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NASA NTRS2009

Using Coupled Models to Study the Effects of River Discharge on Biogeochemical Cycling and Hypoxia in the Northern Gulf of Mexico

We describe emerging capabilities to understand physical processes and biogeoehemical cycles in coastal waters through the use of satellites, numerical models, and ship observations. Emerging capabilities provide significantly improved ability to model ecological systems and the impact of environmental management actions on them. The complex interaction of physical and biogeoehemical processes responsible for hypoxic events requires an integrated approach to research, monitoring, and modeling in order to fully define the processes leading to hypoxia. Our efforts characterizes the carbon cycle associated with river plumes and the export of organic matter and nutrients form coastal Louisiana wetlands and embayments in a spatially and temporally intensive manner previously not possible. Riverine nutrients clearly affect ecosystems in the northern Gulf of Mexico as evidenced in the occurrence of regional hypoxia events. Less known and largely unqualified is the export of organic matter and nutrients from the large areas of disappearing coastal wetlands and large embayments adjacent to the Louisiana Continental Shelf. This project provides new methods to track the river plume along the shelf and to estimate the rate of export of suspended inorganic and organic paniculate matter and dissolved organic matter form coastal habitats of south Louisiana.

COUPLED MODEL↗

NASA NTRS1989

Extension-torsion coupling behavior of advanced composite tilt-rotor blades

An analytic model was developed to study the extension-bend-twist coupling behavior of an advanced composite helicopter or tilt-rotor blade. The outer surface of the blade is defined by rotating an arbitrary cross section about an initial twist axis. The cross section can be nonhomogeneous and composed of generally anisotropic materials. The model is developed based upon a three dimensional elasticity approach that is recast as a coupled two-dimensional boundary value problem defined in a curvilinear coordinate system. Displacement solutions are written in terms of known functions that represent extension, bending, and twisting and unknown functions for local cross section deformations. The unknown local deformation functions are determined by applying the principle of minimum potential energy to the discretized two-dimensional cross section. This is an application of the Ritz method, where the trial function family is the displacement field associated with a finite element (8-node isoparametric quadrilaterals) representation of the section. A computer program was written where the cross section is discretized into 8-node quadrilateral subregions. Initially the program was verified using previously published results (both three-dimensional elasticity and technical beam theory) for pretwisted isotropic bars with an elliptical cross section. In addition, solid and thin-wall multi-cell NACA-0012 airfoil sections were analyzed to illustrate the pronounced effects that pretwist, initial twist axis location, and spar location has on coupled behavior. Currently, a series of advanced composite airfoils are being modeled in order to assess how the use of laminated composite materials interacts with pretwist to alter the coupling behavior of the blade. These studies will investigate the use of different ply angle orientations and the use of symmetric versus unsymmetric laminates.

Kosmatka, J. B.↗

NASA NTRS1994

Galactic cosmic ray abundances and spectra behind defined shielding

Linear Energy Transfer (LET) spectra have been measured for lunar missions and for several near Earth orbits ranging from 28 deg to 83 deg inclination. In some of the experiments the flux of Galactic Cosmic Rays (GCR) was determined separately from contributions caused by interactions in the detector material. Results of these experiments are compared to model calculations. The general agreement justifies the use of the model to calculate GCR fluxes. The magnitude of variations caused by solar modulation, geomagnetic shielding, and shielding by matter determined from calculated LET spectra is generally in agreement with experimental data. However, more detailed investigations show that there are some weak points in modeling solar modulation and shielding by material. These points are discussed in more detail.

