A three-dimensional transient neutronics routine for the TRAC-PF1 reactor thermal hydraulic computer code (open access)

A three-dimensional transient neutronics routine for the TRAC-PF1 reactor thermal hydraulic computer code

No present light water reactor accident analysis code employs both high state of the art neutronics and thermal-hydraulics computational algorithms. Adding a modern three-dimensional neutron kinetics model to the present TRAC-PFI/MOD2 code would create a fully up to date pressurized water reactor accident evaluation code. After reviewing several options, it was decided that the Nodal Expansion Method would best provide the basis for this multidimensional transient neutronic analysis capability. Steady-state and transient versions of the Nodal Expansion Method were coded in both three-dimensional Cartesian and cylindrical geometries. In stand-alone form this method of solving the few group neutron diffusion equations was shown to yield efficient and accurate results for a variety of steady-state and transient benchmark problems. The Nodal Expansion Method was then incorporated into TRAC-PFl/MOD2. The combined NEM/TRAC code results agreed well with the EPRI-ARROTTA core-only transient analysis code when modelling a severe PWR control rod ejection accident.
Date: May 1, 1990
Creator: Bandini, B.R.
System: The UNT Digital Library
Bond and Low Cycle Fatigue Behavior of Thermoset Composite Reinforcing for the Concrete Industry (open access)

Bond and Low Cycle Fatigue Behavior of Thermoset Composite Reinforcing for the Concrete Industry

This thesis encompasses two separate research projects. The first project, described in Chapter 2 was a project investigating the fatigue behavior of thermoset Fiber Composite (FC) sandwich wall ties. The second research project detailed in this thesis was a project studying the bond and tensile properties of FC rod and FC fibers.
Date: September 21, 1990
Creator: Barnes, Bruce
System: The UNT Digital Library
Stability Constants Important to the Understanding of Plutonium in Environmental Waters, Hydroxy and Carbonate Complexation of Puo{Sub 2}{Sup +} (open access)

Stability Constants Important to the Understanding of Plutonium in Environmental Waters, Hydroxy and Carbonate Complexation of Puo{Sub 2}{Sup +}

The formation constants for the reactions PuO{sub 2}{sup +} + H{sub 2}O = PuO{sub 2}(OH) + H{sup +} and PuO{sub 2}{sup +} + CO{sub 3}{sup 2} = PuO{sub 2}(CO{sub 3}){sup {minus}} were determined in aqueous sodium perchlorate solutions by laser-induced photoacoustic spectroscopy. The molar absorptivity of the PuO{sub 2}{sup +} band at 569 nm decreased with increasing hydroxide concentration. Similarly, spectral changes occurred between 540 and 580 nm as the carbonate concentration was increased. The absorption data were analyzed by the non-linear least-squares program SQUAD to yield complexation constants. Using the specific ion interaction theory, both complexation constants were extrapolated to zero ionic strength. These thermodynamic complexation constants were combined with the oxidation-reduction potentials of Pu to obtain Eh versus pH diagrams. 120 refs., 35 figs., 12 tabs.
Date: April 20, 1990
Creator: Bennett, D. A.
System: The UNT Digital Library
Strangeonium spectroscopy at 11 GeV/c and Cherenkov Ring Imaging at the SLD (open access)

Strangeonium spectroscopy at 11 GeV/c and Cherenkov Ring Imaging at the SLD

This thesis is divided into two sections, which describe portions of the data acquisition system and online software for the Cherenkov Ring Imaging Detector (CRID) for the SLD, and analyses of several low cross section strangeonium channels in data from the LASS spectrometer. The CRID section includes a description of the data acquisition system, determination of the preamplifier gain, and development of an online pulse finding algorithm based on deconvolution. Deconvolution uses knowledge of the preamplifier impulse response to aid in pulse finding. The algorithm is fast and shows good single pulse resolution and excellent double pulse resolution in preliminary tests. The strangeonium analyses are based on data from a 4.1 event/nanobarn exposure of the LASS spectrometer in K{sup {minus}}p interactions at 11 GeV/c, and include studies of {Lambda}{eta}{pi}{sup {plus}}{pi}{sup {minus}}, {Lambda}{Kappa}*{Kappa}*, and {Lambda}{phi}{phi}.
Date: July 1990
Creator: Bienz, Timothy Lawrence
System: The UNT Digital Library
Bacterially induced precipitation of CaCO{sub 3}: An example from studies of cyanobacterial mats. Final report (open access)

