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NASA NTRS1991

Self assembly properties of primitive organic compounds

A central event in the origin of life was the self-assembly of amphiphilic, lipid-like compounds into closed microenvironments. If a primitive macromolecular replicating system could be encapsulated within a vesicular membrane, the components of the system would share the same microenvironment, and the result would be a step toward true cellular function. The goal of our research has been to determine what amphiphilic molecules might plausibly have been available on the early Earth to participate in the formation of such boundary structures. To this end, we have investigated primitive organic mixtures present in carbonaceous meteorites such as the Murchison meteorite, which contains 1-2 percent of its mass in the form of organic carbon compounds. It is likely that such compounds contributed to the inventory of organic carbon on the prebiotic earth, and were available to participate in chemical evolution leading to the emergence of the first cellular life forms. We found that Murchison components extracted into non-polar solvent systems are surface active, a clear indication of amphiphilic character. One acidic fraction self-assembles into vesicular membranes that provide permeability barriers to polar solutes. Other evidence indicates that the membranes are bimolecular layers similar to those formed by contemporary membrane lipids. We conclude that bilayer membrane formation by primitive amphiphiles on the early Earth is feasible. However, only a minor fraction of acidic amphiphiles assembles into bilayers, and the resulting membranes require narrowly defined conditions of pH and ionic composition to be stable. It seems unlikely, therefore, that meteoritic infall was a direct source of membrane amphiphiles. Instead, the hydrocarbon components and their derivatives more probably would provide an organic stock available for chemical evolution. Our current research is directed at possible reactions which would generate substantial quantities of membranogenic amphiphiles. One possibility is photochemical oxidation of hydrocarbons.

Deamer, D. W.↗

NASA NTRS2004

Optical Diagnostics for Thermal Barrier Coatings

The translucent nature of ceramic oxide thermal barrier coatings (TBCs) provides an opportunity to employ optical probes to monitor temperature gradients and buried damage propagation within the coating. An important advantage of noncontact optical diagnostics is that they are amendable to health monitoring of TBCs in service. In this paper, two optical diagnostic approaches, operating in different wavelength regimes, are discussed. The first approach is the use of mid-infrared reflectance (MIR) to monitor the progression of TBC delamination produced by thermal cycling. This approach takes advantage of the maximum transparency of the TBCs at mid-infrared wavelengths, in particular, between 3 and 5 microns. Recent progress in extending the MIR method to a more practical visual inspection tool will be presented. A second approach, using visible wavelengths, is the embedding of thermographic phosphors within the TBC to add sensing functions to the coating that can provide depth-selective information about temperature gradients and TBC integrity. Emphasis will be given to the use of fluorescence decay time measurements to provide temperature readings from a thermographic phosphor layer residing beneath the TBC.

Eldridge, J. I.↗

NASA NTRS1990

Thermal Conductivity and Temperature Limits of Electron-Beam Physical-Vapor-Deposited ZrO2-7wt%Y2O3 Thermal Barrier Coating

The electron-beam physical-vapor-deposited (EB-PVD) ZrO2-7wt%Y2O3 thermal barrier coating has been widely used to protect engine hot section components in modem aircraft engines. Thermal conductivity and the conductivity increases due to sintering and phase changes are important coating design parameters. There is a need to characterize the coating thermal conductivity behavior and temperature limits, in order to potentially take full advantage of the coating capability. In addition, since the ZrO2-7wt%Y2O3 coating is often used as a baseline coating for the development of advanced lower thermal conductivity and higher temperature capability coatings, a thorough evaluation of the coating conductivity behavior at future higher engine operating temperatures will be useful for more accurately assessing the benefit gained from the new coating systems. In this study, thermal conductivity behavior of EB-PVD ZrO2-7wt%Y2O3 coating has been systematically investigated as a function of temperature (up to 2600 F) and time under steady-state and cyclic test conditions using a laser heat-flux technique. Thermal conductivity change kinetics were determined under realistic engine high temperature thermal gradient conditions, and correlated to the coating microstructural and phase changes. The thermal conductivity prediction models have been established in terms of heat flux, time, and testing temperatures.

