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At least 1,045 records · Page 58

Electron Correlation in 4-Component Relativistic Calculations

The full 4-component Dirac-Coulomb equation can nowadays be used in molecular calculations, The first step in solving this relativistic many-electron equation usually consists of solving the closed or open-shell Diarc-Fock equations. Like in non-relativistic calculations the outcome does not account for the effects of electron correlation. This can in principle be remedied by developing relativistic variants of electron correlation methods like Configuration Interaction or Coupled Cluster. In this talk the differences and similarities of such relativistic approaches as compared to non-relativistic methods will be reviewed. Results of Configuration Interaction calculations on the PtH molecule and on the MeF(sub 6, sup 2-) (Me= Co, Rh, Ir) complexes will be presented to give an impression of the kind of results that currently can be obtained.

Visscher, Luuk↗

Ground-Based Correlates of Solar Irradiance Variation

Ground-based instruments cannot directly measure solar irradiance variability at the 0.1% level at which it occurs because of the earth's atmosphere. However, many forms of ground-based solar observations correlate well with solar irradiance variations, and this fact has been used to construct facular-sunspot models which can explain about 90% of the variance of total solar irradiance as observed by spacecraft radiometers. It is not yet clear whether remaining discrepancies are observational or require additional sources in the model. This paper is a selective review of the current status of the use of ground-based data to understand spacecraft observations of solar irradiance and to apply this understanding to periods before space-based measurements were available. New results from the extension of the histogram analysis of NASA/NSO spectromagnetograph observations (Jones et al., 2000, ApJ529, 1070) to the period from Nov. 1992 to Sep. 2000 are reported which confirm that strong mixed polarity magnetic regions (quiet network) are not significantly correlated with total solar irradiance and which show an unexplained linear trend in the residuals of a multiple regression.

Jones, Harrison P.↗

Correlative Analysis of Behavioral and Physiological Concomitants of Labor in Pregnant Rats

During parturition, rats exhibit characteristic behavioral expressions of labor. Lordosis contractions, consisting of an elongation of the dams body, are observed beginning several hours prior to neonate births, whereas vertical contractions, repeated rapid lifts of the abdomen, occur immediately preceding the birth of each neonate. We analyzed underlying changes in intrauterine pressure (IUP) using a telemetric sensor that we modified for use in freely-moving rats. This technique enabled us to correlate behavioral expressions of labor contractions with IUP. A small telemetric blood pressure sensor was fitted within a fluid-filled balloon, similar in size to a full term rat fetus. On Gestational day 19 of the rats' 22-day pregnancy, a unit was surgically implanted within the uterus. The dams were simultaneously videotaped, enabling us to directly correlate IUP signals with behavioral expressions of labor contractions. Earlier phases of labor, consisting predominantly of lordosis contractions were characterized by lower pressures relative to later phases during which higher pressures and vertical contractions were frequently observed.

Baer, L. A.↗

Correlation Consistent Basis Sets for In

Correlation consistent basis sets are developed for a 13 electron correlation treatment of In atom. The basis sets are used in all-electron (AE) and effective core potential (ECP) calculations. The atomization energies of InCl and InCl3 are used as a test of the basis set. The results are extrapolated to the complete basis set (CBS) limit. The AE and ECP CCSD(T) CBS values are in very good mutal when the AE values are corrected for scalar relativistic effects. The best computed values are in good agreement with experiment.

Bauschlicher, Charles W., Jr.↗

Boundary Layer Transition Correlations and Aeroheating Predictions for Mars Smart Lander

Laminar and turbulent perfect-gas air, Navier-Stokes computations have been performed for a proposed Mars Smart Lander entry vehicle at Mach 6 over a free stream Reynolds number range of 6.9 x 10(exp 6)/m to 2.4 x 10(exp 7)/m (2.1 x 10(exp 6)/ft to 7.3 x 10(exp 6)/ft) for angles-of-attack of 0-deg, 11-deg, 16-deg, and 20-deg, and comparisons were made to wind tunnel heating data obtained a t the same conditions. Boundary layer edge properties were extracted from the solutions and used to correlate experimental data on the effects of heat-shield penetrations (bolt-holes where the entry vehicle would be attached to the propulsion module during transit to Mars) on boundary-layer transition. A non-equilibrium Martian-atmosphere computation was performed for the peak heating point on the entry trajectory in order to determine if the penetrations would produce boundary-layer transition by using this correlation.

