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At least 199 records · Page 11

Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Walch, Stephen P.↗

Homogeneous ice nucleation and supercooled liquid water in orographic wave clouds

This study investigates ice nucleation mechanisms in cold lenticular wave clouds, a cloud type characterized by quasi-steady-state air motions and microphysical properties. It is concluded that homogeneous ice nucleation is responsible for the ice production in these clouds at temperatures below about -33 C. The lack of ice nucleation observed above -33 C indicates a dearth of ice-forming nuclei, and hence heterogeneous ice nucleation, in these clouds. Aircraft measurements in the temperature range -31 to -41 C show the following complement of simultaneous and abrupt changes in cloud properties that indicate a transition from the liquid phase to ice: disappearance of liquid water; decrease in relative humidity from near water saturation to ice saturation; increase in mean particle size; change in particle concentration; and change in temperature due to the release of latent heat. A numerical model of cloud particle growth and homogeneous ice nucleation is used to aid in interpretation of our in situ measurements. The abrupt changes in observed cloud properties compare favorably, both qualitatively and quantitatively, with results from the homogeneous ice nucleation model. It is shown that the homogeneous ice nucleation rates from the measurements are consistent with the temperature-dependent rates employed by the model (within a factor of 100, corresponding to about 1 C in temperature) in the temperature range -35 deg to -38 C. Given the theoretical basis of the modeled rates, it may be reasonable to apply them throughout the -30 to -50 C temperature range considered by the theory.

Heymsfield, Andrew J.↗

Measurements of condensation nuclei in the Airborne Arctic Stratospheric Expedition - Observations of particle production in the polar vortex

The ER-2 Condensation Nucleus Counter (ER-2 CNC) was operated in the Airborne Arctic Stratospheric Expedition (AASE) in January and February 1989. The ER-2 CNC measures the mixing ratio of particles, CN, with diameters from approximately 0.02 to approximately 1 micron. The spatial distribution of CN in the Arctic polar vortex was found to resemble that measured in the Antarctic in the Spring of 1987. The vertical profile of CN in the vortex was lowered by subsidence. At altitudes above the minimum in the CN mixing ratio profile, CN mixing ratios correlated negatively with that of N2O, demonstrating new particle production. CN serve as nuclei in the formation of Polar Stratospheric Clouds (PSCs) and the concentration of CN can affect PSC properties.

Wilson, J. C.↗

SWIFT Observations AGN

I will present results from the x-ray and optical follow-up observations of the Swift Burst Alert Telescope (BAT) Active Galactic Nuclei (AGN) survey. I will discuss the nature of obscuration in these objects, the relationship to optical properties and the change of properties with luminosity and galaxy type.

Mushotzky, Richard↗

Structure of line-emitting accretion disks in active galactic nuclei - Arp 102B

The prime objects of the present self-consistent model of a line-emitting accretion disk able to account for the properties observed in a small class of AGNs are Arp 102B and 3C 390.3, whose double-peaked emission lines have been attributed to a Keplerian disk. Improved calculations of the line profile of a relativistic Keplerian disk, generalized to include a variety of emissivity laws as well as local broadening due to electron scattering or turbulence, are noted to fit Arp 102B; analytic and numerical calculations of the solid angle presented by the outer thin disk to an extended isotropic source of illumination demonstrate that the energy budget requirements for line emission from the disk are also satisfied.

Chen, Kaiyou↗

X ray emission from active galactic nuclei

There have recently been a large number of good reviews in this subject which have extensively covered the x-ray spectral and temporal properties of Seyfert galaxies and quasars in the 0.1-20 keV band. Rather then reviewing this material I concentrate on several observation issues which have been raised recently and some theoretical consequences. I also stress what the next year will bring from Ginga, Rosat, and BBXRT observations and re-analysis of Einstein data.

Mushotzky, Richard↗

Limited cavitation and the related scale effects problem.

It is indicated that the study of limited cavitation can be divided into two parts, namely, the factors which influence the pressure field, and those which influence the bubble dynamics. Major aspects of cavitation nuclei and bubble dynamics are summarized. An analysis is presented of the effects of velocity, size and fluid properties, including the thermodynamic effect. The effects of turbulence, roughness and polymer additives are presented. These include new data on roughness and estimates of the effects of turbulence and polymer additives on jets. An analysis of nonvaporous cavitation with new data on vortex cavitation is presented. Implications concerning scale effects are given.