Zhu, Dongming↗

NASA NTRS1982

TF34 Convertible Engine System Technology Program

The ability of the helicopter to function efficiently at zero flight speed is counterbalanced by a limitation to rather low forward flight speeds. An ability to fly efficiently at high speed would provide very significant improvements in rotorcraft productivity and economics. The implementation of such improvements would require the development of a suitable integrated power plant for both the vertical and horizontal flight modes. The engine should be a shaft output engine in the vertical flight mode. In the horizontal mode, the propulsor can be fan or propeller. A description is presented of a program concerned with the demonstration of a convertible turbofan/turboshaft engine. The program is nominally directed toward the demonstration of a propulsion system for an X-wing aircraft. However, the principles being investigated are applicable to any convertible turbofan/turboshaft engine application. At the current early stage of the program, no barrier problems have become apparent, and interesting possibilities for high speed rotorcraft flight are envisaged.

Abdalla, K. L.↗

NASA NTRS1994

Permeability of membranes to amino acids and modified amino acids: mechanisms involved in translocation

The amino acid permeability of membranes is of interest because they are one of the key solutes involved in cell function. Membrane permeability coefficients (P) for amino acid classes, including neutral, polar, hydrophobic, and charged species, have been measured and compared using a variety of techniques. Decreasing lipid chain length increased permeability slightly (5-fold), while variations in pH had only minor effects on the permeability coefficients of the amino acids tested in liposomes. Increasing the membrane surface charge increased the permeability of amino acids of the opposite charge, while increasing the cholesterol content decreased membrane permeability. The permeability coefficients for most amino acids tested were surprisingly similar to those previously measured for monovalent cations such as sodium and potassium (approximately 10(-12)-10(-13) cm s-1). This observation suggests that the permeation rates for the neutral, polar and charged amino acids are controlled by bilayer fluctuations and transient defects, rather than partition coefficients and Born energy barriers. Hydrophobic amino acids were 10(2) more permeable than the hydrophilic forms, reflecting their increased partition coefficient values. External pH had dramatic effects on the permeation rates for the modified amino acid lysine methyl ester in response to transmembrane pH gradients. It was established that lysine methyl ester and other modified short peptides permeate rapidly (P = 10(-2) cm s-1) as neutral (deprotonated) molecules. It was also shown that charge distributions dramatically alter permeation rates for modified di-peptides. These results may relate to the movement of peptides through membranes during protein translocation and to the origin of cellular membrane transport on the early Earth.

Review↗

NASA NTRS1989

Energy management and recovery

Energy management is treated by first exploring the energy requirements for a cryogenic tunnel. The requirement is defined as a function of Mach number, Reynolds number, temperature, and tunnel size. A simple program and correlation is described which allow calculation of the energy required. Usage of energy is also addressed in terms of tunnel control and research operation. The potential of a new wet expander is outlined in terms of cost saved by reliquefying a portion of the exhaust. The expander is described as a potentially more efficient way of recovering a fraction of the cold nitrogen gas normally exhausted to the atmosphere from a cryogenic tunnel. The role of tunnel insulation systems is explored in terms of requirements, safety, cost, maintenance, and efficiency. A detailed description of two external insulation systems is given. One is a rigid foam with a fiber glass and epoxy shell. The other is composed of glass fiber mats with a flexible outer vapor barrier; this system is nitrogen purged. The two systems are compared with the purged system being judged superior.

