Excited states in the transitional nucleus 160Yb have been studied using gamma-ray and conversion electron spectroscopy following the beta+/EC decay of 160Lu. Excited states in the nuclei 160Tm and 160Er have been studied following the beta+/EC decay of 160Yb and 160Tm, respectively. The data for the present study were obtained at TRIUMF in Vancouver, Canada at the ISAC-1 facility through radioactive sources moved into the combination of the 8pi gamma-ray spectrometer array and the Pentagonal Array for Conversion Electron Spectroscopy (PACES). Analysis of gamma-ray gated gamma-ray, gamma-ray gated conversion electron and conversion electron gated gamma-ray spectra resulted in the discovery of a new first excited state and the establishment of a level scheme for 160Tm which differs from the one adopted; as well as a test of the rotational characteristics of 160Er with intensity comparisons to both the spin-5 beta-decaying isomer study of by Singh et al. and the spin-parity 1- beta decay study of by Strusny et al. and Bykov et al.

An x-ray fluorescence detection system has been designed by our research group for quantifying the amount of gold nanoparticles presented within the phantom and animals during gold nanoparticle-aided cancer detection and therapy procedures. The primary components of the system consist of a microfocus x-ray source, a Pb beam collimator, and a CdTe photodiode detector. In order to optimize and facilitate future experimental tasks, a Monte Carlo model of the detection system has been created by using the MCNP5 code. Specifically, the model included an x-ray source, a Pb collimator, a CdTe detector, and an acrylic plastic phantom with four cylindrical columns where various materials such as gold nanoparticles, aluminum, etc. can be inserted during the experiments. In this model, 110 kVp x-rays emitted into a 60o cone from the focal spot of the x-ray source were collimated to a circular beam with a diameter of 5 mm. The collimated beam was then delivered to the plastic phantom with and without a gold nanoparticle-containing column. The fluence of scattered and gold fluorescence x-rays from the phantom was scored within the detector's sensitive volume resulting in various photon spectra and compared with the spectra acquired experimentally under the same geometry. The results show that the current Monte Carlo model can produce the results comparable to those from actual experiments and therefore it would serve as a useful tool to optimize and troubleshoot experimental tasks necessary for the development of gold nanoparticle-aided cancer detection and therapy procedures.

This research developed an on-line measurement systemfor determining the amount of fluorochemicals on carpet fibers using energy-dispersive X-ray fluorescence (EDXRF).This system is designed as a complementary tool to an existingchemical burn test certified by the American Association ofTextile Chemists and Colorists (AATCC), which is performed off-line on randomly selected carpet samples and time consuming.This research reviewed XRF principles and determined parameters that affect XRF spectra such as measurement time, measurement number, X-ray tube voltage, X-ray tube current, primary beam filter, and carpet characteristics. For this application, XRF calibrations must be performed for carpets of all styles and types. However, preparing actual carpet calibration samples is expensive. This research introduced a methodology to synthetically generate reference spectra using XRF spectra from standard fluorochemical stock solution samples and from base carpet samples for each carpet type to be tested. Thus, actual, physical standards are not required for each carpet type or style. This study showed that the synthetically generated XRF spectra alone were not always sufficient to guarantee the confidence interval required by the certified AATCC test. Thus, it is recommended that for on-line implementation, burn test results should be used to create a historical data base for each carpet type to reduce margin of error for calibrations generated from the synthetic spectra.

Thesis (M. Phil.)--Hong Kong University of Science and Technology, 2002. / Includes bibliographical references. Also available in electronic version. Access restricted to campus users.

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Remarkably, an astrophysical black hole has only two attributes: its mass and its spin angular momentum. Spin is often associated with the exotic behavior that black holes manifest such as the production of relativistic and energetic jets. In this thesis, we advance one of the two primary methods of measuring black hole spin, namely, the continuum-fitting method by (1) improving the methodology; (2) testing two foundational assumptions; and (3) measuring the spins of two stellar-mass black holes in X-ray binary systems. Methodology: We present an empirical model of Comptonization that self-consistently generates a hard power-law component by upscattering thermal accretion disk photons as they traverse a hot corona. We show that this model enables reliable measurements of spin for far more X-ray spectral data and for more sources than previously thought possible. Testing the foundations: First, by an exhaustive study of the X-ray spectra of LMC X–3, we show that the inner radius of its accretion disk is constant over decades and unaffected by source variability. Identifying this fixed inner radius with the radius of the innermost stable circular orbit in general relativity, our findings establish a firm foundation for the measurement of black hole spin. Secondly, we test the customary assumption that the inclination angles of the black-hole’s spin axis and the binary’s orbital axis are the same; for XTE J1550–564 we show that they are aligned to within \(12^{\circ}\) by modeling the kinematics of the large-scale jets of this microquasar. Measuring spins: We have made the first accurate continuum-fitting spin measurements of the black hole primaries in H1743–322 and XTE J1550–564. For this latter black hole, we have also measured its spin using the other leading method, namely, modeling the broad red wing of the \(Fe K\alpha\) line. As we show, these two independent measurements of spin are in agreement. / Astronomy