Hollis, Brian R.↗

Boundary Layer Transition Correlations and Aeroheating Predictions for Mars Smart Lander

Laminar and turbulent perfect-gas air, Navier-Stokes computations have been performed for a proposed Mars Smart Lander entry vehicle at Mach 6 over a free stream Reynolds number range of 6.9 x 10(exp 6/m to 2.4 x 10(exp 7)m(2.1 x 10(exp 6)/ft to 7.3 x 10(exp 6)ft) for angles-of-attack of 0-deg, 11-deg, 16-deg, and 20-deg, and comparisons were made to wind tunnel heating data obtained at the same conditions. Boundary layer edge properties were extracted from the solutions and used to correlate experimental data on the effects of heat-shield penetrations (bolt-holes where the entry vehicle would be attached to the propulsion module during transit to Mars) on boundary-layer transition. A non-equilibrium Martian-atmosphere computation was performed for the peak heating point on the entry trajectory in order to determine if the penetrations would produce boundary-layer transition by using this correlation.

Hollis, Brian R.↗

Analysis and Test Correlation of Proof of Concept Box for Blended Wing Body-Low Speed Vehicle

The Low Speed Vehicle (LSV) is a 14.2% scale remotely piloted vehicle of the revolutionary Blended Wing Body concept. The design of the LSV includes an all composite airframe. Due to internal manufacturing capability restrictions, room temperature layups were necessary. An extensive materials testing and manufacturing process development effort was underwent to establish a process that would achieve the high modulus/low weight properties required to meet the design requirements. The analysis process involved a loads development effort that incorporated aero loads to determine internal forces that could be applied to a traditional FEM of the vehicle and to conduct detailed component analyses. A new tool, Hypersizer, was added to the design process to address various composite failure modes and to optimize the skin panel thickness of the upper and lower skins for the vehicle. The analysis required an iterative approach as material properties were continually changing. As a part of the material characterization effort, test articles, including a proof of concept wing box and a full-scale wing, were fabricated. The proof of concept box was fabricated based on very preliminary material studies and tested in bending, torsion, and shear. The box was then tested to failure under shear. The proof of concept box was also analyzed using Nastran and Hypersizer. The results of both analyses were scaled to determine the predicted failure load. The test results were compared to both the Nastran and Hypersizer analytical predictions. The actual failure occurred at 899 lbs. The failure was predicted at 1167 lbs based on the Nastran analysis. The Hypersizer analysis predicted a lower failure load of 960 lbs. The Nastran analysis alone was not sufficient to predict the failure load because it does not identify local composite failure modes. This analysis has traditionally been done using closed form solutions. Although Hypersizer is typically used as an optimizer for the design process, the failure prediction was used to help gain acceptance and confidence in this new tool. The correlated models and process were to be used to analyze the full BWB-LSV airframe design. The analysis and correlation with test results of the proof of concept box is presented here, including the comparison of the Nastran and Hypersizer results.

Spellman, Regina L.↗

Correlation of the Buckling Strength of Pressurized Cylinders in Compression or Bending with Structural Parameters

The data on nonpressurized cylinders in bending of NACA TN 3735 and the data on pressurized cylinders in compression and bending of NASA TN D-360 are correlated with structural parameters by using small-deflection buckling theory and reduced values for the extensional stiffness of the cylinder wall. The correlating procedure should prove useful in future shell-buckling investigations by reducing the number of tests required.

Peterson, James P.↗

Test and Analysis Correlation of Form Impact onto Space Shuttle Wing Leading Edge RCC Panel 8

Soon after the Columbia Accident Investigation Board (CAIB) began their study of the space shuttle Columbia accident, "physics-based" analyses using LS-DYNA were applied to characterize the expected damage to the Reinforced Carbon-Carbon (RCC) leading edge from high-speed foam impacts. Forensic evidence quickly led CAIB investigators to concentrate on the left wing leading edge RCC panels. This paper will concentrate on the test of the left-wing RCC panel 8 conducted at Southwest Research Institute (SwRI) and the correlation with an LS-DYNA analysis. The successful correlation of the LS-DYNA model has resulted in the use of LS-DYNA as a predictive tool for characterizing the threshold of damage for impacts of various debris such as foam, ice, and ablators onto the RCC leading edge for shuttle return-to-flight.

