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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Lagrangian photochemical modeling studies of the 1987 Antarctic spring vortex. I - Comparison with AAOE observations

Results from the Lagrangian photochemical model integrated along computed air parcel trajectories intersected by the ER-2 aircraft are presented and compared with AAOE observations. According to the model, the BrO observations made from the ER-2 within the dehydrated denitrified region are consistent with there being approximately 5 parts per trillion by volume of BrO(y) at 428 K in spring. Within the high ClO region, ozone destruction rates are expected to exceed 2 percent/d with approximately 80 percent due to the ClO dimer mechanism.

Jones, R. L.↗
NASA NTRS1989

Lagrangian photochemical modeling studies of the 1987 Antarctic spring vortex. II - Seasonal trends in ozone

A photochemical model consisting of 40 species and 107 reactions is integrated along 80-day air parcel trajectories calculated in the lower stratosphere for the springtime Antarctic. For the trajectory starting at 58 deg S, which may be regarded as outside the circumpolar vortex, only a small change in O3 occurs in the model. In contrast, for the air parcel starting in the vortex at 74 deg S, the O3 concentration is reduced by 93 percent during the 80 days from the beginning of August to late October. The model results for several species are compared with measurements from the Airborne Antarctic Ozone Experiment and, in general, good agreement is obtained. In the model, the dentrification of the air parcels in polar stratospheric clouds increases the amount of chlorine present in active form. Heterogeneous reactions maintain high active chlorine which destroys O3 via the formation of the ClO dimer. Results of calculations with reduced concentrations of inorganic chlorine show considerably reduced O3 destruction rates and compare favorably with the behavior of total O3 since the late 1970s. The remaining major uncertainties in the photochemical aspects of the Antarctic ozone hole are highlighted.

Austin, J.↗
NASA NTRS1989

Stratospheric ozone - Impact of human activity

The current knowledge of the chemistry of the stratosphere is reviewed, with particular consideration given to the measurements from the Atmospheric Trace Molecule Spectroscopy (ATMOS) experiment and from the Airborne Antarctic Ozone Experiment. Analysis of the ATMOS data at 30 deg N suggests that the current understanding of the contemporary-stratosphere chemistry at mid-latitudes is relatively complete, except for possible problems with the diurnal variations of N2O5 at low altitudes, and with ClNO3 at higher altitudes. Except for some difficulties with these two compounds, the data from ATMOS agree well with the gas phase models for nitrogen and chlorine species at 30 deg N in spring. It is emphasized that, in addition to the HOCl mechanism proposed by Solomon et al. (1986), the ClO-BrO scheme proposed by McElroy et al. (1986), and the ClO dimer mechanism introduced by Molina and Molina (1987), other processes exist that are responsible for ozone removal.

Mcelroy, Michael B.↗
NASA NTRS1990

Vibrational frequencies for Be3 and Be4

The harmonic frequencies of Be3 and Be4, evaluated by multireference configuration-interaction (MRCI) and singles and doubles coupled-cluster (CCSD) methods, are reported, as are IR intensities evaluated by using the double harmonic approximation. A comparison of the results shows that the CCSD method augmented with a correction for connected triple excitations, CCSD(T), can be a viable alternative to MRCI for determining the ground-state properties of small Be clusters (other than the dimer). Results of normal mode analyses indicate that the anharmonic vibrational frequencies of Be3 and Be4 are reasonably consistent at the CCSD, CCSD(T), or MRCI levels of treatment.