This work presents two research efforts, one involving planetary science education research and a second involving the surface composition of Mars. In the former, student beliefs and reasoning difficulties associated with the greenhouse effect were elicited through student interviews and written survey responses from >900 US undergraduate non-science majors. This guided the development of the Greenhouse Effect Concept Inventory (GECI), an educational research tool designed to assess pre- and post-instruction conceptual understanding of the greenhouse effect. Three versions of this multiple-choice instrument were administered to >2,500 undergraduates as part of the development and validation process. In contrast to previous research efforts regarding causes, consequences, and solutions to the enhanced greenhouse effect, the GECI focuses primarily on the physics of energy flow through Earth's atmosphere. The GECI is offered to the science education community as a research tool for assessing instructional strategies on this topic.It was confirmed that the study population subscribes to several previously identified beliefs. These include correct understandings that carbon dioxide is an important greenhouse gas and the greenhouse effect increases planetary surface temperatures. Students also commonly associate the greenhouse effect with increased penetration of sunlight into and trapping of solar energy in the atmosphere. Students intermix concepts associated with the greenhouse effect, global warming, and ozone depletion. Reinforcing the latter concept, a majority believe that the Sun radiates most of its energy as ultraviolet light. Students also describe inaccurate and incomplete trapping models, which include permanent trapping, trapping through reflection, and trapping of gases and pollution. Another reasoning difficulty involves the idea that Earth's surface radiates energy primarily during the nighttime.The second research effort describes the distribution of chlorine on Mars measured by the Mars Odyssey Gamma Ray Spectrometer (GRS). The distribution of chlorine is heterogeneous across the surface, with a concentration of high chlorine centered over the Medusa Fossae Formation. The distribution of chlorine correlates positively with hydrogen and negatively with silicon and thermal inertia. Four mechanisms (aeolian, volcanic, aqueous, and hydrothermal) are discussed as possible factors influencing the distribution of chlorine measured within the upper few tens of centimeters of the surface.