Bacterially induced precipitation of CaCO{sub 3}: An example from studies of cyanobacterial mats. Final report

Bacteria induce the precipitation of calcium carbonate in the laboratory and in nature by altering their chemical environment. Geologists are recognizing the possibility that bacterially induced precipitates may form significant mineral deposits, unfortunately, there are currently no sound criteria by which they can be recognized in recent sediments, or in the rock record. Cultures of aerobic and facultative bacteria from cyanobacterial mats on Andros Island, Bahamas, and Baffin Bay, Texas, induced the precipitation of calcium carbonate under controlled conditions. Crusts, the largest features formed, are composed of 5--200{mu}m diameter bundles which are, in turn, composed of numerous individual crystals. The smallest observed features are 0.1--0.4{mu}m spheres and rods which comprise some individual crystals and crystal bundles. Crystal bundles resembling rhombohedra, tetragonal disphenoids, tetragonal dipyramids, and calcite dumbbells appear to be uniquely bacterial in origin, and they have all been observed in recent sediments. Swollen rods, discs, curved dumbbells, and 50--200{mu}m optically continuous crystals resembling brushes may be uniquely bacterial in origin, however, they have not been reported by other laboratories nor observed in natural settings. Presence of any of these forms in recent sediments should be taken as strong evidence for bacterial influence. Spheres and aragonite dumbbells have also been …
Date: April 30, 1990
Creator: Chafetz, H. S.
System: The UNT Digital Library
Studies of DNA supercoiling in vivo and in vitro (open access)

Studies of DNA supercoiling in vivo and in vitro

This thesis describes a number of diverse experiments whose common theme is to elaborate some aspect of DNA supercoiling. The torsion elastic constant of DNA is measure as a function of superhelix density using the technique of picosecond Time Resolved Fluorescence Polarization Anisotropy (FPA) of intercalated ethidium bromide. The results agree with theories which predict that the anisotropy decay should vary with the square root of the relative viscosity. This experiment furthermore demonstrates a sensitivity of FPA to a change in torsion elastic constant of less than 10%. A number of covalently closed DNA samples, ranging in superhelix density from = {minus}0.123 to {plus}0.042, are then examined. A novel method for measuring changes in local supercoiling on a large PNA molecule which is sensitive to changes in supercoiling of regions of chromosomal DNA as short as 1 kilobase in length is presented. Study of chromosomal supercoiling regulating anaerobic gene expression in the facultative photosynthetic bacterium, Rhodobacter capsulatus showed that no stable change in chromosomal supercoiling upon a shift from aerobic respiratory growth to anaerobic photosynthetic conditions. Studies to detect transient changes in DNA supercoiling indicate that DNA downstream from heavily transcribed genes for the photosynthetic reaction center are relaxed or …
Date: October 1, 1990
Creator: Cook, D. N.
System: The UNT Digital Library
A Fully Coupled Monte Carlo/Discrete Ordinates Solution to the Neutron Transport Equation. Final Report (open access)

A Fully Coupled Monte Carlo/Discrete Ordinates Solution to the Neutron Transport Equation. Final Report

The neutron transport equation is solved by a hybrid method that iteratively couples regions where deterministic (S{sub N}) and stochastic (Monte Carlo) methods are applied. Unlike previous hybrid methods, the Monte Carlo and S{sub N} regions are fully coupled in the sense that no assumption is made about geometrical separation or decoupling. The hybrid method provides a new means of solving problems involving both optically thick and optically thin regions that neither Monte Carlo nor S{sub N} is well suited for by themselves. The fully coupled Monte Carlo/S{sub N} technique consists of defining spatial and/or energy regions of a problem in which either a Monte Carlo calculation or an S{sub N} calculation is to be performed. The Monte Carlo region may comprise the entire spatial region for selected energy groups, or may consist of a rectangular area that is either completely or partially embedded in an arbitrary S{sub N} region. The Monte Carlo and S{sub N} regions are then connected through the common angular boundary fluxes, which are determined iteratively using the response matrix technique, and volumetric sources. The hybrid method has been implemented in the S{sub N} code TWODANT by adding special-purpose Monte Carlo subroutines to calculate the response …
Date: December 31, 1990
Creator: Filippone, W. L. & Baker, R. S.
System: The UNT Digital Library
Observation by flow sup 1 H NMR and dimerization kinetics and products of reactive ortho-quinodimethanes and benzocyclobutadiene (open access)