Rendell, Alistair P.↗
NASA NTRS1990

Oligomerization reactions of deoxyribonucleotides on montmorillonite clay - The effect of mononucleotide structure, phosphate activation and montmorillonite composition on phosphodiester bond formation

The 2(prime)-d-5(prime)-GMP and 2(prime)-d-5(prime)-AMP bind 2 times more strongly to montmorillonite 22A than do 2(prime)-d-5(prime)-CMP and 5(prime)-TMP. The dinucleotide d(pG)2 forms in 9.2 percent yield and the cyclic dinucleotide c(dpG)2 in 5.4 percent yield in the reaction of 2(prime)-d-5(prime)-GMP with EDAC in the presence of montmorillonite 22A. The yield of dimers which contain the phosphodiester bond decreases as the reaction medium is changed from 0.2 M NaCl to a mixture of 0.2 M NaCl and 0.075 M MgCl2. A low yield of d(pA)2 was observed in the condensation reaction of 5(prime)-ImdpA on montmorillonite 22A. The yield of d(pA)2 obtained when EDAC is used as the condensing agent increases with increasing iron content of the Na(+)-montmorillonite used as catalyst. Evidence is presented which shows that the acidity of the Na(+)-montmorillonite is a necessary but not sufficient factor for the montmorillonite catalysis of phosphodiester bond formation.

Ferris, James P.↗
NASA NTRS1990

Use of moments of momentum to predict the crystal habit in potassium hydrogen phthalate

A relatively simple calculation of the moments of momentum predicts the morphological order of crystal faces for potassium hydrogen phthalate. The effects on the habit caused by the addition of monomeric, dimeric, and larger aggregates during crystal growth are considered. The first six of the seven observed crystal faces are predicted with this method.

Barber, Patrick G.↗
NASA NTRS1992

NASA Lewis steady-state heat pipe code users manual

The NASA Lewis heat pipe code was developed to predict the performance of heat pipes in the steady state. The code can be used as a design tool on a personal computer or with a suitable calling routine, as a subroutine for a mainframe radiator code. A variety of wick structures, including a user input option, can be used. Heat pipes with multiple evaporators, condensers, and adiabatic sections in series and with wick structures that differ among sections can be modeled. Several working fluids can be chosen, including potassium, sodium, and lithium, for which monomer-dimer equilibrium is considered. The code incorporates a vapor flow algorithm that treats compressibility and axially varying heat input. This code facilitates the determination of heat pipe operating temperatures and heat pipe limits that may be encountered at the specified heat input and environment temperature. Data are input to the computer through a user-interactive input subroutine. Output, such as liquid and vapor pressures and temperatures, is printed at equally spaced axial positions along the pipe as determined by the user.

Tower, Leonard K.↗
NASA NTRS1992

Simulation studies for surfaces and materials strength

The progress report for the period May 1, 1992 to October 31, 1992 is presented. During this period investigations were carried out in three areas. Binding energies and high energy binding sites were calculated for carbon atoms deposited on a (2 x 1) dimerized Si(100) surface. Structure- and energy-related properties of defects formed on relaxed diamond surfaces were investigated. Tersoff-type model functions for Si were employed to investigate the energetics of the following processes: (1) neutral monovacancy and divacancy formation and migration energies; (2) neutral bond-centered, site sharing, tetrahedral, and hexagonal self-interstitial formation and migration energies; and (3) the variation of these energies with distance from a bulk site of Frenkel defect formation and from (100) and (111) surfaces. Calculations are included in the appendices.

Halicioglu, Timur↗
NASA NTRS1992

An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl2O2

Quantum mechanical computational methods are employed for an ab initio investigation of: (1) the molecular properties of the lowest isomers of the ClO dimer; and (2) predicted molecular and thermochemical properties. Techniques employed include electron correlation and particularly singles and doubles coupled-cluster (CCSD) theory with or without perturbational estimates of the effects of connected triple excitations. The isomers ClOClO and ClClO2 are found to have higher energies than the ClOOCl isomer, and the theoretical vibrational frequencies of the isomers are well correlated with experimental data. Experimental values of the heat of formation for the isomers are also compared with calculations based on an isodesmic reaction with Cl2O, H2O, and HOOH.