Fasanella, Edwin L.↗

Uncertainty Analysis on Heat Transfer Correlations for RP-1 Fuel in Copper Tubing

NASA is studying kerosene (RP-1) for application in Next Generation Launch Technology (NGLT). Accurate heat transfer correlations in narrow passages at high temperatures and pressures are needed. Hydrocarbon fuels, such as RP-1, produce carbon deposition (coke) along the inside of tube walls when heated to high temperatures. A series of tests to measure the heat transfer using RP-1 fuel and examine the coking were performed in NASA Glenn Research Center's Heated Tube Facility. The facility models regenerative cooling by flowing room temperature RP-1 through resistively heated copper tubing. A Regression analysis is performed on the data to determine the heat transfer correlation for Nusselt number as a function of Reynolds and Prandtl numbers. Each measurement and calculation is analyzed to identify sources of uncertainty, including RP-1 property variations. Monte Carlo simulation is used to determine how each uncertainty source propagates through the regression and an overall uncertainty in predicted heat transfer coefficient. The implications of these uncertainties on engine design and ways to minimize existing uncertainties are discussed.

Driscoll, E. A.↗

2004 Photon Correlation and Scattering Conference

The Photon Correlation and Scattering (PCS) meeting welcomes all who are interested in the art and science of photon correlation and its application to optical scattering. The meeting is intended to enhance interactions between theory, applications, instrument design, and participants.

Meyer, William↗

A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)

Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2 sigma+ to 2 pi as the chain is extended. For C4H, the 2 sigma+ state was found to lie only 72 cm-1 below the 2 pi state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.

NASA Discipline Exobiology↗

Correlations between gravitropic curvature and auxin movement across gravistimulated roots of Zea mays

We compared the kinetics of auxin redistribution across the caps of primary roots of 2-day-old maize (Zea mays, cv Merit) seedlings with the time course of gravitropic curvature. [3H] indoleacetic acid was applied to one side of the cap in an agar donor and radioactivity moving across the cap was collected in an agar receiver applied to the opposite side. Upon gravistimulation the roots first curved upward slightly, then returned to the horizontal and began curving downward, reaching a final angle of about 67 degrees. Movement of label across the caps of gravistimulated roots was asymmetric with preferential downward movement (ratio downward/upward = ca. 1.6, radioactivity collected during the 90 min following beginning of gravistimulation). There was a close correlation between the development of asymmetric auxin movement across the root cap and the rate of curvature, with both values increasing to a maximum and then declining as the roots approached the final angle of curvature. In roots preadapted to gravity (alternate brief stimulation on opposite flanks over a period of 1 hour) the initial phase of upward curvature was eliminated and downward bending began earlier than for controls. The correlation between asymmetric auxin movement and the kinetics of curvature also held in comparisons between control and preadapted roots. Both downward auxin transport asymmetry and downward curvature occurred earlier in preadapted roots than in controls. These findings are consistent with suggestions that the root cap is not only the site of perception but also the location of the initial redistribution of effectors that ultimately leads to curvature.

NASA Discipline Number 29-20↗

Biostratigraphic and chemostratigraphic correlation of Neoproterozoic sedimentary successions: upper Tindir Group, northwestern Canada, as a test case

Recent advances in Proterozoic micropaleontology and sedimentary isotope geochemistry suggest that improved interbasinal correlation of Neoproterozoic (1000-540 Ma) successions is possible. Because widely varying interpretations of its age have been suggested and no reliable radiometric dates or paleomagnetic data are available, the upper Tindir Group of northwestern Canada provides an opportunity to test this hypothesis. The age of these strata is of paleontological importance because silicified carbonates near the top of the group contain disc-shaped-scale microfossils that may provide insights into the early evolution of biomineralization. A reinterpretation of upper Tindir microfossil assemblages suggests a late Riphean age. Although diagenesis and contact metamorphism have altered the isotopic compositions of some carbonates, least altered samples indicate that delta 13C of contemporaneous seawater was at least +4.7%, typical of Neoproterozoic, but not Cambrian, carbonates. Strontium isotopic compositions of the least altered samples yield values of approximately 0.7065, which can be uniquely correlated with late Riphean seawater. Together, micropaleontology and the isotopic tracers of C and Sr constrain the upper Tindir carbonates and their unique fossils to be late Riphean, likely between 620 and 780 Ma.