Observation by flow sup 1 H NMR and dimerization kinetics and products of reactive ortho-quinodimethanes and benzocyclobutadiene

The reactive o-quinodimethanes, 1,2-dimethylene-1,2-dihydronaphthalene (9) and o-xylylene (1) were observed by flow {sup 1}H NMR spectroscopy at room temperature. The {sup 1}H NMR spectrum of 9 was obtained in the absence of precursor and dimers. However, the {sup 1}H NMR spectrum of the more reactive 1, generated in a similar manner from (o-((trimethylsilyl)methyl)benzyl)trimethylammonium iodide (5.) could be obtained only in the presence of its stable (4 + 2) and (4 + 4) dimers. The dimerization kinetics of 3-methyl- (5{prime}), 3,6-dimethyl- (11), 3-isopropyl- (12), and 3,6-diisoproply-1,2-xylylene (13) in acetonitrile (CH{sub 3}CN) were studied by stopped-flow UV-visible spectroscopy. Fluoride ion induced 1,2-elimination from 2-elimination from 2-trimethylsilylbenzocyclobutenyl-1 mesylate (26) was used to generate the reactive molecule benzocyclobutadiene (1{prime}) in CD{sub 3}CN, which was observed by flow {sup 1}H NMR spectroscopy at room temperature. The {sup 1}H NMR spectrum (in CD{sub 3}CN) of 1,2-dimethylene-1,2-dihydrothiophene (1{double prime}), obtained by fluoride ion induced 1,4-elimination from 3-(trimethylammoniummethyl)-2-(trimethylsilylmethyl)thiophene iodine was observed by flow {sup 1}H NMR spectroscopy at room temperature. The dimerization rate of 1{double prime} in CH{sub 3}CN, generated in the same manner, was measured by UV-visible spectroscopy. 166 refs., 7 figs., 7 tabs.
Date: September 21, 1990
Creator: Fischer, David
System: The UNT Digital Library
A reciprocal space approach for locating symmetry elements in Patterson superposition maps (open access)

A reciprocal space approach for locating symmetry elements in Patterson superposition maps

A method for determining the location and possible existence of symmetry elements in Patterson superposition maps has been developed. A comparison of the original superposition map and a superposition map operated on by the symmetry element gives possible translations to the location of the symmetry element. A reciprocal space approach using structure factor-like quantities obtained from the Fourier transform of the superposition function is then used to determine the best'' location of the symmetry element. Constraints based upon the space group requirements are also used as a check on the locations. The locations of the symmetry elements are used to modify the Fourier transform coefficients of the superposition function to give an approximation of the structure factors, which are then refined using the EG relation. The analysis of several compounds using this method is presented. Reciprocal space techniques for locating multiple images in the superposition function are also presented, along with methods to remove the effect of multiple images in the Fourier transform coefficients of the superposition map. In addition, crystallographic studies of the extended chain structure of (NHC{sub 5}H{sub 5})SbI{sub 4} and of the twinning method of the orthorhombic form of the high-{Tc} superconductor YBa{sub 2}Cu{sub 3}O{sub 7-x} are …
Date: September 21, 1990
Creator: Hendrixson, Ton
System: The UNT Digital Library
Diffusion of trichloroethylene through the threaded joints of PVC (polyvinylchloride) pipe (open access)

Diffusion of trichloroethylene through the threaded joints of PVC (polyvinylchloride) pipe