Lawing, Pierce L.↗

NASA NTRSDate not supplied

Breaking Barriers: Integrating Geo-Leo Aerosol Data with an Open-Source Approach

The scientific community is still examining the novel data from geostationary satellite observations and evaluating methods for effectively fusing the polar observations with various spatial and temporal resolutions. However, the merged data will present a significant ""Big Data"" challenge, including processing, storage, data discoverability, accessibility, and migration within cloud computing environments. We have developed an open-source package to fuse aerosol optical depths (AOD) products from six satellite sensors in the past four years (2019~2023), and this presentation will update our recent progress. Using this Python-based package, we produced a level 3 global (AOD) product in a quarter-degree spatial resolution every half-hour, fusing the Level 2 AOD data with the Dark Target aerosol retrieval algorithm from six satellites: three geostationary (GOES-16/17 and Himawari-8) with high temporal resolution, and three polar orbiting (TERRA/MODIS, AQUA/MODIS, and SNPP-VIIRS) with global coverage. By integrating these observations, the diurnal cycle of global AOD in this fused product can be characterized at local, regional, and global scales. Furthermore, we are committed to openness and transparency by providing our package and its associated functionalities as open-source. Our dedication to adhering to the FAIR, CARE, and TRUST principles ensures that our users can rely on the integrity and ethical standards of our work. For instance of Interoperability, this package fuses remote sensing products on demand into desired temporal and spatial domains. It can be run in a central processing unit (CPU) or a Graphics processing unit (GPU) mode. This package will empower researchers and practitioners to use satellite and sensor data efficiently in various applications and research.

Xiaohua Pan↗

NASA NTRS1962

Regenerative Environmental Control Systems for Manned-Lunar Spacecraft

The historic earth orbital flight of the Mercury space capsule on February 20, 1962 has illustrated that man has the capability of creating instrumentation and equipment which permit him to survive outside the protective earth atmosphere which, in time, has served both as a shield and a barrier. Because of this great achievement man need no longer restrict himself to earth-space but may direct his resources to expand his zone of operation to earth-moon space. However, in order to exploit this new frontier many problems must be solved which are not mere extensions or extrapolations of those already treated. The problem associated with providing man with an adequate environment for extended periods in the earth's atmosphere, earth-moon space and on the lunar surface is indeed extensive. Trapped radiation, solar flare activity, meteoroid bombardment, solar radiation and the hard vacuum of space are no longer merely phenomena. of scientific interest; they describe the operating environment of manned earth-lunar spacecraft. In order that man may effectively operate in the earth-moon space, myriads of systems and subsystems of varying types and functions must be devised and integrated into an efficient, reliable man-machine complex. This paper will consider only one small aspect of this problem--that is, the problem of providing man with an adequate gaseous and thermal environment in earth-lunar spacecraft. Control of atmospheric gases in manned sealed environments will be treated in Part I. Part II treats thermal regulation and atmosphere control requirements of mobile life support systems for lunar exploration.

Control↗

NASA NTRS1985

Mechanics of a gaseous film barrier to lubricant wetting of elastohydrodynamically lubricated conjunctions

Two analytical models, one based on simple hydrodynamic lubrication and the other on soft elastohydrodynamic lubrication, are presented and compared to delineate the dominant physical parameters that govern the mechanics of a gaseous film between a small droplet of lubricant and the outer race of a ball bearing. Both models are based on the balance of gravity forces, air drag forces, and air film lubrication forces and incorporate a drag coefficient C sub D and a lubrication coefficient C sub L to be determined from experiment. The soft elastohydrodynamic lubrication (EHL) model considers the effects of droplet deformation and solid-surface geometry; the simpler hydrodynamic lubrication (HL) model assumes that the droplet remains essentially spherical. The droplet's angular position depended primarily on the ratio of gas inertia to droplet gravity forces and on the gas Reynolds number and weakly on the ratio of droplet gravity forces to surface tension forces (Bond number) and geometric ratios for the soft EHL. An experimental configuration in which an oil droplet is supported by an air film on the rotating outer race of a ball bearing within a pressure-controlled chamber produced measurements of droplet angular position as a function of outer-race velocity droplet size and type, and chamber pressure.

