential and co-normalwash are assumed to vary linearly within each panel. Consistent with the spatial linear (first-order) finite-element approximations, the potential and co-normalwash are assumed to vary linearly in time. The long range goal of our research is to develop a comprehensive theory for unsteady supersonic potential aerodynamics which is capable of yielding accurate results even in the low supersonic (i.e., high transonic) range.

Freedman, M. I.↗
NASA NTRS1991

Microwave properties of YBa2Cu3O(7-delta) high-transition-temperature superconducting thin films measured by the power transmission method

The microwave response of YBa2Cu3O(7-delta) superconducting thin films deposited on LaAlO3, MgO, YSZ, and LaGaO3 substrates are studied. It is found that the microwave transmission properties are very weakly dependent on temperature in the normal state but change drastically upon transition to the superconducting state. In particular, the transmission decreases and there is a negative phase shift with respect to the phase at room temperature when the sample is cooled through its transition temperature. The magnetic penetration depth for all the films was determined from the surface reactance of the films. The microwave complex conductivity is determined in both the normal and the superconducting state. It is observed that both sigma1 and sigma2 increase in transition to the superconducting state. The surface resistivity is calculated for all the films.

Miranda, F. A.↗
NASA NTRS2008

Lunar Dust Charging by Secondary Electron Emission and its Complex Role in the Lunar Environment

The lunar surface is covered with a thick layer of micron/sub-micron size dust grains formed by billions of years of meteoritic impact. With virtually no atmosphere and exposed to the solar wind plasma and solar electromagnetic radiation, the lunar surface and the dust grains are electrostatically charged. The dominant charging processes include: photoelectric emissions (UV, X-rays), impact of solar wind electrons and ions, and secondary electron emissions (SEE) induced by energetic solar wind electrons. During the Apollo missions, the astronauts found the lunar dust to be extraordinarily high in its adhesive characteristics, sticking to the suits and the mechanical equipment. Electrostatically charged lunar dust is believed to be transported over long distances by the induced electric fields, as indicated by the observed dust streamers and the horizon glow [e.g., 1-3]. The hazardous effects of dust in the lunar environment are recognized to be one of the major issues that must be addressed in planning the forthcoming missions for robotic and human exploration of the Moon. Theoretical studies are being performed along with the development of analytical models and a variety of experimental investigations, to better understand the lunar dust phenomena. [e.g., 4-6]. The lunar dust is believed to be charged negatively on the lunar night-side by interaction With solar wind electrons. However, rigorous theoretical expressions for calculation of SEE yields and the sticking efficiencies of individual micron size dust grains are not yet available, and the information has to be obtained by experiment. On theoretical considerations, however, it is well recognized that SEE yields, similar to the photoelectric yields for small-size grains, would be totally different from the corresponding bulk values [e.g., 7-9]. Some theoretical models for charging of individual small spherical particles have been developed [e.g., 10], and some limited measurements on individual metallic dust grains at keV electron energies have been made [e.g., i 1]. In this paper, we present the first measurements of the secondary electron emission yields of individual micron/sub-micron size dust grains selected from sample returns of Apollo 11 and Apollo 17 missions.

Abbas, M. M.↗
NASA NTRS1995

On the spatial distribution of magnetic fields on the solar surface

Recent measurements of solar surface magnetic fields suggest that the spatial distribution of these fields is fractal. In order to understand the physical basis for such geometric complexity, we study here the advection of magnetic flux tubes relatively simple random motions on the surface of a fluid and investigate the spatial statistics of the resulting surface field. While this study does not directly address the question of why solar surface fields have the observed spatial structure, it is designed to build our intuition about how surface flows lead to complex spatial structuring of magnetic fields. As part of our study, we discuss the various methods by which one can describe the spatial distribution of the surface magnetic flux and relate them mathematically; this turns out to be a crucial point of our work since, as we show, a number of previous analyses have misinterpreted the analysis procedures for determining fractal dimensions. Our principal result is the explicit demonstration that simple random flows lead to magnetic flux spatial distributions with a multifractal dimension spectrum. Furthermore, we demonstrate that this magnetic spatial structure is generic, i.e., is characteristic of a very large class of random flows.