Heinrich, W.↗

NASA NTRS2001

Thermodynamic Activity Measurements with Knudsen Cell Mass Spectrometry

Coupling the Knudsen effusion method with mass spectrometry has proven to be one of the most useful experimental techniques for studying the equilibrium between condensed phases and complex vapors. The Knudsen effusion method involves placing a condensed sample in a Knudsen cell, a small "enclosure", that is uniformly heated and held until equilibrium is attained between the condensed and vapor phases. The vapor is continuously sampled by effusion through a small orifice in the cell. A molecular beam is formed from the effusing vapor and directed into a mass spectrometer for identification and pressure measurement of the species in the vapor phase. Knudsen cell mass spectrometry (KCMS) has been used for nearly fifty years now and continues to be a leading technique for obtaining thermodynamic data. Indeed, much of the well-established vapor specie data in the JANAF tables has been obtained from this technique. This is due to the extreme versatility of the technique. All classes of materials can be studied and all constituents of the vapor phase can be measured over a wide range of pressures (approximately 10(exp -4) to 10(exp -11) bar) and temperatures (500-2800 K). The ability to selectively measure different vapor species makes KCMS a very powerful tool for the measurement of component activities in metallic and ceramic solutions. Today several groups are applying KCMS to measure thermodynamic functions in multicomponent metallic and ceramic systems. Thermodynamic functions, especially component activities, are extremely important in the development of CALPHAD (Calculation of Phase Diagrams) type thermodynamic descriptions. These descriptions, in turn, are useful for modeling materials processing and predicting reactions such as oxide formation and fiber/matrix interactions. The leading experimental methods for measuring activities are the Galvanic cell or electro-motive force (EMF) technique and the KCMS technique. Each has specific advantages, depending on material and conditions. The EMF technique is suitable for lower temperature measurements, provided a suitable cell can be constructed. KCMS is useful for higher temperature measurements in a system with volatile components. In this paper, we briefly review the KCMS technique and identify the major experimental issues that must be addressed for precise measurements. These issues include temperature measurements, cell material and cell design and absolute pressure calibration. The resolution of these issues are discussed together with some recent examples of measured thermodynamic data.

Copland, Evan H.↗

NASA NTRS1990

Creep and creep rupture of strongly reinforced metallic composites

A creep and creep damage theory is presented for metallic composites with strong fibers. Application is to reinforced structures in which the fiber orientation may vary throughout but a distinct fiber direction can be identified locally (local transverse isotropy). The creep deformation model follows earlier work and is based on a flow potential function that depends on invariants reflecting stress and the material symmetry. As the focus is on the interaction of creep and damage, primary creep is ignored. The creep rupture model is an extension of continuum damage mechanics and includes an isochronous damage function that depends on invariants specifying the local maximum transverse tension and the maximum longitudinal shear stress. It is posited that at high temperature and low stress, appropriate to engineering practice, these stress components damage the fiber/matrix interface through diffusion controlled void growth, eventually causing creep rupture. Experiments are outlined for characterizing a composite through creep rupture tests under transverse tension and longitudinal shear. Application is made to a thin-walled pressure vessel with reinforcing fibers at an arbitrary helical angle. The results illustrate the usefulness of the model as a means of achieving optimal designs of composite structures where creep and creep rupture are life limiting.

Robinson, D. N.↗

NASA NTRSDate not supplied

Computationally Guided Development of Components for High Energy Density Solid-State Lithium-Sulfur Batteries

All electric vertical take-off and landing vehicles (eVTOL) for urban air mobility (UAM) concepts face numerous challenging technical barriers before their introduction into the consumer marketplace. The most challenging of these technical barriers to overcome is developing an energy storage system capable of meeting the rigorous aerospace safety and performance criteria1. The performance metrics for eVTOL craft, such as specific energy, specific power, and safety, exceed those of electric automobiles by a factor of two to four. Current state-of-the-art (SOA) lithium-ion batteries are incapable of meeting the key performance criteria of energy and safety for eVTOL. Therefore, next generation advanced chemistries and designs must be developed to meet required performance metrics for electric aviation2. Beyond lithium-ion chemistries, such as lithium-sulfur, show promise in their high energy, while limitations exist in their power and cyclability due to low electrical conductivity and high intermediate solubility in organic liquid electrolytes. Several strategies to overcome the low electrical conductivity involve the use of selenium as a dopant in the active sulfur material, along with the incorporation of 2-dimensional electron-conducting holey-graphene to improve the composite cathodes electronic conductivity. Furthermore, combining this chemistry with a solid-electrolyte avoids the components’ dissolution issues3. However, the development of composite solid-state cathodes is non-trivial as several components must be intimately mixed so that the active component has sufficient access to both electrons and lithium ions to undergo full electrochemical conversion. Mathematical modeling of battery components can assist experimental design through a robust and rigorous combination of computational modeling techniques covering multiple length scales. The objective is to leverage modern computational materials methods combined with battery multiphysics tools to develop radically advanced compatible cathode and electrolyte materials, build and test solid state lithium-sulfur cells and packs. A NASA-based cross-organizational team of high-powered experts combined integrated computational predictive modeling, fundamental chemistry analysis, advanced material science, and battery cell development to tackle this very challenging, multidisciplinary problem. This presentation will show a multiscale computational modeling approach that has produced a novel particle dynamics method called Solid Electrolyte Sphere Approximation Model (SESAM). SESAM modeling targets the 1-10 µm scale structures and provides electromechanical and grain interactions for predictive design guidelines for the manufacturing of solid-state components. Parameters such as particle size and volume fraction of the constituent materials were modeled and experimentally fabricated to optimize electrochemical performance through improved microstructure design. Experimental feedback was provided through ionic and electronic conductivity assessment and structural analysis of developed materials and cell components.