Prahl, J. M.↗

NASA NTRS2004

Electron-Spin Filters Based on the Rashba Effect

Semiconductor electron-spin filters of a proposed type would be based on the Rashba effect, which is described briefly below. Electron-spin filters more precisely, sources of spin-polarized electron currents have been sought for research on, and development of, the emerging technological discipline of spintronics (spin-based electronics). There have been a number of successful demonstrations of injection of spin-polarized electrons from diluted magnetic semiconductors and from ferromagnetic metals into nonmagnetic semiconductors. In contrast, a device according to the proposal would be made from nonmagnetic semiconductor materials and would function without an applied magnetic field. The Rashba effect, named after one of its discoverers, is an energy splitting, of what would otherwise be degenerate quantum states, caused by a spin-orbit interaction in conjunction with a structural-inversion asymmetry in the presence of interfacial electric fields in a semiconductor heterostructure. The magnitude of the energy split is proportional to the electron wave number. The present proposal evolved from recent theoretical studies that suggested the possibility of devices in which electron energy states would be split by the Rashba effect and spin-polarized currents would be extracted by resonant quantum-mechanical tunneling. Accordingly, a device according to the proposal would be denoted an asymmetric resonant interband tunneling diode [a-RITD]. An a-RITD could be implemented in a variety of forms, the form favored in the proposal being a double-barrier heterostructure containing an asymmetric quantum well. It is envisioned that a-RITDs would be designed and fabricated in the InAs/GaSb/AlSb material system for several reasons: Heterostructures in this material system are strong candidates for pronounced Rashba spin splitting because InAs and GaSb exhibit large spin-orbit interactions and because both InAs and GaSb would be available for the construction of highly asymmetric quantum wells. This mate-rial system affords a variety of energy-band alignments that can be exploited to obtain resonant tunneling and other desired effects. The no-common-atom InAs/GaSb and InAs/AlSb interfaces would present opportunities for engineering interface potentials for optimizing Rashba spin splitting.

Ting, David Z.-Y.↗

NASA NTRS2004

Durability of Environmental Barrier Coatings in a Water Vapor/Oxygen Environment

Silicon carbide (Sic) and silicon nitride (Si3N4) show potential for application in the hot sections of advanced jet engines. The oxidation behavior of these materials has been studied in great detail. In a pure oxygen environment, a silica (SiO2) layer forms on the surface and provides protection from further oxidation. Initial oxidation is rapid, but slows as silica layer grows; this is known as parabolic oxidation. When exposed to model fuel-lean combustion applications (standard in jet engines), wherein the partial pressure of water vapor is approximately 0.5 atm., these materials exhibit different characteristics. In such an environment, the primary oxidant to form silica is water vapor. At the same time, water vapor reacts with the surface oxide to form gaseous silicon hydroxide (Si(OH)4). The simultaneous formation of both silica and Si(OH)4 -the latter which is lost to the atmosphere- the material continues to recede. Recession rates for uncoated Sic and Si3N4 are unacceptably high, for use in jet engines, - on the order of 1mm/4000h. External coatings have been developed that protect Si-based materials from water vapor attack. One such coating consists of a Ba(0.75)Sr(0.25)Al2Si2O8 (BSAS) topcoat, a mullite/BSAS intermediate layer and a Si bond coat. The key function of the topcoat is to protect the Si-base material from water vapor; therefore it must be fairly stable in water vapor (recession rate of about 1mm/40,000h) and remain crack free. Although BSAS is much more resistant to water vapor attack than pure silica, it exhibits a linear weight loss in 50% H2O - 50% O2 at 1500 C. The objective of my research is to determine the oxidation behavior of a number of alternate hot-pressed monolithic top coat candidates. Potential coatings were exposed at 1500 C to a 50% H2O - 50% O2 gas mixture flowing at 4.4 cm/s . These included rare- earth silicates, barium-strontium aluminosilicates. When weight changes were measured with a continuously recording microbalance, linear weight loss was observed. BSAS materials have a fairly high volatility at this temperature, but rare-earth mono-silicate compounds were significantly more stable.

Holchin, John E.↗

NASA NTRS1984

Oxidation behavior of a thermal barrier coating

Thermal barrier coatings, consisting of a plasma sprayed calcium silicate ceramic layer and a CoCrAlY or NiCrAlY bond coat, were applied on B-1900 coupons and cycled hourly in air in a rapid-response furnace to maximum temperatures of 1030, 1100, or 1160 C. Eight specimens were tested for each of the six conditions of bond-coat composition and temperature. Specimens were removed from test at the onset of failure, which was taken to be the formation of a fine surface crack visible at 10X magnification. Specimens were weighed periodically, and plots of weight gain vs time indicate that weight is gained at a parabolic rate after an initial period where weight was gained at a much greater rate. The high initial oxidation rate is thought to arise from the initially high surface area in the porous bond coat. Specimen life (time to first crack) was found to be a strong function of temperature. However, while test lives varied greatly with time, the weight gain at the time of specimen failure was quite insensitive to temperature. This indicates that there is a critical weight gain at which the coating fails when subjected to this test.