Holl, J. W.↗

The relation of motion sickness to the spatial-temporal properties of velocity storage

Tilting the head in roll to or from the upright while rotating at a constant velocity (roll while rotating, RWR) alters the position of the semicircular canals relative to the axis of rotation. This produces vertical and horizontal nystagmus, disorientation, vertigo, and nausea. With recurrent exposure, subjects habituate and can make more head movements before experiencing overpowering motion sickness. We questioned whether promethazine lessened the vertigo or delayed the habituation, whether habituation of the vertigo was related to the central vestibular time constant, i.e., to the time constant of velocity storage, and whether the severity of the motion sickness was related to deviation of the axis of eye velocity from gravity. Sixteen subjects received promethazine and placebo in a double-blind, crossover study in two consecutive 4-day test series 1 month apart, termed series I and II. Horizontal and vertical eye movements were recorded with video-oculography while subjects performed roll head movements of approx. 45 degrees over 2 s to and from the upright position while being rotated at 138 degrees /s around a vertical axis. Motion sickness was scaled from 1 (no sickness) to an endpoint of 20, at which time the subject was too sick to continue or was about to vomit. Habituation was determined by the number of head movements that subjects made before reaching the maximum motion sickness score of 20. Head movements increased steadily in each session with repeated testing, and there was no difference between the number of head movements made by the promethazine and placebo groups. Horizontal and vertical angular vestibulo-ocular reflex (aVOR) time constants declined in each test, with the declines being closely correlated to the increase in the number of head movements. The strength of vertiginous sensation was associated with the amount of deviation of the axis of eye velocity from gravity; the larger the deviation of the eye velocity axis from gravity, the more severe the motion sickness. Thus, promethazine neither reduced the nausea associated with RWR, nor retarded or hastened habituation. The inverse relationship between the aVOR time constants and number of head movements to motion sickness, and the association of the severity of motion sickness with the extent, strength, and time of deviation of eye velocity from gravity supports the postulate that the spatiotemporal properties of velocity storage, which are processed between the nodulus and uvula of the vestibulocerebellum and the vestibular nuclei, are likely to represent the source of the conflict responsible for producing motion sickness.

NASA Discipline Neuroscience↗

Helium vs. Proton Induced Displacement Damage in Electronic Materials

In this project, the specific effects of displacement damage due to the passage of protons and helium nuclei on some typical electronic materials will be evaluated and contrasted. As the electronic material absorbs the energetic proton and helium momentum, degradation of performance occurs, eventually leading to overall failure. Helium nuclei traveling at the same speed as protons are expected to impart more to the material displacement damage; due to the larger mass, and thus momentum, of helium nuclei compared to protons. Damage due to displacement of atoms in their crystalline structure can change the physical properties and hence performance of the electronic materials.

Ringo, Sawnese↗

Summary of the workshop on active galaxies and quasars

The paper reports highlights of discussions carried out at the Tenth Texas Symposium on Relativistic Astrophysics concerning BL Lacertae objects and quasars and their relationship to active galactic nuclei. The discussions considered X-ray, optical and radio observations of active galaxies and quasars showing features which may be interpreted as jets or beams, and X-ray and VLBI observations of core-jet structures exhibiting apparent supraluminal expansion. Attention was also given to the properties of the energy source in the center of the active galaxies and quasars, the nature of quasar emission line regions, the production of the continuum in quasars and active galactic nuclei, and evidence for the association of quasars and BL Lac objects with galaxies.

Weistrop, D.↗

Physical studies of small asteroids and cometary nuclei

Photoelectric and CCD photometry of small asteroids in the 0.5-25 km diameter range and cometary cores are discussed. It is to reconcile the observed physical properties of those bodies with models and laboratory experiments. As there is an inevitable spread between the laboratory scale and the real asteroid scale, the observations of smaller bodies offer us a natural laboratory to serve as an intermediate link between experimental sizes and real ones. Whenever possible, UBVWX color are obtained to define taxonomic classes.

Wisniewski, Wieslaw Z.↗

Role of physical properties of liquids in cavitation erosion

The dependence of erosion rates on the ambient temperature of water is discussed. The assumption that the gas inside the bubble is compressed adiabatically during collapse gives better agreement with experiments than the assumption that the gas is isothermally compressed. Acoustic impedance is an important liquid parameter that governs the erosion intensity in vibratory devices. The investigation reveals that the major physical properties of liquids governing the intensity of erosion include density, sound speed, surface tension, vapor pressure, gas content, and nuclei distribution.

Thiruvengadam, A.↗

CNO nucleosynthesis and the nova outburst

Predictions for CNO nucleosynthesis by the classical nova outburst are presented. Properties of the nova phenomenon pertinent to the production of CNO isotopes are discussed, the effect of beta(+) unstable nuclei on outburst evolution is examined, and the need for enhanced CNO nuclei in the envelope is described. Possible mechanisms for producing such enhancement are considered, and recent observations of enhanced CNO nuclei in nova ejecta are reviewed. Results of model evolutionary calculations are outlined which show that a thermonuclear runaway in the hydrogen envelope of a carbon-oxygen white dwarf can reproduce the gross features of the classical nova outburst, that the behavior of the outburst depends at least on the hydrogen-envelope mass and the degree of CNO enhancement, and that all degrees of isotopic enhancement result in an outburst that may be compared with observed events. Two enhancement mechanisms are identified, both of which involve mixing in the envelope.

