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Vibrational and rotational excitation of CO in comets. Part 1: Non-equilibrium calculations. Part 2: Results of the calculation for standard bright comet, comet Iras-Araki-Alcock and comet Halley

The vibrational and rotational excitation of the CO molecule in cometary comae were investigated using a model which includes IR vibrational pumping by the solar flux, vibrational and rotational radiative decay, and collisional coupling among rotational states. Steady state was not assumed in solving the rate equations. The evolution of a shell of CO gas was monitored as it expanded from the nucleus into the outer coma. Collisional effects were treated using a kinetic temperature profile derived from theoretical work on the coma energy balance. The kinetic temperature was assumed to be extremely cold in the inner coma; this has significant consequences for the CO excitation. If optical depth effects are ignored, only low J transitions will be significantly excited in comets observed at high spatial resolution. Ground-based observations of CO co-vibrational and rotational transitions will be extremely difficult due to lack of sensitivity and/or terrestrial absorption. However, CO should be detectable from a large comet with favorable observing geometry if the CO is a parent molecule present at the 10% level (or greater) relative to H2O. Observations using cooled, spaceborne instruments should be capable of detecting CO emission from even moderately bright comets.

Chin, G.

Identification of Trends into Dose Calculations for Astronauts through Performing Sensitivity Analysis on Calculational Models Used by the Radiation Health Office

The Radiation Health Office (RHO) determines each astronaut s cancer risk by using models to associate the amount of radiation dose that astronauts receive from spaceflight missions. The baryon transport codes (BRYNTRN), high charge (Z) and energy transport codes (HZETRN), and computer risk models are used to determine the effective dose received by astronauts in Low Earth orbit (LEO). This code uses an approximation of the Boltzman transport formula. The purpose of the project is to run this code for various International Space Station (ISS) flight parameters in order to gain a better understanding of how this code responds to different scenarios. The project will determine how variations in one set of parameters such as, the point of the solar cycle and altitude can affect the radiation exposure of astronauts during ISS missions. This project will benefit NASA by improving mission dosimetry.

Adams, Thomas

Aeroelastic Calculations of Quiet High- Speed Fan Performed

An advanced high-speed fan was recently designed under a cooperative effort between the NASA Glenn Research Center and Honeywell Engines & Systems. The principal design goals were to improve performance and to reduce fan noise at takeoff. Scale models of the Quiet High-Speed Fan were tested for operability, performance, and acoustics. During testing, the fan showed significantly improved noise characteristics, but a self-excited aeroelastic vibration known as flutter was encountered in the operating range. Flutter calculations were carried out for the Quiet High-Speed Fan using a three-dimensional, unsteady aerodynamic, Reynolds-averaged Navier-Stokes turbomachinery code named "TURBO." The TURBO code can accurately model the viscous flow effects that can play an important role in various aeroelastic problems such as flutter with flow separation, flutter at high loading conditions near the stall line (stall flutter), and flutter in the presence of shock and boundary-layer interaction. Initially, calculations were performed with no blade vibrations. These calculations were at a constant rotational speed and a varying mass flow rate. The mass flow rate was varied by changing the backpressure at the exit boundary of the computational domain. These initial steady calculations were followed by aeroelastic calculations in which the blades were prescribed to vibrate harmonically in a natural mode, at a natural frequency, and with a fixed interblade phase angle between adjacent blades. The AE-prep preprocessor was used to interpolate the in-vacuum mode shapes from the structural dynamics mesh onto the computational fluid dynamics mesh and to smoothly propagate the grid deformations from the blade surface to the interior points of the grid. The aeroelastic calculations provided the unsteady aerodynamic forces on the blade surface due to blade vibrations. These forces were vector multiplied with the structural dynamic mode shape to calculate the work done on the blade during one vibration period, then this result was converted to an aerodynamic damping. Flutter occurs when the aerodynamic damping becomes negative, if structural damping is ignored. The results of these aeroelastic calculations are summarized in this plot of aerodynamic damping versus mass flow rate at a constant rotational speed. As the backpressure is increased, the mass flow rate through the fan decreases and the fan operating point moves towards the stall line. The aeroelastic calculations showed that the aerodynamic damping decreases as the stall line is approached, as observed during testing. In addition, the aeroelastic calculations with the TURBO code correctly predicted the aeroelastic parameters: the most unstable vibration mode and interblade phase angle, as observed during testing. The Quiet High-Speed Fan demonstrated significant noise reductions during testing, but flutter imposed limits on its operating range. The accurate calculation of the aeroelastic characteristics using the TURBO code is a significant step toward eliminating flutter from the operating range and toward realizing the benefits of reduced fan noise. The aeroelastic calculations described here were performed under a grant by University of Toledo researchers in collaboration with Glenn's researchers.