The data engineers and scientists use to determine if the groundwater supply is contaminated are derived from analysis of samples taken largely from monitoring wells. For these data to be reliable several factors must be considered. One factor is the integrity of the monitoring well. In this project, emphasis has been placed on the potential impact on water quality caused by diffusion across the threaded joints of PVC pipe. In this study, the diffusion of trichloroethylene across several common types of threaded joints (i.e., square flush, modified ACME, modified ACME stub, and ACME) has been measured. Samples were obtained from the water inside the pipe sections and analyzed for trichloroethylene by gas chromatography. Breakthrough occurs within days of the samples being placed in the baths. The softened PVC joints of the pipes in the pure trichloroethylene split before the first sample interval of 1.5 weeks. The data show great variability in casting joints from the same manufacturer, and indicate a need for increased precision in the manufacturing of the PVC pipe joints. A one-dimensional diffusion model is used to determine an equivalent gap size through which the diffusion occurs. Flow rates through the threaded joints are calculated by using the …
Date: December 1, 1990
Creator: Jerome, Karen M.
System: The UNT Digital Library
Kinetics and mechanisms of the reactions of alkyl radicals with oxygen and with complexes of Co(III), Ru(III), and Ni(III) (open access)

Kinetics and mechanisms of the reactions of alkyl radicals with oxygen and with complexes of Co(III), Ru(III), and Ni(III)

The kinetics of the reactions of C{sub 2}H{sub 5} radical with Co(NH{sub 3}){sub 5}X{sup 2+}, Ru(NH{sub 3}){sub 5}X{sup 2+}, and Co(dmgH){sub 2} (X) (Y) (X = Br, Cl, N{sub 3}, SCN; Y = H{sub 2}O, CH{sub 3}CN) complexes were studied using laser flash photolysis of ethylcobalt complexes. The kinetics were obtained by the kinetic probe method. Some relative rate constants were also determined by a competition method based on ethyl halide product ratios. The kinetics of colligation reactions of a series of alkyl radicals with {beta}-Ni(cyclam){sup 2+} were studied using flaser flash photolysis of alkylcobalt complexes. Again, the kinetics were obtained by employing the kinetic probe competition method. The kinetics of the unimolecular homolysis of a series of RNi(cyclam)H{sub 2}O{sup 2+} were studied. Activation parameters were obtained for the unimolecular homolysis of C{sub 2}H{sub 5}Ni(cyclam)H{sub 2}O{sup 2+}. Kinetic and thermodynamic data obtained from these reactions were compared with those for the {sigma}-bonded organometallic complexes. The kinetics of the unimolecular homolysis of a series of RNi(cyclam)H{sub 2}O{sup 2+} complexes were studied by monitoring the formation of the oxygen insertion product RO{sub 2}Ni(cyclam)H{sub 2}O{sup 2+}. The higher rate constants for the reactions of alkyl radicals with oxygen in solution, as compared with …
Date: October 8, 1990
Creator: Kelley, Douglas
System: The UNT Digital Library
Nonphotochemical Hole Burning and Dispersive Kinetics in Amorphous Solids (open access)

Nonphotochemical Hole Burning and Dispersive Kinetics in Amorphous Solids

Results covering burn intensities in the nW to {mu}W/cm{sup 2} range, of dispersive hole growth kinetics are reported for Oxazine 720 in glycerol glasses and polyvinyl alcohol polymer films and their deuterated analogues. A theoretical model which employs a distribution function for the hole burning rate constant based upon a Gaussian distribution for the tunnel parameter is shown to accurately describe the kinetic data. This model incorporates the linear electron-phonon coupling. A method for calculating the nonphotochemical quantum yield is presented which utilizes the Gaussian distribution of tunnel parameters. The quantum yield calculation can be extended to determine a quantum yield as a function of hole depth. The effect of spontaneous hole filling is shown to be insignificant over the burn intensity range studied. Average relaxation rates for hole burning are {approximately}8 orders of magnitude greater than for hole filling. The dispersive kinetics of hole burning are observed to be independent over the temperature range of these experiments, 1.6 to 7.0 K. 6 refs., 20 figs., 1 tab.
Date: September 21, 1990
Creator: Kenney, M. J.
System: The UNT Digital Library
Optical properties and electronic structures of d- and f-electron metals and alloys, Ag-In, Ni-Cu, AuGa sub 2 , PtGa sub 2 ,. beta. prime -NiAl,. beta. prime -CoAl, CeSn sub 3 , and LaSn sub 3 (open access)