battery↗

NASA NTRS1992

Models of atmosphere-ecosystem-hydrology interactions: Approaches and testing

Interactions among the atmosphere, terrestrial ecosystems, and the hydrological cycle have been the subject of investigation for many years, although most of the research has had a regional focus. The topic is broad, including the effects of climate and hydrology on vegetation, the effects of vegetation on hydrology, the effects of the hydrological cycle on the atmosphere, and interactions of the cycles via material flux such as solutes and trace gases. The intent of this paper is to identify areas of critical uncertainty, discuss modeling approaches to resolving those problems, and then propose techniques for testing. I consider several interactions specifically to illustrate the range of problems. These areas are as follows: (1) cloud parameterizations and the land surface, (2) soil moisture, and (3) the terrestrial carbon cycle.

Schimel, David S.↗

NASA NTRS1979

An analytical approach to evaluation of space radiation effects on materials for long-life missions

An analytical model was developed which quantifies effects on organic composite matrix materials of high energy electrons and of UV as well as interactions between the two radiations. Literature data on polyethylene were used to construct a degradation kinetics scheme corresponding to an Earth orbit at L=3. Analysis of the model showed that steady state concentrations of radicals put limits on accelerated test conditions. These conclusions were validated by an experimental study on polymethylmethacrylate using UV laser excitation. Relationships for balancing electron and UV radiations to equal acceleration factors are derived. Pulse radiolysis using an electron-beam along with time-resolved spectroscopy is shown to be able to separate primary form secondary reactions. Implications of these reactions to changes in engineering material properties are indicated. The use of mechanistic studies is discussed in the context of general test strategies for evaluating materials for space applications.

Moacanin, J.↗

NASA NTRS2004

Thermostructural Analysis of Carbon Cloth Phenolics "Ply Lifting" and Correlation to LHMEL Test Results

This paper provides a discussion of the history of Carbon Cloth Phenolic (CCP) ply lifting in the Redesigned Solid Rocket Motor (RSRM) Program, a brief presentation of theoretical methods used for analytical evaluation, and results of parametric analyses of CCP material subject to test conditions of the Laser Hardened Material Evaluation Laboratory. CCP ply lift can occur in regions of the RSRM nozzle where ply angle to flame surface is generally less than about 20 degrees. There is a heat rate dependence on likelihood and severity of the condition with the higher heating rates generally producing more ply lift. The event occurs in-depth, near the heated surface, where the load necessary to mechanically separate the CCP plies is produced by the initial stages of pyrolysis gas generation due to the thermal decomposition of the phenolic resin matrix. Due to the shallow lay-up angle of the composite, normal components of the indepth mechanical load, due to "pore pressure", are imparted primarily as a cross-ply tensile force on the interlaminar ply boundaries. Tensile capability in the cross-ply (out of plane) direction is solely determined by the matrix material capability. The elevated temperature matrix material capabilities are overcome by pressure induced mechanical normal stress and ply-lift occurs. A theoretical model used for CCP in-depth temperature, pressure, and normal stress prediction, based on first principles, is briefly discussed followed by a parametric evaluation of response variables subject to boundary conditions typical of on-going test programs at the LHMEL facility. Model response demonstrates general trends observed in test and provides insight into the interactivity of material properties and constitutive relationships.