Bakhle, Milind A.

Global Pattern of Potential Evaporation Calculated from the Penman-Monteith Equation Using Satellite and Assimilated Data

Potential evaporation (E(0)) has been found to be useful in many practical applications and in research for setting a reference level for actual evaporation. All previous estimates of regional or global E(0) are based upon empirical formulae using climatologic meteorologic measurements at isolated stations (i.e., point data). However, the Penman-Monteith equation provides a physically based approach for computing E(0), and by comparing 20 different methods of estimating E(0), Jensen et al. (1990) showed that the Penman-Monteith equation provides the most accurate estimate of monthly E(0) from well-watered grass or alfalfa. In the present study, monthly total E(0) for 24 months (January 1987 to December 1988) was calculated from the Penman-Monteith equation, with prescribed albedo of 0.23 and surface resistance of 70 s/m, which are considered to be representative of actively growing well-watered grass covering the ground. These calculations have been done using spatially representative data derived from satellite observations and data assimilation results. Satellite observations were used to obtain solar radiation, fractional cloud cover, air temperature, and vapor pressure, while four-dimensional data assimilation results were used to calculate the aerodynamic resistance. Meteorologic data derived from satellite observations were compared with the surface measurements to provide a measure of accuracy. The accuracy of the calculated E(0) values was assessed by comparing with lysimeter observations for evaporation from well-watered grass at 35 widely distributed locations, while recognizing that the period of present calculations was not concurrent with the lysimeter measurements and the spatial scales of these measurements and calculations are vastly different. These comparisons suggest that the error in the calculated E(0) values may not be exceeded, on average, 20% for any month or location, but are more likely to be about 15%. These uncertainties are difficult to quantify for mountainous areas or locations close to extensive water bodies. The difference between the calculated and observed E(0) is about 5% when all month and locations were considered. Errors are expected to be less than 15% for averages of E(0) over large areas or several months. Further comparisons with lysimeter observations could provide a better appraisal of the calculated values. Global pattern of E(0) was presented, together with zonal average values.

Choudhury, Bhaskar J.

Technical Background and Validation Report on the Residential Water Inhalation Risk Calculator Presented in the Risk Assessment Information System

Indoor air quality (IAQ) is critical for human health. Poor IAQ is linked to respiratory issues, cardiovascular diseases, and cancer. Indoor pollutants are emitted by typical household items such as cleaning products, personal care items, building materials, and tap water - an understudied volatile organic compound (VOC) source. This document presents the Residential Water Inhalation Risk Calculator (RWIRC), which estimates daily VOC exposure concentrations from various household water uses, such as showering and dishwashing, to assess exposure risks for the most vulnerable occupant. Integrated into the Risk Assessment Information System (RAIS) and sponsored by the US Department of Energy (DOE), the calculator divides a house into three compartments: shower, bathroom, and other spaces, accounting for daily water usage patterns and calculating VOC concentrations. Exposure data generated using the calculator can assist health assessors in estimating excess lifetime cancer risk (ELCR) and hazard index (HI) from VOC inhalation. Unlike traditional exposure models that utilize Andelman’s constant, the RWIRC continuously assesses variability in VOC concentrations and environmental conditions using differential equations to track VOC concentrations and air exchange between compartments. The calculator also provides unique volatilization fractions for each chemical and appliance, enhancing accuracy of the exposure concentration estimation. The RWIRC is accessible online and allows users to customize parameters (i.e., number of bathrooms, water temperature, and exhaust fan conditions) and input VOC characteristics (i.e., tap water and ambient air concentrations). This document provides a step-by-step guide on implementing the calculator. It also provides comparisons with the ATSDR-SHOWER calculator, using eight VOCs with varying physicochemical properties to reveal differences in algorithms and output concentrations. Simulations also assess how bathroom door positions and exhaust fan usage affect VOC exposure. The calculator results can enhance EPA risk screening levels for inhalation exposure to VOCs from tap water, offering a sophisticated tool for assessing inhalation risks and improving public health protection.