Miller, R. A.↗

NASA NTRS2001

Thermal Conductivity of Ceramic Thermal Barrier and Environmental Barrier Coating Materials

Thermal barrier and environmental barrier coatings (TBC's and EBC's) have been developed to protect metallic and Si-based ceramic components in gas turbine engines from high temperature attack. Zirconia-yttria based oxides and (Ba,Sr)Al2Si2O8(BSAS)/mullite based silicates have been used as the coating materials. In this study, thermal conductivity values of zirconia-yttria- and BSAS/mullite-based coating materials were determined at high temperatures using a steady-state laser heat flux technique. During the laser conductivity test, the specimen surface was heated by delivering uniformly distributed heat flux from a high power laser. One-dimensional steady-state heating was achieved by using thin disk specimen configuration (25.4 mm diam and 2 to 4 mm thickness) and the appropriate backside air-cooling. The temperature gradient across the specimen thickness was carefully measured by two surface and backside pyrometers. The thermal conductivity values were thus determined as a function of temperature based on the 1-D heat transfer equation. The radiation heat loss and laser absorption corrections of the materials were considered in the conductivity measurements. The effects of specimen porosity and sintering on measured conductivity values were also evaluated.

Zhu, Dong-Ming↗

NASA NTRS2003

Nonlinear Thermal Analyses of a Liquid Hydrogen Tank Wall

A thermal evaluation of a composite tank wall design for a liquid hydrogen tank was performed in the present study. The primary focus of the current effort was to perform one-dimensional, temperature nonlinear, transient thermal analyses to determine the through-the-thickness temperature profiles. These profiles were used to identify critical points within the flight envelope that could have detrimental effects on the adhesive bondlines used in the construction of the tank wall. Additionally, this paper presents the finite element models, analysis strategies, and thermal analysis results that were determined for several vehicle flight conditions. The basic tank wall configuration used to perform the thermal analyses consisted of carbon-epoxy facesheets and a Korex honeycomb core sandwich that was insulated with an Airex cryogenic foam and an Alumina Enhanced Thermal Barrier (AETB-12). Nonlinear, transient thermal analyses were conducted using the ABAQUS finite element code. Tank wall models at a windward side location on the fuel tank were analyzed for three basic flight conditions: cold-soak (ground-hold), ascent, and re-entry. Additionally, three ambient temperature boundary conditions were applied to the tank wall for the cold-soak condition, which simulated the launch pad cooldown process. Time-dependent heating rates were used in the analyses of the ascent and reentry segments of the flight history along with temperature dependent material properties. The steady-state through-the-thickness temperature profile from the cold-soak condition was used as the initial condition for the ascent analyses. Results from the nonlinear thermal analyses demonstrated very good correlation with results from similar models evaluated by Northrop- Grumman using a different analysis tool. Wall through-the-thickness temperature gradients as a function of flight time were obtained for future incorporation into a full-scale thermostructural analysis to evaluate the adhesive bondlines. As a result of the thermal analyses conducted, a sufficient level of confidence was demonstrated in the thermal modeling and analysis capabilities of ABAQUS to warrant future use as a thermo-structural analysis tool to evaluate cryogenic tank wall designs.