Lee, Timothy J.↗
NASA NTRS1992

Oligomerization reactions of ribonucleotides - The reaction of the 5'-phosphorimidazolide of nucleosides on montmorillonite and other minerals

The reaction of ImpA in the presence of Na(+)-montmorillonite 22A or Na(+)-Volclay in aqueous, pH 8 solution gives a 50-60 percent yield of dimers and trimers (pA)2 and (pA)3. The ratio of 3',5'-phosphodiester bond formation is twice as great as 2',5'-bond formation. The reaction requires the presence of Mg2+ and is inhibited by 0.4 M imidazole. N-methylimidazole enhances the rate of the reaction but does not cause major changes in yield or product composition. Higher yields were obtained when Li+- or Ca2+-montmorillonites were used in place of Na+-montmorillonite. Little or no phosphodiester bond formation was observed with Mg2+- or Al3+-montmorillonite. Montmorillonites other than 22A and Volclay exhibited litle or no catalysis. In addittion, little or no catalysis was exhibited in ferrugenous smectite, nontronite, allophane, imogolite or sepiolite. Oligomers were also formed by the reaction of ImpG, 2-methylImpG, ImpC and ImpU in the presence of Na+-montmorillonite. The pyrimidine nucleotides gave significantly lower yields of oligomers.

Ferris, James P.↗
NASA NTRS1993

Development and calibration of UV/VUV radiometric sources

A program exists at NIST to calibrate radiometric sources for the spectral range from 118-350 nm. These include deuterium lamps, hollow-cathode lamps, RF-excited dimer lamps, and wall-stabilized argon arcs. Sources have been calibrated for and used by researchers in solar physics, astrophysics, atmospheric physics (ozone measurements), magnetically controlled fusion, and photobiology. The argon arcs were developed in our laboratory, and provide intense sources of both radiance and irradiance. Calibrations are performed relative to two primary sources, a wall-stabilized hydrogen arc and a 12,000 K black-body line arc, both developed in our laboratory. Also we recently have begun periodic calibrations on the NIST storage ring, SURF II, to insure consistency between our respective radiometric bases. Various sources have been calibrated for space' applications, including several which are flyable. Also, some development and testing of radiometers for semiconductor lithography were recently carried out with an intense argon arc source.

Bridges, J. M.↗
NASA NTRS1994

Furnace Tubes For Depositing Parylene-N(TM) On Hgl(2) Crystals

Shapes of quartz pyrolysis tubes used to deposit Parylene-N on Hgl(2) crystals modified to improve quality of coating. Use of zigzag tube, along with higher processing temperature, resulted in coating of better quality, including greater transparency and more uniformity of appearance. In addition, longer path taken by dimer in passing by baffles increases time spent in high-temperature region, increasing degree of cracking even more.

Iwanczyk, Jan S.↗
NASA NTRS1993

Simulation studies for surfaces and materials strength

During this period investigations were carried out in three areas. Optimum energies and structures were estimated for single step ledges formed in the (111) surface of diamond. Binding energies of carbon atoms adsorbed on a (2x1) reconstructed Si(100) surface were calculated as a function of sub-monolayer coverages. Calculations were conducted to analyze the strain dependence of the binding energy of a carbon atom deposited on a (2x1) dimerized Si(100) surface. Results are discussed.

Halicioglu, Timur↗
NASA NTRS1993

Simulation studies for surfaces and materials strength

Optimum energies and structures were estimated for single step ledges formed on the diamond (111) surface. Binding energies of carbon atoms adsorbed on a (2x1) reconstructed Si(100) surface were calculated as a function of sub-monolayer coverages. Calculations were conducted to analyze the strain dependence of the binding energy of a carbon adatom deposited on a (2x1) dimerized Si(100) surface. Details and results of these studies are given as appendices.

Halicioglu, Timur↗
NASA NTRS1994

The strong Bell inequalities: A proposed experimental test

All previous experimental tests of Bell inequalities have required additional assumptions. The strong Bell inequalities (i.e. those requiring no additional assumptions) have never been tested. An experiment has been designed that can, for the first time, provide a definitive test of the strong Bell inequalities. Not only will the detector efficiency loophole be closed; but the locality condition will also be rigorously enforced. The experiment involves producing two Hg-199 atoms by a resonant Raman dissociation of a mercury dimer ((199)Hg2) that is in an electronic and nuclear spin singlet state. Bell inequalities can be tested by measuring angular momentum correlations between the spin one-half nuclei of the two Hg-199 atoms. The method used to make these latter measurements will be described.