Starrfield, S.↗

Scintillator-fiber charged-particle track-imaging detector

A scintillator-fiber charged-particle track-imaging detector has been developed using a bundle of square cross-section plastic scintillator fiber optics, proximity focused onto an image intensified Charge Injection Device (CID) camera. Detector to beams of 15 MeV protons and relativistic Neon, Manganese, and Gold nuclei have been exposed and images of their tracks are obtained. This paper presents details of the detector technique, properties of the tracks obtained, and range measurements of 15 MeV protons stopping in the fiber bundle.

Binns, W. R.↗

Clathrate type 2 hydrate formation in vacuo under astrophysical conditions

The properties of clathrate hydrates were used to explain the complex and poorly understood physical processes taking place within cometary nuclei and other icy solar system bodies. Most of all the experiments previously conducted used starting compositions which would yield clathrate types I hydrates. The main criterion for type I vs. type II clathrate hydrate formation is the size of the guest molecule. The stoichiometry of the two structure types is also quite different. In addition, the larger molecules which would form type II clathrate hydrates typically have lower vapor pressures. The result of these considerations is that at temperatures where we identified clathrate formation (120-130 K), it is more likely that type II clathrate hydrates will form. We also formed clathrate II hydrates of methanol by direct vapor deposition in the temperature range 125-135 K.

Blake, D. F.↗

A study of ultraviolet absorption lines through the complete Galactic halo by the analysis of HST faint object spectrograph spectra of active Galactic nuclei, 1

The ultraviolet (1150 - 2850 A) spectra of a number of active galactic nuclei (AGNs) observed with the Hubble Space Telescope (HST) Faint Object Spectrograph (FOS) have been used to study the properties of the Galactic halo. The objects that served as probes are 3C 273, PKS 0454-220, Pg 1211+143, CSO 251, Ton 951, and PG 1351+640. The equivalent widths of certain interstellar ions have been measured, with special attention paid to the C IV/C II and Si IV/Si II ratios. These ratios have been intercompared, and the highest values are found in the direction of 3C 273, where C IV/C II = 1.2 and Si IV/Si II greater than 1. These high ratios may be due to a nearby supernova remnant, rather than to ionized gas higher up in the Galactic halo. Our data give some support to the notion that QSO metal-line systems may arise from intervening galaxies which contain high supernova rates, galactic fountains, and turbulent mixing layers.

Burks, Geoffrey S.↗

Light-modulated abundance of an mRNA encoding a calmodulin-regulated, chromatin-associated NTPase in pea

A CDNA encoding a 47 kDa nucleoside triphosphatase (NTPase) that is associated with the chromatin of pea nuclei has been cloned and sequenced. The translated sequence of the cDNA includes several domains predicted by known biochemical properties of the enzyme, including five motifs characteristic of the ATP-binding domain of many proteins, several potential casein kinase II phosphorylation sites, a helix-turn-helix region characteristic of DNA-binding proteins, and a potential calmodulin-binding domain. The deduced primary structure also includes an N-terminal sequence that is a predicted signal peptide and an internal sequence that could serve as a bipartite-type nuclear localization signal. Both in situ immunocytochemistry of pea plumules and immunoblots of purified cell fractions indicate that most of the immunodetectable NTPase is within the nucleus, a compartment proteins typically reach through nuclear pores rather than through the endoplasmic reticulum pathway. The translated sequence has some similarity to that of human lamin C, but not high enough to account for the earlier observation that IgG against human lamin C binds to the NTPase in immunoblots. Northern blot analysis shows that the NTPase MRNA is strongly expressed in etiolated plumules, but only poorly or not at all in the leaf and stem tissues of light-grown plants. Accumulation of NTPase mRNA in etiolated seedlings is stimulated by brief treatments with both red and far-red light, as is characteristic of very low-fluence phytochrome responses. Southern blotting with pea genomic DNA indicates the NTPase is likely to be encoded by a single gene.

NASA Discipline Number 40-50↗

Chandra X-Ray Observations of the Two Brightest Unidentified High Galactic Latitude Fermi-LAT Gamma-Ray Sources

We present Chandra ACIS-I X-ray observations of 0FGL J1311.9−3419 and 0FGL J1653.4−0200, the two brightest high Galactic latitude (absolute value (beta) >10 deg) gamma-ray sources from the three-month Fermi Large Area Telescope (LAT) bright source list that are still unidentified. Both were also detected previously by EGRET, and despite dedicated multi-wavelength follow-up, they are still not associated with established classes of gamma-ray emitters like pulsars or radio-loud active galactic nuclei. X-ray sources found in the ACIS-I fields of view are cataloged, and their basic properties are determined. These are discussed as candidate counterparts to 0FGL J1311.9−3419 and 0FGL J1653.4−0200, with particular emphasis on the brightest of the 9 and 13 Chandra sources detected within the respective Fermi-LAT 95% confidence regions. Further follow-up studies, including optical photometric and spectroscopic observations, are necessary to identify these X-ray candidate counterparts in order to ultimately reveal the nature of these enigmatic gamma-ray objects.

galactic↗