Smeltzer, Stanley S., III↗

NASA NTRS2004

Coating Development for GRCop-84 Liners for Reusable Launch Vehicles Aided by Modeling Studies

The design of the next generation of reusable launch vehicles calls for using GRCop-84 copper alloy liners based on a composition invented at the NASA Glenn Research Center. Despite its considerable advantage over other copper alloys, it is expected that GRCop-84 will suffer from environmental degradation depending on the type of rocket fuels used and on thermomechanical fatigue. Applying protective coatings on GRCop-84 substrates can minimize or eliminate many of these problems and extend the operational life of the combustion liner. This could increase component reliability, shorten depot maintenance turnaround times, and lower operating costs. Therefore, Glenn is actively pursuing the development of advanced coatings technology for GRCop-84 liners. Technology is being developed in four major areas: (1) new metallic coating compositions, (2) application techniques, (3) test methods, and (4) life prediction design methodology using finite element analysis. The role of finite element analysis in guiding the coating effort is discussed in this report. Thermal analyses were performed at Glenn for different combinations of top- and bondcoat compositions to determine the temperature variation across the coated cross section with the thickness of the top coat. These calculations were conducted for simulated LH2/LO2 booster engine conditions assuming that the bond coat had a constant thickness of 50 m. The preceding graphs show the predicted temperatures at the outer surface of the top coat (hot wall), at the top-coat/bond-coat interface, at the bond-coat/GRCop-84 interface, and at the GRCop-84 cold wall as a function of top-coat thickness for Cu- 26(wt%)Cr top coat (top graph), Ni-17(wt%)Cr-6%Al-0.5%Y top coat and Cu-26%Cr bond coat, and NiAl top coat and Ni bond coat. In all cases, the temperature of the top coat at the hot wall increased with increasing top-coat thickness and with corresponding decreases in the temperatures at the two interfaces and the cold wall. These temperatures are not acutely sensitive to the thermal conductivity of the top coat when it exceeds 25 and 50 W/m/K for low and high heat flux engines. This observation is significant for two reasons. First, several different top-coat compositions can be evaluated as potential protective coatings without loss in the heat-transfer efficiency of the coated system. Second, materials with thermal conductivities less than the critical values of 25 or 50 W/m/K are more likely to act as thermal barrier coatings. The deposition of overlay coatings on GRCop-84 substrates results in the development of residual stresses. The presence of these residual stresses influences the probability of coating spallation, the thermal cycling life, and the fatigue properties of the coated substrate during use. Since it is important to understand how these stresses develop during the vacuum-plasma-spraying coating deposition process, the nature and magnitudes of the cool-down residual stresses were calculated and compared with experimentally determined values across the coated cross section of a disk specimen. The calculations were conducted assuming that the specimen cools down to room temperature from vacuum plasma-spraying temperatures of either 250 or 650 C. The effects of coating the substrate with and without grit blasting were also theoretically examined. The final graph compares the predicted and the experimental results for a GRCop-84 disk coated with about a 50- m-thick Ni bond coat and a 75- to 100- m NiAl top coat, where the curves for NASA-2 assume the presence of a prior residual stress generated by grit blasting under conditions similar to the experimental situation. The predicted cool-down in-plane stresses were compressive in both the NiAl top coat and the Ni bond coat. They were also compressive in the substrate to a depth of about 0.25 mm from the Ni/GRCop-84 interface when the vacuum-plasma-spraying temperature was low. However, using a higher plasma spraying temperaturs likely to leave the substrate under a small tensile stress to counter the compressive stresses in the bond and top coats because of the relaxation of residual stresses generated in the substrate during the grit blasting of its surface prior to spraying. These results suggest that the NiAl and Ni coatings are unlikely to spall after spraying as confirmed by the microstructural observations shown in the following photomicrograph of an as-sprayed specimen. Finally, it is noted that the calculated and experimental results are not in complete agreement, which indicates that both the experimental and modeling techniques need further refinement.