54 ENVIRONMENTAL SCIENCES

Airloads and Wake Geometry Calculations for an Isolated Tiltrotor Model in a Wind Tunnel

Th tiltrotor aircraft configuration has the potential to revolutionize air transportation by providing an economical combination of vertical take-off and landing capability with efficient, high-speed cruise flight. To achieve this potential it is necessary to have validated analytical tools that will support future tiltrotor aircraft development. These analytical tools must calculate tiltrotor aeromechanical behavior, including performance, structural loads, vibration, and aeroelastic stability, with an accuracy established by correlation with measured tiltrotor data. For many years such correlation has been performed for helicopter rotors (rotors designed for edgewise flight), but correlation activities for tiltrotors have been limited, in part by the absence of appropriate measured data. The recent test of the Tilt Rotor Aeroacoustic Model (TRAM) with a single, U4-scale V-22 rotor in the German-Dutch Wind Tunnel (DNW) now provides an extensive set of aeroacoustic, performance, and structural loads data. This paper will present calculations of airloads, wake geometry, and performance, including correlation with TRAM DNW measurements. The calculations were obtained using CAMRAD II, which is a modern rotorcraft comprehensive analysis, with advanced models intended for application to tiltrotor aircraft as well as helicopters. Comprehensive analyses have received extensive correlation with performance and loads measurements on helicopter rotors. The proposed paper is part of an initial effort to perform an equally extensive correlation with tiltrotor data. The correlation will establish the level of predictive capability achievable with current technology; identify the limitations of the current aerodynamic, wake, and structural models of tiltrotors; and lead to recommendations for research to extend tiltrotor aeromechanics analysis capability. The purpose of the Tilt Rotor Aeroacoustic Model (TRAM) experimental project is to provide data necessary to validate tiltrotor performance and aeroacoustic prediction methodologies and to investigate and demonstrate advanced civil tiltrotor technologies. The TRAM project is a key part of the NASA Short Haul Civil Tiltrotor (SHCT) project. The SHCT project is an element of the Aviation Systems Capacity Initiative within NASA. In April-May 1998 the TRAM was tested in the isolated rotor configuration at the Large Low-speed Facility of the German-Dutch Wind Tunnels (DNW). A preparatory test was conducted in December 1997. These tests were the first comprehensive aeroacoustic test for a tiltrotor, including not only noise and performance data, but airload and wake measurements as well. The TRAM can also be tested in a fill-span configuration, incorporating both rotors Lnd a fuselage model. The wind tunnel installation of the TRAM isolated rotor is shown. The rotor tested in the DNW was a 1/4-scale (9.5 ft diameter) model of the right-hand V-22 proprotor. The rotor and nacelle assembly was attached to an acoustically-treated, isolated rotor test stand through a mechanical pivot (the nacelle conversion axis). The TRAM was analyzed using the rotorcraft comprehensive analysis CAMRAD II. CAMRAD II is an aeromechanical analysis of helicopters and rotorcraft that incorporates a combination of advanced technologies, including multibody dynamics, nonlinear finite elements, and rotorcraft aerodynamics. The trim task finds the equilibrium solution (constant or periodic) for a steady state operating condition, in this case a rotor operating in a wind tunnel. For wind tunnel operation, the thrust and flapping are trimmed to target values. The aerodynamic model includes a wake analysis to calculate the rotor nonuniform induced-velocities, using a free wake geometry. The paper will present the results of CAMRAD II calculations compared to the TRAM DNW measurements for hover performance, helicopter mode performance, and helicopter mode airloads. An example of the hover performance results, comparing both mearements and calculations for the JVX (large scale) and TRAM (small scale) rotors, is shown. An example of the helicopter mode performance, showing the influence of the aerodynamic model (particularly the stall delay model) on the calculated power, induced power, and profile power is also shown. An example of the helicopter mode airloads, showing the influence of various wake and aerodynamic models on the calculations, is shown. Good correlation with measured airloads is obtained using the multiple-trailer wake model. The paper will present additional results, and describe and discuss the aerodynamic behavior in detail.