Optical properties and electronic structures of d- and f-electron metals and alloys, Ag-In, Ni-Cu, AuGa sub 2 , PtGa sub 2 ,. beta. prime -NiAl,. beta. prime -CoAl, CeSn sub 3 , and LaSn sub 3

Optical properties and electronic structures of disordered Ag{sub 1- x}In{sub x}(x = 0.0, 0.04, 0.08, 0.12) and Ni{sub 1-x}Cu{sub x} (x = 0.0, 0.1, 0.3, 0.4) alloys and ordered AuGa{sub 2}, PtGa{sub 2}, {beta}{prime}-NiAl, {beta}{prime}-CoAl, CeSn{sub 3}, and LaSn{sub 3} have been studied. The complex dielectric functions have been determined for Ag{sub 1-x}In{sub x}, Ni{sub 1-x}Cu{sub x}, AuGa{sub 2}, and PtGa{sub 2} in the 1.2--5.5 eV region and for CeSn{sub 3} and LaSn{sub 3} in the 1.5--4.5 eV region using spectroscopic ellipsometry. Self-consistent relativistic band calculations using the linearized-augmented-plane-wave method have been performed for AuGa{sub 2}, PtGa{sub 2}, {beta}{prime}-NiAl, {beta}{prime}-CoAl, CeSn{sub 3}, and LaSn{sub 3} to interpret the experimental optical spectra.
Date: October 17, 1990
Creator: Kim, Kwang Joo
System: The UNT Digital Library
Measurement of the Z-Boson Branching Fraction Into Hadrons Containing Bottom Quarks (open access)

Measurement of the Z-Boson Branching Fraction Into Hadrons Containing Bottom Quarks

We use the Mark II detector to study Z decays into bottom quark-anti-quark pairs, leading to the production of bottom hadrons. The Z bosons are formed in e{sup +}e{sup {minus}} annihilation at the SLC at center-of-mass energies between 89 and 93 GeV. We identify events containing semileptonic decays of bottom hadrons by detecting isolated leptons, i.e leptons with high transverse momenta relative to the nearest hadronic jet. Using isolated electrons and muons, we measure the B-hadron semileptonic branching ratio times the fraction of hadronic Z decays which contain bottom hadrons, B(B {yields} X{ell}{nu}){center dot}{Gamma}(Z {yields} b{bar b})/{Gamma}(Z {yields} had) = 0.025 {sub {minus}0.009}{sup +0.100} {plus minus} 0.005, where we have listed the statistical errors followed by the systematic error. Assuming B(B {yields} X(ell){nu}) = 11% {plus minus} 1%, we measure {Gamma}(Z {yields} b{bar b})/{Gamma}(Z {yields} had) = 0.23 {sub {minus}0.09}{sup +0.11}, in good agreement with the standard-model prediction of 0.22. We find {Gamma}(Z {yields} b{bar b}) = 0.40 {sub {minus}0.16}{sup +0.19} GeV. 83 refs., 34 figs., 19 tabs.
Date: September 1990
Creator: Kral, J. Frederic
System: The UNT Digital Library
Neutral technicolor pseudo Goldstone bosons production and QCD (quantum chromodynamics) background at the SSC (Superconducting Super Collider) (open access)

Neutral technicolor pseudo Goldstone bosons production and QCD (quantum chromodynamics) background at the SSC (Superconducting Super Collider)