Raj, Sai V.↗

NASA NTRSDate not supplied

State of Wildfires

Fire is an essential component of ecosystems and acts as key driver of biogeochemical cycling with impacts on vegetation structure and composition, soil conditions, and climate feedbacks. Fire behavior and effects vary based on the types of fuel, fuel dryness, and frequency of ignition. Due to changing climate and land use patterns, fire danger is increasing in many regions globally, and fires are having increasingly devastating impacts on human health, infrastructure, and ecosystem services. Recurrent fires help to determine the distribution of trees and grasses, and overall fuel load, which inform the behavior of future fires. Process-based models can be used to capture multi-scale impacts at the forest stand-level up to the landscape level, and across minutes to centuries, but must capture variation in fire behavior and intensity as a function of the fuel and climate, from high intensity forest crown fires within boreal regions to low intensity rapid grass fires of the tropics. Fire model development demonstrates our ability to capture large scale fire influenced biogeography and vegetation distribution at the earth system scale through vegetation traits and fire feedbacks. At the individual stand scale the importance of interactions and feedbacks between above and below ground process is essential to capturing the vegetation dynamics across boreal forest systems. Improving the mechanics of including plant physiology and specifically live fuel moisture content is the next step to advancing the capability of process based models to inform fire research. Advances in the testing and creation of a mechanistic live fuel moisture model demonstrate the foundation for future live fuel dynamics research that can be informed by field and remote sensing information. Improved remote sensing, technological and modeling capabilities support a more comprehensive and cohesive fire response that will be better equipped to overcome current barriers and anticipate the new reality of fires in a warming world.

wildfires↗

NASA NTRS1994

The Fraternal Twins of Quartet O4(+)

Eleven stationary geometries of quartet O4(+) have been studied by ab initio methods. The geometries were optimized at the Complete Active Space Self-Consistent Field (CASSCF) level of theory and the energies were calculated by the multiconfigurational second order pertubation method (CASPT2), using Double-Zeta Plus polarization (DZP), Triple-Zeta Plus Double Polarization (TZ2P), average Atomic Natural Orbital (ANO) (5s4p2d) and average ANO (6s5p3d2f) basis sets. The rectangular and trans-planar structures are found to be the most stable, with an energy barrier to conversion between the two at the threshold of dissociation. Both have a delocalized hole and are stable relative to separated 02 and 02(+)by 11.0 and 11.5 kcal/mol for the rectangular and the 2 trans-planar structure, respectively, compared with the experimentally deduced energy in the range of 9.2 to 10.8 kcal/mol. The adiabatic ionization potentials of 04 and 02 are computed to be 11.67 and 12.21 eV, while experimental values are 11.66 and 12.07 eV, respectively. The vibrational frequencies have been computed for all degrees of freedom at the CASSCF level of theory. Symmetry breaking is found to be a particular problem in the computation of the antisymmetric stretch frequency for the delocalized structures at the CASSCF level of theory. Attempts to rectify these problems using the restricted active space self-consistent field (RASSCF) method leads to additional difficulties, but further analysis yields insight into the symmetry breaking and problems with earlier calculations. Finally, a nonorthogonal configuration interaction (CI) calculation based on the interaction of localized CASSCF wave functions using the Complete Active Space State Interation (CASSI) method leads to a balanced treatment of the antisymmetric stretch which is free from symmetry breaking. The study explains the four most prominent absorption frequencies observed in the partially unassigned IR spectrum of O4(+) isolated in solid neon as the antisymmetric OO stretch, and the combination band of the symmetric and antisymmetric 00 stretch of both the rectangular and trans-planar structures.

Lindh, Roland↗

NASA NTRS2005

Effect of Scattering on the Heat Transfer Behavior of a Typical Semitransparent TBC Material on a Substrate

A parametric study was performed to examine the effects of isotropic scattering on the heat transfer in typical semitransparent thermal barrier coating on an opaque substrate. Some ceramic materials are semitransparent in the wavelength range where thermal radiation is important. Therefore, absorption, emission, and scattering of thermal radiation by the semitransparent layer and the emissivity of the substrate will affect the heat transfer and temperature in the layer. Scattering which depends on the structure of the semitransparent material can be used to increase the reflectivity of the layer and therefore decrease the heat transfer through the layer. A one dimensional model of a 1 mm thick semitransparent layer on a substrate was used in this study. The front of the semitransparent layer is heated by convection and radiation and the back of the substrate is cooled by radiation and convection. The coating is assumed to be semitransparent up to a cutoff wavelength and opaque at higher wavelengths. The absorption and scattering coefficient are constant over the wavelength range where the material is semitransparent. The absorption coefficient, scattering coefficients, width of the semitransparent band, and the bond coat emissivity are varied. Temperature profiles and heat flux through layers as a function of absorption and scattering coefficients are presented.

Spuckler, Charles M.↗