NASA Discipline Exobiology↗

The Use of Correlated k-Distributions to Account for the Radiative Effect of Molecular Absorption Upon Satellite Measured Radiances

Establishing the radiative effect of molecular absorption (emission) in the atmosphere is critical to the proper interpretation of satellite retrieved radiances. Without an accurate accounting for molecular absorption, the assignment of radiative transfer processes to observed radiative effects could be fraught errors. Moreover, since the spectral characteristics of molecular absorption can change quickly with wavenumber, the adaptation of climate model parameterizations has the potential to lead to dubious results unless the chosen spectral range corresponds closely to the response function of the satellite instrument. Thus, an initiative has been undertaken to construct parameterizations that will account for the molecular absorption found in the spectral ranges of several satellite radiometers. Because of its efficiency and accuracy in calculating the molecular absorption for nonhomogeneous paths, the correlated k-distribution procedure has proven to be the most effective parameterization (Fu and Liou, 1992, and Kratz, 1995). A further advantage of the correlated k- distribution procedure is its ability to be incorporated directly into multiple scattering routines that consider scattering, as well as absorption, by clouds and aerosol particles.

Kratz, David P.↗

Crustal Magnetic Spectra from Correlated Sources on Mars

The spectral method for distinguishing crustal from core-source magnetic fields has been re-examined, modified and applied to both a comprehensive geomagnetic field model and an altitude normalized magnetic map of Mars. These observational spectra are fairly fitted by theoretical forms expected from certain elementary classes of magnetic sources. For Earth we found fields from a core radius 3512 +/- 64 km and a crust represented by a shell of random dipolar sources at radius 6367 +/- 14 km. For Mars we found only a field from a crust represented in the same way, but 46 +/- 10 km below the planetary menu radius. More realistic theoretical spectra, allowing for crustal thickness, oblateness and magnetization by a planet centered dipole, were derived and discussed, as were spectral effects of laterally correlated sources. The main effect of laterally correlated sources is to soften the spectrum at high degrees. We tend to over-estimate source shell depth when this is omitted. To include this effect simply size and magnetization distribution functions for extended sources are recast as a characteristic diameter and mean square magnetization amplitude for an ensemble of vertically magnetized spherical caps on a shell. For small caps, and at moderated degrees, the practical derivatives of the log-theoretical spectrum with respect to amplitude, shell radius, and cap diameter are approximately proportional to l, n, and -n **2, respectively. Separation of diameter from amplitude from layer thickness. Results from applications to observational spectra are discussed, noting that there are now several fine field models for Mars; moreover, the terrestrial magnetic spectrum at high degrees, as revised, updated with high precision Oerstad data, and upgrade with high resolution Champ data, appears softer than before.

Voorhies, Coerte V.↗

Crossflow-Vortex Breakdown on Swept Wings: Correlation of Nonlinear Physics

The spatial evolution of cross flow-vortex packets in a laminar boundary layer on a swept wing are computed by the direct numerical simulation of the incompressible Navier- Stokes equations. A wall-normal velocity distribution of steady suction and blowing at the wing surface is used to generate a strip of equally spaced and periodic disturbances along the span. Three simulations are conducted to study the effect of initial amplitude on the disturbance evolution, to determine the role of traveling cross ow modes in transition, and to devise a correlation function to guide theories of transition prediction. In each simulation, the vortex packets first enter a chordwise region of linear independent growth, then, the individual packets coalesce downstream and interact with adjacent packets, and, finally, the vortex packets nonlinearly interact to generate inflectional velocity profiles. As the initial amplitude of the disturbance is increased, the length of the evolution to breakdown decreases. For this pressure gradient, stationary modes dominate the disturbance evolution. A two-coeffcient function was devised to correlate the simulation results. The coefficients, combined with a single simulation result, provide sufficient information to generate the evolution pattern for disturbances of any initial amplitude.

Joslin, R. D.↗

Linear Least Squares for Correlated Data

Throughout the literature authors have consistently discussed the suspicion that regression results were less than satisfactory when the independent variables were correlated. Camm, Gulledge, and Womer, and Womer and Marcotte provide excellent applied examples of these concerns. Many authors have obtained partial solutions for this problem as discussed by Womer and Marcotte and Wonnacott and Wonnacott, which result in generalized least squares algorithms to solve restrictive cases. This paper presents a simple but relatively general multivariate method for obtaining linear least squares coefficients which are free of the statistical distortion created by correlated independent variables.

Dean, Edwin B.↗