Tao, L.↗
NASA NTRS1996

Formation of Ordered Arrays of Proteins on Surfaces

Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or with surfaces, but because of the structural complexity of protein molecules, the magnitude of these effects is usually estimated based on idealized models of the molecular geometry, e.g., spheres or spheroids. The calculations reported here seek to account for both the geometric irregularity of protein molecules and the material properties of the interacting media. While the latter are found to fall in the generally accepted range, the molecular shape is shown to cause the magnitudes of the interactions to differ significantly from those calculated using idealized models, with important consequences. First, the roughness of the molecular surface leads to much lower average interaction energies for both protein-protein and protein-surface cases relative to calculations in which the protein molecule is approximated as a sphere. These results indicate that a form of steric stabilization may be an important effect in protein solutions. Underlying this behavior is appreciable orientational dependence, one reflection of which is that molecules of complementary shape are found to exhibit very strong attractive dispersion interactions. Although this has been widely discussed previously in the context of molecular recognition processes, the broader implications of these phenomena may also be important at larger molecular separations, e.g., in the dynamics of aggregation, precipitation and crystal growth.

Lenhoff, A. M.↗
NASA NTRS1996

Van der Waals Interactions Involving Proteins

Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or with surfaces, but because of the structural complexity of protein molecules, the magnitude of these effects is usually estimated based on idealized models of the molecular geometry, e.g., spheres or spheroids. The calculations reported here seek to account for both the geometric irregularity of protein molecules and the material properties of the interacting media. Whereas the latter are found to fall in the generally accepted range, the molecular shape is shown to cause the magnitudes of the interactions to differ significantly from those calculated using idealized models. with important consequences. First, the roughness of the molecular surface leads to much lower average interaction energies for both protein-protein and protein-surface cases relative to calculations in which the protein molecule is approximated as a sphere. These results indicate that a form of steric stabilization may be an important effect in protein solutions. Underlying this behavior is appreciable orientational dependence, one reflection of which is that molecules of complementary shape are found to exhibit very strong attractive dispersion interactions. Although this has been widely discussed previously in the context of molecular recognition processes, the broader implications of these phenomena may also be important at larger molecular separations, e.g., in the dynamics of aggregation, precipitation, and crystal growth.

Roth, Charles M.↗
DOE OSTI2024

Catalytic Resonance Theory: Forecasting the Flow of Programmable Catalytic Loops

Chemical transformations on catalyst surfaces occur through series and parallel reaction pathways. These complex networks and their behavior can be most simply evaluated through a three-species surface reaction loop (A* to B* to C* to A*) that is internal to the overall chemical reaction. Application of an oscillating dynamic catalyst to this reactive loop has been shown to exhibit one of three types of behavior: (1) a positive net flux of molecules about the loop in the clockwise direction, (2) a negative net flux of molecules about the loop in the counterclockwise direction, or (3) negligible flux of molecules about the loop at the limit cycle of reaction. Three-species surface loops were simulated with microkinetic modeling to assess the reaction loop behavior resulting from a catalytic surface oscillating between two or more catalyst surface energy states. Selected input parameters for the simulations spanned an 11-dimensional parameter space using 127 688 different parameter combinations. Their converged limit cycle solutions were analyzed for their loop turnover frequencies, the majority of which were found to be approximately zero. Classification and regression machine learning models were trained to predict the sign and magnitude of the loop turnover frequency and successfully performed above accessible baselines. Notably, the classification models exhibited a baseline weighted F1 score of 0.49, whereas trained models achieved weighted F1 scores of 0.94 and 0.96 when trained on the parameters used to define the simulations and derived rate constants, respectively. The trained models successfully predicted catalytic loop behavior, and interpretation of these models revealed all input parameters to be important for the prediction and performance of each model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Application of response surface techniques to helicopter rotor blade optimization procedure

In multidisciplinary optimization problems, response surface techniques can be used to replace the complex analyses that define the objective function and/or constraints with simple functions, typically polynomials. In this work a response surface is applied to the design optimization of a helicopter rotor blade. In previous work, this problem has been formulated with a multilevel approach. Here, the response surface takes advantage of this decomposition and is used to replace the lower level, a structural optimization of the blade. Problems that were encountered and important considerations in applying the response surface are discussed. Preliminary results are also presented that illustrate the benefits of using the response surface.