The production of the neutral technicolor pseudo Goldstone bosons, P{sup 0}{prime}and P{sub 8}{sup 0}{prime}, at large transverse momentum in pp collisions, pp {yields} g(q)P{sup 0}{prime} (P{sub 8}{sup 0}{prime})X has been investigated in reactions at a high energy collider such as the SSC. The major two-body and three-body decay modes in tree diagrams are investigated in detail. The t{bar t} decay channel would dominate both the decays of P{sup 0}{prime} and P{sub 8}{sup 0}{prime} if it is allowed. Otherwise, gg and 3g will be the dominant decay modes unless the mass of the P{sup 0}{prime} and P{sub 8}{sup 0}{prime} are below 40 GeV, where b{bar b} becomes dominant. According to the QCD backgrounds, which we have also investigated in detail in this work, the signal for t{bar t} is much larger than the background and will be the ideal signal for detecting these bosons. However, in the absence of the t{bar t} channel, the {tau}{bar {tau}} mode can be used to identify P{sup 0}{prime} up to m{sub P} = 300 GeV in the transverse momentum range P{sub {perpendicular}} {approx lt} 100 GeV. Similarly, the b{bar b} decay mode can serve us a signal to identify P{sub 8}{sup 0}{prime} up to m{sub …
Date: September 21, 1990
Creator: Kuo, Wang-Chuang
System: The UNT Digital Library
The interactions of water and perfluorodiethyl ether on Ru(100) (open access)

The interactions of water and perfluorodiethyl ether on Ru(100)

We have studied the interactions of water and perfluorodiethyl ether on Ru(100) in order to model the effects of surface structure and humidity on the bonding and decomposition of perfluoroalkyl ether lubricants with metal surfaces. In order to understand the interactions on Ru(100), we have first investigated the interactions of each of these adsorbates alone on the clean surface. The interactions of water with Ru(100) have been studied using both thermal desorption spectroscopy (TDS) and electron energy loss spectroscopy (EELS). From these studies we conclude that a small amount of water dissociates on this surface (5--10% of a monolayer), but water is adsorbed in a predominantly molecular form on this surface with an increasing degree of hydrogen-bonding with increasing coverage. The effects of hydrogen and oxygen coadsorption on the interactions of water with this surface have also been studied using TDS. Finally, the interactions of coadsorbed water and perfluorodiethyl ether on Ru(100) have been investigated using TDS.
Date: September 21, 1990
Creator: Leavitt, Pam
System: The UNT Digital Library
Magnetic and thermal properties of high Tc superconductors (open access)

Magnetic and thermal properties of high Tc superconductors

Measurements of the normal state magnetic susceptibility {chi}(T) of YBa{sub 2}Cu{sub 3}O{sub 7}, Bi{sub 1.8}Pb{sub 0.2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}}, and Bi{sub 2{minus}x}Pb{sub x}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10+{delta}} (x = 0.2 and 0.25) were carried out. All {chi}(T) data show negative curvature below {approximately}2{Tc}. The data for YBa{sub 2}Cu{sub 3}O{sub 7} are in excellent agreement with a new calculation of the superconducting fluctuation diamagnetism. From the analysis, we infer s-wave pairing and microscopic parameters are obtained. For {chi}(T) of YBa{sub 2}Cu{sub 3}O{sub 7}, part of the negative curvature is inferred to arise from the normal state background. We find a strong temperature dependent anisotropy {delta}{chi} {equivalent to} {chi}{sub c} {minus} {chi}{sub ab} and estimate the normal state spin contributions to {chi}(T). The heat capacity C(T) of YBa{sub 2}Cu{sub 3}O{sub 7} is reported for 0.4 K < T < 400 K in zero and 70 kG magnetic fields. In addition to the feature associated with the onset of the superconductivity at {Tc}, two anomalies in C(T) were observed near 74 K and 330 K, with another possible anomaly near 102 K; the temperatures at which they occur correlate with anomalies in {chi}(T) and ultransonic measurements. The occurrence of the anomaly at {approx …
Date: September 21, 1990
Creator: Lee, Wonchoon
System: The UNT Digital Library
Transverse liquid fuel jet breakup, burning, and ignition (open access)