Johnson, Wayne

Rapid Calculation of Spacecraft Trajectories Using Efficient Taylor Series Integration

A variable-order, variable-step Taylor series integration algorithm was implemented in NASA Glenn's SNAP (Spacecraft N-body Analysis Program) code. SNAP is a high-fidelity trajectory propagation program that can propagate the trajectory of a spacecraft about virtually any body in the solar system. The Taylor series algorithm's very high order accuracy and excellent stability properties lead to large reductions in computer time relative to the code's existing 8th order Runge-Kutta scheme. Head-to-head comparison on near-Earth, lunar, Mars, and Europa missions showed that Taylor series integration is 15.8 times faster than Runge- Kutta on average, and is more accurate. These speedups were obtained for calculations involving central body, other body, thrust, and drag forces. Similar speedups have been obtained for calculations that include J2 spherical harmonic for central body gravitation. The algorithm includes a step size selection method that directly calculates the step size and never requires a repeat step. High-order Taylor series integration algorithms have been shown to provide major reductions in computer time over conventional integration methods in numerous scientific applications. The objective here was to directly implement Taylor series integration in an existing trajectory analysis code and demonstrate that large reductions in computer time (order of magnitude) could be achieved while simultaneously maintaining high accuracy. This software greatly accelerates the calculation of spacecraft trajectories. At each time level, the spacecraft position, velocity, and mass are expanded in a high-order Taylor series whose coefficients are obtained through efficient differentiation arithmetic. This makes it possible to take very large time steps at minimal cost, resulting in large savings in computer time. The Taylor series algorithm is implemented primarily through three subroutines: (1) a driver routine that automatically introduces auxiliary variables and sets up initial conditions and integrates; (2) a routine that calculates system reduced derivatives using recurrence relations for quotients and products; and (3) a routine that determines the step size and sums the series. The order of accuracy used in a trajectory calculation is arbitrary and can be set by the user. The algorithm directly calculates the motion of other planetary bodies and does not require ephemeris files (except to start the calculation). The code also runs with Taylor series and Runge-Kutta used interchangeably for different phases of a mission.

Scott, James R.

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl − , Br − , I −

In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work through improved selection of molecular electronic configurations maintaining a fine grid of 1a 0 over a wide range of bond lengths and accurate treatment of spin–orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point R x and coupling parameter H if , which are inputs to the multi-channel Landau–Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar + –Cl − , Ar + –Br − , Ar + –I − at ∼133 Pa. Furthermore, our predictions are compared against the experimental data reported. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of ∼2 or ∼±50%.

Complete-active space self-consistent field

Calculation of energy deposition distributions for simple geometries

When high-energy charged particles pass through a thin detector, the ionization energy loss in that detector is subject to fluctuations or straggling which must be considered in interpreting the data. Under many conditions, which depend upon the charge and energy of the incident particle and the detector geometry, the ionization energy lost by the particle is significantly different from the energy deposited in the detector. This problem divides naturally into a calculation of the energy loss that results in excitation and low-energy secondary electrons which do not travel far from their production points, and a calculation of energy loss that results in high-energy secondary electrons which can escape from the detector. The first calculation is performed using a modification of the Vavilov energy loss distribution. A cutoff energy is introduced above which all electrons are ignored and energy transferred to low energy particles is assumed to be equivalent to the energy deposited by them. For the second calculation, the trajectory of the primary particle is considered as a source of secondary high-energy electrons. The electrons from this source are transported using Monte Carlo techniques and multiple scattering theory, and the energy deposited by them in the detector is calculated. The results of the two calculations are then combined to predict the energy deposition distribution. The results of these calculations are used to predict the charge resolution of parallel-plate pulse ionization chambers that are being designed to measure the charge spectrum of heavy nuclei in the galactic cosmic-ray flux.