Fry, Edward S.↗
NASA NTRS1993

Airborne Arctic Stratospheric Expedition 2: An overview

The sudden onset of ozone depletion in the antarctic vortex set a precedent for both the time scale and the severity of global change. The Airborne Antarctic Ozone Experiment (AAOE), stages from Punta Arenas, Chile, in 1987, established that CFCs, halons, and methyl bromide, the dominant sources of chlorine and bromide radicals in the stratosphere, control the rate of ozone destruction over the Antarctic; that the vortex is depleted in reactive nitrogen and water vapor; and that diabatic cooling during the antarctic winter leads to subsidence within the vortex core, importing air from higher altitudes and lower latitudes. This last conclusion is based on observed dramatic distortion in the tracer fields, most notably N2O. In 1989, the first Airborne Arctic Stratospheric Expedition (AASE-1), staged from Stavanger, Norway, and using the same aircraft employed for AAOE (the NASA ER-2 and the NASA DC-8), discovered that while NO(x) and to some degree NO(y) were perturbed within the arctic vortex, there was little evidence for desiccation. Under these (in contrast to the antarctic) marginally perturbed conditions, however, ClO was found to be dramatically enhanced such that a large fraction of the available (inorganic) chlorine resided in the form of ClO and its dimer ClOOCl. This leaves two abiding issues for the northern hemisphere and the mission of the second Airborne Arctic Stratospheric Expedition (AASE-2): (1) Will significant ozone erosion occur within the arctic vortex in the next ten years as chlorine loading in the stratosphere exceeds four parts per billion by volume? (2) Which mechanisms are responsible for the observed ozone erosion poleward of 30 deg N in the winter/spring northern hemisphere reported in satellite observations?

Anderson, James G.↗
NASA NTRS1994

Arctic chlorine monoxide observations during spring 1993 over Thule, Greenland, and implications for ozone depletion

We have determined the vertical distribution of chlorine monoxide (ClO), from measurements of pressure-broadened molecular-emission spectra made over Thule, Greenland, during the 1993 Arctic spring. The measurements show a weak lower stratospheric layer of chlorine monoxide inside the vortex in late February, which was, however, significantly greater in mixing ratio than that seen in observations we made in the spring of 1992. ClO was also observed in much smaller quantities in early to mid-March 1993 when Thule was outside the vortex. The amount of ClO within the vortex was severely reduced by the time it returned over Thule in late March. This reduction occurred several weeks earlier relative to the winter solstice than the decline of ClO inside the Antarctic vortex in 1993. The enhanced Arctic lower stratospheric layer seen in late February 1993 at a nearly equivalent photochemical period, and beyond. We have calculated daily ozone loss rates, due primarily to the dimer chlorine catalytic cycle, from both sets of measurements. The vertical integral of the Arctic daily percentage ozone loss when the largest ClO levels were present, at the end of February, is found to be approximately one quarter of that in the Antarctic at a photochemical period only 1 week later. The relative weakness of daily ozone depletion, combined with the early disappearance of ClO in the Arctic, suggests that hemispheric dilution by ozone-poor air from within the Arctic vortex is unlikely to be sufficient to explain the historically extreme loss of midlatitude northern hemisphere ozone which began in 1992 and persisted throughout 1993.

Shindell, D. T.↗
NASA NTRS1993

Recombination of cluster ions

Some of our recent work on molecular band emissions from recombination of molecular dimer ions (N4(+) and CO(+) CO) is discussed. Much of the experimental work was done by Y. S. Cao; the results on N4(+) recombination have been published. A brief progress report is given on our ongoing measurements of neutral products of recombination using the flowing-afterglow Langmuir-probe technique in conjunction with laser-induced fluorescence.

Johnsen, Rainer↗