Clayton, Louie↗

NASA NTRS1992

Monte Carlo modeling of atomic oxygen attack of polymers with protective coatings on LDEF

Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) will assist in understanding the mechanisms involved, and will lead to improved reliability in predicting in-space durability of materials based on ground laboratory testing. A computational simulation of atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of assumed mechanistic behavior of atomic oxygen and results of both ground laboratory and LDEF data, a predictive Monte Carlo model was developed which simulates the oxidation processes that occur on polymers with applied protective coatings that have defects. The use of high atomic oxygen fluence-directed ram LDEF results has enabled mechanistic implications to be made by adjusting Monte Carlo modeling assumptions to match observed results based on scanning electron microscopy. Modeling assumptions, implications, and predictions are presented, along with comparison of observed ground laboratory and LDEF results.

Banks, Bruce A.↗

NASA NTRS1999

Feature Profile Evolution of SiO2 Trenches In Fluorocarbon Plasmas

Etching of silicon microstructures for semiconductor manufacturing in chlorine plasmas has been well characterized. The etching proceeds in a two-part process, where the chlorine neutrals passivate the Si surface and then the ions etch away SiClx. However, etching in more complicated gas mixtures and materials, such as etching of SiO2 in Ar/C4F8, requires knowledge of the ion and neutral distribution functions as a function of angle and velocity, in addition to modeling the gas surface reactions. In order to address these needs, we have developed and integrated a suite of models to simulate the etching process from the plasma reactor level to the feature profile evolution level. This arrangement allows for a better understanding, control, and prediction of the influence of equipment level process parameters on feature profile evolution. We are currently using the HPEM (Hybrid Plasma Equipment Model) and PCMCM (Plasma Chemistry Monte Carlo Model) to generate plasma properties and ion and neutral distribution functions for argon/fluorocarbon discharges in a GEC Reference Cell. These quantities are then input to the feature scale model, Simulation of Profile Evolution by Level Sets (SPELS). A surface chemistry model is used to determine the interaction of the incoming species with the substrate material and simulate the evolution of the trench profile. The impact of change of gas pressure and inductive power on the relative flux of CFx and F to the wafer, the etch and polymerization rates, and feature profiles will be examined. Comparisons to experimental profiles will also be presented.

Hwang, Helen↗

NASA NTRS1984

Environmental Interactions Working Group Report

Interactions between spacecraft systems and the space charged particle environment are reviewed and recommendations are presented for both near-term and far-term research considerations. Transient environment models, large space structures, solar and nuclear power systems/environment interactions, single event upsets, material degradation, and planetary missions are addressed.

Stevens, N. J.↗

NASA NTRS2003

Thermo-Mechanical Processing in Friction Stir Welds

Friction stir welding is a solid-phase joining, or welding process that was invented in 1991 at The Welding Institute (TWI). The process is potentially capable of joining a wide variety of aluminum alloys that are traditionally difficult to fusion weld. The friction stir welding (FSW) process produces welds by moving a non-consumable rotating pin tool along a seam between work pieces that are firmly clamped to an anvil. At the start of the process, the rotating pin is plunged into the material to a pre-determined load. The required heat is produced by a combination of frictional and deformation heating. The shape of the tool shoulder and supporting anvil promotes a high hydrostatic pressure along the joint line as the tool shears and literally stirs the metal together. To produce a defect free weld, process variables (RPM, transverse speed, and downward force) and tool pin design must be chosen carefully. An accurate model of the material flow during the process is necessary to guide process variable selection. At MSFC a plastic slip line model of the process has been synthesized based on macroscopic images of the resulting weld material. Although this model appears to have captured the main features of the process, material specific interactions are not understood. The objective of the present research was to develop a basic understanding of the evolution of the microstructure to be able to relate it to the deformation process variables of strain, strain rate, and temperature.