Henderson, Joseph Lynn↗
DOE OSTI2023

Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment

Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human activities such as agriculture, water purification, energy production and storage, environmental contaminant remediation, and nuclear waste repository management. The onset of the 21st century marked the beginning of a more detailed understanding of mineral aqueous interfaces enabled by advances in techniques that use tunable high-flux focused ultrafast laser and X-ray sources to provide near-atomic measurement resolution, as well as by nanofabrication approaches that enable transmission electron microscopy in a liquid cell. This leap into atomic- and nanometer-scale measurements has uncovered scale-dependent phenomena whose reaction thermodynamics, kinetics, and pathways deviate from previous observations made on larger systems. A second key advance is new experimental evidence for what scientists hypothesized but could not test previously, namely, interfacial chemical reactions are frequently driven by “anomalies” or “non-idealities” such as defects, nanoconfinement, and other nontypical chemical structures. Third, progress in computational chemistry has yielded new insights that allow a move beyond simple schematics, leading to a molecular model of these complex interfaces. In combination with surface-sensitive measurements, we have gained knowledge of the interfacial structure and dynamics, including the underlying solid surface and the immediately adjacent water and aqueous ions, enabling a better definition of what constitutes the oxide– and silicate–water interfaces. This critical review discusses how science progresses from understanding ideal solid–water interfaces to more realistic systems, focusing on accomplishments in the last 20 years and identifying challenges and future opportunities for the community to address. Further, we anticipate that the next 20 years will focus on understanding and predicting dynamic transient and reactive structures over greater spatial and temporal ranges as well as systems of greater structural and chemical complexity. Closer collaborations of theoretical and experimental experts across disciplines will continue to be critical to achieving this great aspiration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Heat Transfer from Radiatively Heated Material in a Low Reynolds Number Microgravity Environment

A mathematical model of the transient three-dimensional heat transfer between a slowly moving ambient gas stream and a thermally thick or thin flat surface heated by external radiation in a microgravity environment is presented. The problem is motivated in part by fire safety issues in spacecraft. The gas phase is represented by variable property convection-diffusion energy and mass conservation equations valid at low Reynolds numbers. The absence of gravity and low Reynolds number together permit the flow to be represented by a self-consistent velocity potential determined by the ambient velocity and the thermal expansion in the gas. The solid exchanges energy with the gas by conduction/convection and with the surroundings by surface absorption and re-emission of radiation. Heat conduction in the solid is assumed to be one dimensional at each point on the surface as a consequence of the limited times (of order of 10 seconds) of interest in these simulations. Despite the apparent simplicity of the model, the results show a complex thermally induced flow near the heated surface. The thermal exchange between the gas and solid produces an outward sourcelike flow upstream of the center of the irradiated area and a sinklike flow downstream. The responses of the temperature fields and the associated flows to changes in the intensity of the external radiation and the ambient velocity are discussed.

Yamashita, H.↗
NASA NTRS1993

An initial comparison of CFD with experiment for a geometrically simplified STOVL model

The transition flight performance of a representative Short Take-Off or Vertical Landing (STOVL) model is investigated using side-by-side experimental and numerical simulations. The model consists of a 60 deg cropped delta wing planform; a simple fuselage shape blended to the wing; and tandem, circular, high-pressure-air lift jets that exit perpendicular to the flat lower surface. The configuration was chosen to minimize the geometric modeling complexity while retaining the important flow physics of the lift-jet/aerodynamic surface interaction. Three-dimensional, turbulent Navier-Stokes computations are made using a multiple, overset grid scheme. Results are presented and compared with the measured forces and pressures for the model at a freestream Mach number of 0.14 and a 10 deg angle-of-attack without lift jets operating. Computed surface flow patterns and particle traces show that the simulation predicts primary and secondary wing leading edge vortices for these conditions.

Roth, Karlin R.↗
NASA NTRS1985

A first-order Green's function approach to supersonic oscillatory flow: A mixed analytic and numeric treatment

A frequency domain Green's Function Method for unsteady supersonic potential flow around complex aircraft configurations is presented. The focus is on the supersonic range wherein the linear potential flow assumption is valid. In this range the effects of the nonlinear terms in the unsteady supersonic compressible velocity potential equation are negligible and therefore these terms will be omitted. The Green's function method is employed in order to convert the potential flow differential equation into an integral one. This integral equation is then discretized, through standard finite element technique, to yield a linear algebraic system of equations relating the unknown potential to its prescribed co-normalwash (boundary condition) on the surface of the aircraft. The arbitrary complex aircraft configuration (e.g., finite-thickness wing, wing-body-tail) is discretized into hyperboloidal (twisted quadrilateral) panels. The potential and co-normalwash are assumed to vary linearly within each panel. The long range goal is to develop a comprehensive theory for unsteady supersonic potential aerodynamic which is capable of yielding accurate results even in the low supersonic (i.e., high transonic) range.