Watts, J. W., Jr.

Distorted-wave born approximation calculations for turbulence scattering in an upward-refracting atmosphere

Weiner and Keast observed that in an upward-refracting atmosphere, the relative sound pressure level versus range follows a characteristic 'step' function. The observed step function has recently been predicted qualitatively and quantitatively by including the effects of small-scale turbulence in a parabolic equation (PE) calculation. (Gilbert et al., J. Acoust. Soc. Am. 87, 2428-2437 (1990)). The PE results to single-scattering calculations based on the distorted-wave Born approximation (DWBA) are compared. The purpose is to obtain a better understanding of the physical mechanisms that produce the step-function. The PE calculations and DWBA calculations are compared to each other and to the data of Weiner and Keast for upwind propagation (strong upward refraction) and crosswind propagation (weak upward refraction) at frequencies of 424 Hz and 848 Hz. The DWBA calculations, which include only single scattering from turbulence, agree with the PE calculations and with the data in all cases except for upwind propagation at 848 Hz. Consequently, it appears that in all cases except one, the observed step function can be understood in terms of single scattering from an upward-refracted 'skywave' into the refractive shadow zone. For upwind propagation at 848 Hz, the DWBA calculation gives levels in the shadow zone that are much below both the PE and the data.

Gilbert, Kenneth E.

Comparison of Measured Flapwise Structural Bending Moments on a Teetering Rotor Blade With Results Calculated From the Measured Pressure Distribution

Flapwise bending moments were calculated for a teetering rotor blade using a reasonably rapid theoretical method in which airloads obtained from wind-tunnel tests were employed. The calculated moments agreed reasonably well with those measured with strain gages under the same test conditions. The range of the tests included one hovering and two forward-flight conditions. The rotor speed for the test was very near blade resonance, and difficult-to-calculate resonance effects apparently were responsible for the largest differences between the calculated and measured harmonic components of blade bending moments. These differences, moreover, were largely nullified when the harmonic components were combined to give a comparison of the calculated and measured blade total- moment time histories. The degree of agreement shown is therefore considered adequate to warrant the use of the theoretical method in establishing and applying methods of prediction of rotor-blade fatigue loads. At the same time, the validity of the experimental methods of obtaining both airload and blade stress measurement is also indicated to be adequate for use in establishing improved methods for prediction of rotor-blade fatigue loads during the design stage. The blade stiffnesses and natural frequencies were measured and found to be in close agreement with calculated values; however, for a condition of blade resonance the use of the experimental stiffness values resulted in better agreement between calculated and measured blade stresses.

Mayo, Alton P.

Longwave Radiative Flux Calculations in the TOVS Pathfinder Path A Data Set

A radiative transfer model developed to calculate outgoing longwave radiation (OLR) and downwelling longwave, surface flux (DSF) from the Television and Infrared Operational Satellite (TIROS) Operational Vertical Sounder (TOVS) Pathfinder Path A retrieval products is described. The model covers the spectral range of 2 to 2800 cm in 14 medium medium spectral bands. For each band, transmittances are parameterized as a function of temperature, water vapor, and ozone profiles. The form of the band transmittance parameterization is a modified version of the approach we use to model channel transmittances for the High Resolution Infrared Sounder 2 (HIRS2) instrument. We separately derive effective zenith angle for each spectral band such that band-averaged radiance calculated at that angle best approximates directionally integrated radiance for that band. We develop the transmittance parameterization at these band-dependent effective zenith angles to incorporate directional integration of radiances required in the calculations of OLR and DSF. The model calculations of OLR and DSF are accurate and differ by less than 1% from our line-by-line calculations. Also, the model results are within 1% range of other line-by-line calculations provided by the Intercomparison of Radiation Codes in Climate Models (ICRCCM) project for clear-sky and cloudy conditions. The model is currently used to calculate global, multiyear (1985-1998) OLR and DSF from the TOVS Pathfinder Path A Retrievals.

Mehta, Amita