Schneider, Judy↗

NASA NTRS1998

Predictive Models for Semiconductor Device Design and Processing

The device feature size continues to be on a downward trend with a simultaneous upward trend in wafer size to 300 mm. Predictive models are needed more than ever before for this reason. At NASA Ames, a Device and Process Modeling effort has been initiated recently with a view to address these issues. Our activities cover sub-micron device physics, process and equipment modeling, computational chemistry and material science. This talk would outline these efforts and emphasize the interaction among various components. The device physics component is largely based on integrating quantum effects into device simulators. We have two parallel efforts, one based on a quantum mechanics approach and the second, a semiclassical hydrodynamics approach with quantum correction terms. Under the first approach, three different quantum simulators are being developed and compared: a nonequlibrium Green's function (NEGF) approach, Wigner function approach, and a density matrix approach. In this talk, results using various codes will be presented. Our process modeling work focuses primarily on epitaxy and etching using first-principles models coupling reactor level and wafer level features. For the latter, we are using a novel approach based on Level Set theory. Sample results from this effort will also be presented.

Meyyappan, Meyya↗

NASA NTRS2007

Electric Propulsion Interactions Code (EPIC): Recent Enhancements and Goals for Future Capabilities

The Electric Propulsion Interactions Code (EPIC) is the leading interactive computer tool for assessing the effects of electric thruster plumes on spacecraft subsystems. EPIC, developed by SAIC under the sponsorship of the Space Environments and Effects (SEE) Program at the NASA Marshall Space Flight Center, has three primary modules. One is PlumeTool, which calculates plumes of electrostatic thrusters and Hall-effect thrusters by modeling the primary ion beam as well as elastic scattering and charge-exchange of beam ions with thruster-generated neutrals. ObjectToolkit is a 3-D object definition and spacecraft surface modeling tool developed for use with several SEE Program codes. The main EPIC interface integrates the thruster plume into the 3-D geometry of the spacecraft and calculates interactions and effects of the plume with the spacecraft. Effects modeled include erosion of surfaces due to sputtering, re-deposition of sputtered materials, surface heating, torque on the spacecraft, and changes in surface properties due to erosion and deposition. In support of Prometheus I (JIMO), a number of new capabilities and enhancements were made to existing EPIC models. Enhancements to EPIC include adding the ability to scale and view individual plume components, to import a neutral plume associated with a thruster (to model a grid erosion plume, for example), and to calculate the plume from new initial beam conditions. Unfortunately, changes in program direction have left a number of desired enhancements undone. Variable gridding over a surface and resputtering of deposited materials, including multiple bounces and sticking coefficients, would significantly enhance the erosion/deposition model. Other modifications such as improving the heating model and the PlumeTool neutral plume model, enabling time dependent surface interactions, and including EM1 and optical effects would enable EPIC to better serve the aerospace engineer and electric propulsion systems integrator. We review EPIC S overall capabilities and recent modifications, and discuss directions for future enhancements.

Gardner, Barbara M.↗

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.↗

NASA NTRS2004

8th Spacecraft Charging Technology Conference

The 8th Spacecraft Charging Technology Conference was held in Huntsville, Alabama, October 20-24, 2003. Hosted by NASA s Space Environments and Effects (SEE) Program and co-sponsored by the Air Force Research Laboratory (AFRL) and the European Space Agency (ESA), the 2003 conference saw attendance from eleven countries with over 65 oral papers and 18 poster papers. Presentation topics highlighted the latest in spacecraft charging mitigation techniques and on-orbit investigations, including: Plasma Propulsion and Tethers; Ground Testing Techniques; Interactions of Spacecraft and Systems With the Natural and Induced Plasma Environment; Materials Characterizations; Models and Computer Simulations; Environment Specifications; Current Collection and Plasma Probes in Space Plasmas; On-Orbit Investigations. A round-table discussion of international standards regarding electrostatic discharge (ESD) testing was also held with the promise of continued discussions in the off years and an official continuation at the next conference.

Minor, J. L.↗