Transverse liquid fuel jet breakup, burning, and ignition

An analytical/numerical study of the breakup, burning, and ignition of liquid fuels injected transversely into a hot air stream is conducted. The non-reacting liquid jet breakup location is determined by the local sonic point criterion first proposed by Schetz, et al. (1980). Two models, one employing analysis of an elliptical jet cross-section and the other employing a two-dimensional blunt body to represent the transverse jet, have been used for sonic point calculations. An auxiliary criterion based on surface tension stability is used as a separate means of determining the breakup location. For the reacting liquid jet problem, a diffusion flame supported by a one-step chemical reaction within the gaseous boundary layer is solved along the ellipse surface in subsonic crossflow. Typical flame structures and concentration profiles have been calculated for various locations along the jet cross-section as a function of upstream Mach numbers. The integrated reaction rate along the jet cross-section is used to predict ignition position, which is found to be situated near the stagnation point. While a multi-step reaction is needed to represent the ignition process more accurately, the present calculation does yield reasonable predictions concerning ignition along a curved surface.
Date: December 31, 1990
Creator: Li, H.
System: The UNT Digital Library
Application of Ultrasonic Guided Waves to the Characterization of Texture in Metal Sheets of Cubic and Hexagonal Crystallites (open access)

Application of Ultrasonic Guided Waves to the Characterization of Texture in Metal Sheets of Cubic and Hexagonal Crystallites

Ultrasonic techniques have recently been applied to the texture characterization in polycrystalline aggregates of hexagonal crystals. The basis of this application lies in the relations between the elastic constants {bar C}{sub ij} of the aggregates, which can be inferred from ultrasonic wave velocity measurements, and the orientation distribution coefficients. This communication present such relations for aggregates which possess orthotopic material symmetry and hexagonal crystal symmetry for Voigt, Reuss, and Hill averaging methods in a unified and concise representation.
Date: October 8, 1990
Creator: Li, Yan
System: The UNT Digital Library
High-resolution angle-resolved photoemission studies of high Tc superconductor Bi sub 2 Sr sub 2 CaCu sub 2 O sub 8 (open access)

High-resolution angle-resolved photoemission studies of high Tc superconductor Bi sub 2 Sr sub 2 CaCu sub 2 O sub 8

An angle-resolved photoemission study of the normal and superconducting states in Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} was performed. Measurements in the normal state show bands dispersing through the Fermi level from at least 350 meV below E{sub F}. The Fermi level crossings are consistant with local-density band calculation, including a point calculated to be of Bi-O character. Additional measurements were made where bands crossed the Fermi level between 100 and 250K, along with measurements on an adjacent Pt foil. The Fermi edges of both materials agree to within the noise. Below the Fermi level, the spectra show correlation effects on the form of an increased effective mass. The shape of the spectra can be explained by a lifetime-broadened photohole and secondary electrons. The effective inverse photohole lifetime is linear in energy. A superconducting gap has been measured at a number of points where there is density at the Fermi level in the normal state. By proper modeling, a gap of 24 meV was obtained for all these points, including points of Cu-O and Bi-O character respectively, according to band calculation. The lack of gap anisotropy in the basal plane suggests that pinning in this material is not d-wave pairing.
Date: September 21, 1990
Creator: Liu, Rong
System: The UNT Digital Library
Quantum Monte Carlo methods and lithium cluster properties (open access)

Quantum Monte Carlo methods and lithium cluster properties

Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) [0.1981], 0.1895(9) [0.1874(4)], 0.1530(34) [0.1599(73)], 0.1664(37) [0.1724(110)], 0.1613(43) [0.1675(110)] Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) [0.0203(12)], 0.0188(10) [0.0220(21)], 0.0247(8) [0.0310(12)], 0.0253(8) [0.0351(8)] Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape …
Date: December 1, 1990
Creator: Owen, R. K.
System: The UNT Digital Library
Novel Regenerated Solvent Extraction Processes for the Recovery of Carboxylic Acids or Ammonia from Aqueous Solutions Part I. Regeneration of Amine-Carboxylic Acid Extracts (open access)

Novel Regenerated Solvent Extraction Processes for the Recovery of Carboxylic Acids or Ammonia from Aqueous Solutions Part I. Regeneration of Amine-Carboxylic Acid Extracts