Freedman, M. I.↗
DOE OSTI2017

Quantum chemical study of the structures and dynamic behavior of tricarbonyl complexes of Group 6 metals (Cr, Mo, W) with polyaromatic hydrocarbons using the density functional theory

The quantum chemical study of the mechanism was performed for tricarbonyl η{sup 6}-complexes of coronene I-M and kekulene II-M (M = Cr, Mo, W) by the density functional method. The activation barriers of η{sup 6},η{sup 6}-interring haptotropic rearrangements (IHR), being the migration of the metaltricarbonyl group M(CO){sub 3} from one six-membered aromatic ring to another, were determined. The processes of η{sup 6},η{sup 6}-IHR in the metal tricarbonyl complexes with relatively high polycyclic aromatic hydrocarbons (PAH) I and II occur with close energy barriers (ΔG{sup ≠} ≈ 20—25 kcal mol{sup –1}), which are lower than the barriers (ΔG{sup ≠} ~ 30 kcal mol{sup –1}) of similar transformations measured or calculated earlier for the chromium tricarbonyl complexes of naphthalene and its derivatives and other PAH. For the molybdenum tricarbonyl complexes the activation barriers of η{sup 6},η{sup 6}-IHR decrease additionally by ~ 5 kcal mol{sup –1} compared to those for the chromium tricarbonyl complexes, whereas for the tungsten tricarbonyl complexes they increase again and become approximately equal to the activation barriers of similar chromium tricarbonyl complexes. All stationary states on the potential energy surface determining the mechanism of η{sup 6},η{sup 6}-IHR are characterized by a decrease in hapticity compared to the initial and final complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Testbed Results for Scalar and Vector Radiative Transfer Computations of Light in Atmosphere-Ocean Systems

We generate and tabulate reflectance values of the Stokes parameters I, Q, and U of upwelling radiance just above a rough ocean surface and at the top of the atmosphere (TOA) for 100 scattering geometries, four atmosphere-ocean systems, and four wavelengths. The atmosphere-ocean systems increase in complexity from (a) a molecular atmosphere above a rough ocean surface (AOS-I model); to (b) a pure water body below a rough ocean surface (AOS-II model); to (c) a fully-coupled simple atmosphere-ocean system (AOS-III model) containing a molecular atmosphere, rough ocean surface, and pure water; to (d) a fully-coupled complex atmosphere-ocean system (AOS-IV model) that includes scattering by molecules, rough ocean surface, pure water, and hydrosols. Our wavelengths (350, 450, 550, and 650 nm) capture the ultraviolet-visible range. Our tables provide radiative transfer (RT) testbed results for atmosphere-ocean systems with an accuracy that surpasses the measurement accuracy of state-of-the-art polarimeters. To validate the accuracy of these tables we performed computations using three independent RT codes that provide deterministic numerical solutions for the RT equation. The agreement is 10(exp –5) for AOS-IV model, and 10(exp –6) for the other models. The degree of linear polarization computed by these RT codes differs by ≤0.2% for 15 isolated cases of tabulated reflectance values, and by ≤0.1% for all remaining cases. We also provide comparisons with results obtained by a stochastic RT code for AOS-I model. The agreement between the deterministic and stochastic results for this model is 10(exp –5) at TOA, and 10(exp –6) above the ocean surface.

Polarimeters↗
DOE OSTI2023

Shivalik Plasma Device-I, a glow discharge device to study the collective dynamics of dusty plasma

Using a uniquely configured glow discharge-based Shivalik Plasma Device-I, we demonstrate a variety of collective phenomena in dusty plasma away from the glow discharge region. The cylindrical glass device produces plasma using parallel disc-shaped electrodes with a smaller anode size than the cathode. The dust microparticles are initially sprinkled over the grounded cathode. These particles acquire a significant negative charge upon plasma formation, resulting in their levitation due to the balance between the Coulomb force and gravity. The new device supports the levitation of a big-sized (10 × 8 × 5 cm 3 ) three-dimensional dust cloud over the glass surface. It contrasts the dusty plasma formations in-between electrodes reported earlier. As the discharge voltage varies from high to low, the dust cloud travels from over the glass surface to between the electrodes. A complex interplay of dust void over the cathode, a sharp density gradient, and gravity lead to self-excitation of collective dust phenomena. It includes dust density waves (phase velocity, v ph ~4 cm/s), dust cloud oscillation (frequency, f = 5 Hz), sheared flow (flow velocity, v f ~ 1 cm/s), and multiple-sized dust vortices. These dust vortices provided an excellent platform for studying turbulent mixing phenomena. The power spectrum analysis agreed with two-dimensional Kolmogorov power-law scaling. This is an ideal dusty plasma apparatus where we can create or move the dust cloud to a location of choice from the glass surface to in-between the electrodes and excite one among many collective dust dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