Water is a complex liquid with many unusual properties. Our understanding of its physical, chemical and biological properties is greatly advanced after a century of dedicated research but there are still many unresolved questions. If answered, they could have important long-term consequences for practical applications ranging from drug design to water purification. This thesis presents results on the structure, dynamics and thermodynamics of liquid water. The focus is on theoretical simulations applied to interpret experimental data from mainly x-ray and neutron scattering and spectroscopy techniques. The structural sensitivity of x-ray and neutron diffraction is investigated using reverse Monte Carlo simulations and information on the pair-correlation functions of water is derived. A new method for structure modeling of computationally demanding data sets is presented and used to resolve an inconsistency between experimental extended x-ray absorption fine-structure and diffraction data regarding oxygen-oxygen pair-correlations. Small-angle x-ray scattering data are modeled using large-scale classical molecular dynamics simulations, and the observed enhanced scattering at supercooled temperatures is connected to the presence of a Widom line emanating from a liquid-liquid critical point in the deeply supercooled high pressure regime. An investigation of inherent structures reveals an underlying structural bimodality in the simulations connected to disordered high-density and ordered low-density molecules, providing a clearer interpretation of experimental small-angle scattering data. Dynamical anomalies in supercooled water observed in inelastic neutron scattering experiments, manifested by low-frequency collective excitations resembling a boson peak, are investigated and found to be connected to the thermodynamically defined Widom line. Finally, x-ray absorption spectra are calculated for simulated water structures using density functional theory. An approximation of intra-molecular zero-point vibrational effects is found to significantly improve the relative spectral intensities but a structural investigation indicates that the classical simulations underestimate the amount of broken hydrogen bonds. / Vatten är en komplex vätska med flera ovanliga egenskaper. Vår förståelse av dess fysiska, kemiska och biologiska egenskaper har utvecklats mycket sedan systematiska vetenskapliga studier började genomföras för mer än ett sekel sedan, men många viktiga frågor är fortfarande obesvarade. En ökad förståelse skulle på sikt kunna leda till framsteg inom viktiga områden så som medicinutveckling och vattenrening. Denna avhandling presenterar resultat kring vattnets struktur, dynamik och termodynamik. Fokusen ligger på teoretiska simuleringar som använts för att tolka experimentella data från huvudsakligen röntgen- och neutronspridning samt spektroskopier. Den strukturella känsligheten i röntgen- och neutrondiffraktionsdata undersöks via reverse Monte Carlo metoden och information om de partiella parkorrelationsfunktionerna erhålls. En ny metod för strukturmodellering av beräkningsintensiva data presenteras och används för att lösa en motsägelse mellan experimentell diffraktion och EXAFS angående syre- syre parkorrelationsfunktionen. Data från röntgensmåvinkelspridning modelleras med storskaliga klassiska molekyldynamiksimuleringar, och den observerade förhöjda småvinkelspridningen vid underkylda temperaturer kopplas till existensen av en Widomlinje härrörande från en vätske- vätske kritisk punkt i det djupt underkylda området vid höga tryck. En undersökning av inherenta strukturer i simuleringarna påvisar en underliggande strukturell bimodalitet mellan molekyler i oordnade högdensitetsregioner respektive ordnade lågdensitetsregioner, vilket ger en tydligare tolkning av den experimentella småvinkelspridningen. Dynamiska anomalier i underkylt vatten som har observerats i inelastisk neutronspridning, speciellt förekomsten av lågfrekventa excitationer som liknar en bosontopp, undersöks och kopplas till den termodynamiskt definierade Widomlinjen. Slutligen presenteras densitetsfunktionalberäkningar av röntgenabsorptionsspektra för simulerade vattenstrukturer. En approximation av intramolekylära nollpunktsvibrationseffekter förbättrar relativa intensiteteri spektrumen avsevärt, men en strukturanalys visar att klassiska simuleringar av vatten underskattar andelen brutna vätebindningar. / At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 6: Submitted. Paper 7: Submitted. Paper 8: Manuscript. Paper 9: Submitted.

No description available.

Nowadays, material, energy and information technologies are three pillar industries. The materials that have close relation with our life have also been the foundation for the development of energy and information technologies. As the new member of the material family, functional molecular materials have become increasingly important for many applications, for which the design and characterization by the theoretical modeling have played the vital role. In this thesis, three different categories of functional molecular materials, the endohedral fullerenes, the fullerene derivatives and the self-assembled monolayers (SAMs), have been studied by means of first principles methods. The non-metal endohedral fullerene N@C60 is a special endohedral fullerene that is believed to be relevant to the construction of future quantum computer. The energy landscape inside the N@C60 has been carefully explored by density functional theory (DFT) calculations. The most energy favorable potential energysurfaces (PESs) for the N atom to move within the cavity have been identified. The effect of the charging on the PESs has also been examined. It is found that the inclusion of dispersion force is essential in determining the equilibriumstructure of N@C60. Furthermore, the performance of several commonly useddensity functionals with or without dispersion correction has been verified for ten different endohedral fullerenes A@C60 with the atom A being either reactive nonmetal or nobel gases elements. It shows that the inclusion of the dispersion forcedoes provide better description for the binding energy (BE), however, none ofthem could correctly describe the energy landscape inside all the ten endohedral fullerenes exclusively. It thus calls for the further improvement of current density functionals for weak interacting systems. Soft X-ray spectroscopy is a powerful tool for studying the chemical and electronic structures of functional molecular materials. Theoretical calculations have been proven to be extremely useful for providing correct assignments for spectraof large systems. In this thesis, we have performed first principles simulations forthe near-edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of fullerene derivatives and aminothiolates SAMs. Our calculatedspectra can accurately reproduce experimental results available for all the systemsunder investigations, and identify the species or structures that are responsible for those unexpected spectral features observed in experiments. We have suggested a modified building block (MBB) approach that allows to calculate NEXAFS spectraof a large number of fullerene derivatives with very small computational cost, and resolved the long standing puzzle around the experimental XPS and NEXAFS spectra of SAMs with aminothiolates. / <p>QC 20120523</p>