Two novel regenerated solvent extraction processes are examined. The first process has the potential to reduce the energy costs inherent in the recovery of low-volatility carboxylic acids from dilute aqueous solutions. The second process has the potential for reducing the energy costs required for separate recovery of ammonia and acid gases (e.g. CO{sub 2} and H{sub 2}S) from industrial sour waters. The recovery of carboxylic acids from dilute aqueous solution can be achieved by extraction with tertiary amines. An approach for regeneration and product recovery from such extracts is to back-extract the carboxylic acid with a water-soluble, volatile tertiary amine, such as trimethylamine. The resulting trimethylammonium carboxylate solution can be concentrated and thermally decomposed, yielding the product acid and the volatile amine for recycle. Experimental work was performed with lactic acid, succinic acid, and fumaric acid. Equilibrium data show near-stoichiometric recovery of the carboxylic acids from an organic solution of Alamine 336 into aqueous solutions of trimethylamine. For fumaric and succinic acids, partial evaporation of the aqueous back extract decomposes the carboxylate and yields the acid product in crystalline form. The decomposition of aqueous solutions of trimethylammonium lactates was not carried out to completion, due to the high water solubility …
Date: March 1, 1990
Creator: Poole, L. J. & King, C. J.
System: The UNT Digital Library
Novel Regenerated Solvent Extraction Processes for the Recovery of Carboxylic Acids or Ammonia from Aqueous Solutions Part II. Recovery of Ammonia from Sour Waters (open access)

Novel Regenerated Solvent Extraction Processes for the Recovery of Carboxylic Acids or Ammonia from Aqueous Solutions Part II. Recovery of Ammonia from Sour Waters

Two novel regenerated solvent extraction processes are examined. The first process has the potential to reduce the energy costs inherent in the recovery of low-volatility carboxylic acids from dilute aqueous solutions. The second process has the potential for reducing the energy costs required for separate recovery of ammonia and acid gases (e.g. CO{sub 2} and H{sub 2}S) from industrial sour waters. The recovery of carboxylic acids from dilute aqueous solution can be achieved by extraction with tertiary amines. An approach for regeneration and product recovery from such extracts is to back-extract the carboxylic acid with a water-soluble, volatile tertiary amine, such as trimethylamine. The resulting trimethylammonium carboxylate solution can be concentrated and thermally decomposed, yielding the product acid and the volatile amine for recycle. Experimental work was performed with lactic acid, SUCCiOlC acid, and fumaric acid. Equilibrium data show near-stoichiometric recovery of the carboxylic acids from an organic solution of Alamine 336 into aqueous solutions of trimethylamine. For fumaric and succinic acids, partial evaporation of the aqueous back extract decomposes the carboxylate and yields the acid product in crystalline form. The decomposition of aqueous solutions of trimethylammonium lactates was not carried out to completion, due to the high water solubility …
Date: March 1, 1990
Creator: Poole, L. J. & King, C. J.
System: The UNT Digital Library
Platinum(II) complexes as spectroscopic probes for biomolecules (open access)

Platinum(II) complexes as spectroscopic probes for biomolecules

The use of platinum(II) complexes as tags and probes for biomolecules is indeed advantageous for their reactivities can be selective for certain purposes through an interplay of mild reaction conditions and of the ligands bound to the platinum. The use of {sup 195}Pt NMR as a method of detecting platinum and its interactions with biomolecules was carried out with the simplest model of platinum(II) tagging to proteins. Variable-temperature {sup 195}Pt NMR spectroscopy proved useful in studying the stereodynamics of complex thioethers like methionine. The complex, Pt(trpy)Cl{sup +}, with its chromophore has a greater potential for probing proteins. It is a noninvasive and selective tag for histidine and cysteine residues on the surface of cytochrome c at pH 5. The protein derivatives obtained are separable, and the tags are easily quantitated and differentiated through the metal-to-ligand charge transfer bands which are sensitive to the environment of the tag. Increasing the pH to 7.0 led to the modification by Pt(trpy)Cl{sup +}of Arg 91 in cytochrome c. Further studies with guanidine-containing ligands as models for arginine modification by Pt(trpy)Cl{sup +} showed that guanidine can act as a terminal ligand and as a bridging ligand. Owing to the potential utility of Pt(trpy)L{sup n+} as …
Date: September 21, 1990
Creator: Ratilla, Eva
System: The UNT Digital Library