Alpha-decay for heavy nuclei in the ground and isomeric states

The alpha-decay half-lives of nuclei in the ground states and Isomeric states have been calculated within the WKB approximation and Royer's formulas. The barrier in the quasimolecular shape path is determined within a generalized liquid drop model (GLDM). in which the centrifugal potential energy has been introduced to study the unfavored a-decay The agreement between the calculated results and experimental data indicates the reliability of studying alpha-decay of isomeric states with the generalized liquid drop model We find that their is no significant difference of preformation probability between Isomeric states and the corresponding ground states generally in favored alpha-decay Additionally. we extended Royer's formulas by taking account of the role of centrifugal harrier to study the unfavored alpha-decay, and some predicts oil the a decay half-lives of Isomers are made Finally. the effects of angular momontum transfer and Q(alpha) on alpha-decay half-life have been discussed Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved

Potential Landscape and Flux Framework of Nonequilibrium Networks: Robustness, Dissipation, and Coherence of Biochemical Oscillations

We established a theoretical framework for studying nonequilibrium networks with two distinct natures essential for characterizing the global probabilistic dynamics: the underlying potential landscape and the corresponding curl flux. We applied the idea to a biochemical oscillation network and found that the underlying potential landscape for the oscillation limit cycle has a distinct closed ring valley (Mexican hat-like) shape when the fluctuations are small. This global landscape structure leads to attractions of the system to the ring valley.

Surface potential images of polycrystalline organic semiconductors obtained by Kelvin probe force microscopy

P-type copper phthalocyanine (CuPc) and n-type hexadecafluorophthalocyanina-tocopper (F16CuPc) polycrystalline films were investigated by Kelvin probe force microscopy (KPFM). Topographic and corresponding surface potential images are obtained simultaneously. Surface potential images are related with the local work function of crystalline facets and potential barriers at the grain boundaries (GBs) in organic semiconductors. Based on the spatial distribution of surface potential at GBs, donor- and acceptor-like trapping states in the grain boundaries (GBs) of p-CuPc and n-F16CuPc films are confirmed respectively.

Quantifying intrinsic specificity: A potential complement to affinity in drug screening

We report here the investigation of a novel description of specificity in protein-ligand binding based on energy landscape theory. We define a new term, intrinsic specificity ratio (ISR), which describes the level of discrimination in binding free energies of the native basin for a protein-ligand complex from the weaker binding states of the same ligand. We discuss the relationship between the intrinsic specificity we defined here and the conventional definition of specificity. In a docking study of molecules with the enzyme COX-2, we demonstrate a statistical correspondence between ISR value and geometrical shapes of the small molecules binding to COX-2. We further observe that the known selective (nonselective) inhibitors of COX-2 have higher (lower) ISR values. We suggest that intrinsic specificity ratio may be a useful new criterion and a complement to affinity in drug screening and in searching for potential drug lead compounds.

Potential energy landscape and robustness of a gene regulatory network: Toggle switch

Finding a multidimensional potential landscape is the key for addressing important global issues, such as the robustness of cellular networks. We have uncovered the underlying potential energy landscape of a simple gene regulatory network: a toggle switch. This was realized by explicitly constructing the steady state probability of the gene switch in the protein concentration space in the presence of the intrinsic statistical fluctuations due to the small number of proteins in the cell. We explored the global phase space for the system. We found that the protein synthesis rate and the unbinding rate of proteins to the gene were small relative to the protein degradation rate; the gene switch is monostable with only one stable basin of attraction. When both the protein synthesis rate and the unbinding rate of proteins to the gene are large compared with the protein degradation rate, two global basins of attraction emerge for a toggle switch. These basins correspond to the biologically stable functional states. The potential energy barrier between the two basins determines the time scale of conversion from one to the other. We found as the protein synthesis rate and protein unbinding rate to the gene relative to the protein degradation rate became larger, the potential energy barrier became larger. This also corresponded to systems with less noise or the fluctuations on the protein numbers.

IN-SITU SCANNING-TUNNELING-MICROSCOPY IMAGE OF A HIGHLY ORIENTED PYROLYTIC-GRAPHITE ELECTRODE MODIFIED WITH POTASSIUM BIS(11-MOLYBDOSILICATO) DYSPROSATE(III) IN SODIUM-SULFATE SOLUTION

The variation in molecule adsorption mode on pretreated highly oriented pyrolytic graphite electrodes, modified with the title complex K10H3[Dy(SiMo11O39)(2)] by cyclic voltammetry in the title complex solution, was observed in situ by electrochemical scanning tunnelling microscopy (ECSTM) with molecular resolution in sodium sulphate solution. According to the ECSTM images and the known molecular structure we conclude that the adsorption mode of the title complex modified electrode changed during potential cycling from ''vertical'' to ''inclined'' and then ''horizontal'' or ''flat'' mode, i.e. the title complex adsorbed on the surface of electrode by one ligand of the complex at first, then began to incline and was finally adsorbed by two ligands of the complex. This result indicates that the adsorption mode on the modified electrode surface changed during potential cycling in the sulphate solution and a much more stable molecular layer was formed. The change in adlattice of adsorbates on the modified electrode surface from hexagonal to rectangular was also observed by ECSTM. A plausible model was given to explain this process.

Assessing the potential of VEGETATION sensor data for mapping snow and ice cover: a Normalized Difference Snow and Ice Index

The VEGETATION (VGT) sensor in SPOT 4 has four spectral bands that are equivalent to Landsat Thematic Mapper (TM) bands (blue, red, near-infrared and mid-infrared spectral bands) and provides daily images of the global land surface at a 1-km spatial resolution. We propose a new index for identifying and mapping of snow ice cover, namely the Normalized Difference Snow/Ice Index (NDSII), which uses reflectance values of red and mid-infrared spectral bands of Landsat TM and VGT. For Landsat TM data, NDSII is calculated as NDSIITM =(TM3 -TM5)/(TM3 +TM5); for VGT data, NDSII is calculated as NDSIIVGT =(B2- MIR)/(B2 + MIR). As a case study we used a Landsat TM image that covers the eastern part of the Qilian mountain range in the Qinghai-Xizang (Tibetan) plateau of China. NDSIITM gave similar estimates of the area and spatial distribution of snow/ice cover to the Normalized Difference Snow Index (NDSI=(TM2-TM5)/(TM2+TM5)) which has been proposed by Hall et al. The results indicated that the VGT sensor might have the potential for operational monitoring and mapping of snow/ice cover from regional to global scales, when using NDSIIVGT.

Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI

For the first time, we have studied the potential-energy curves, spectroscopic terms, vibrational levels, and the spectroscopic constants of the ground and low-lying excited states of NiI by employing the complete active space self-consistent-field method with relativistic effective core potentials followed by multireference configuration-interaction calculations. We have identified six low-lying electronic states of NiI with doublet spin multiplicities, including three states of Delta symmetry and three states of Pi symmetry of the molecule within 15 000 cm(-1). The lowest (2)Delta state is identified as the ground state of NiI, and the lowest (2)Pi state is found at 2174.56 cm(-1) above it. These results fully support the previous conclusion of the observed spectra although our computational energy separation of the two states is obviously larger than that of the experimental values. The present calculations show that the low-lying excited states [13.9] (2)Pi and [14.6] (2)Delta are 3 (2)Pi and 3 (2)Delta electronic states of NiI, respectively. Our computed spectroscopic terms, vibrational levels, and spectroscopic constants for them are in good agreement with the experimental data available at present. In the present work we have not only suggested assignments for the observed states but also computed more electronic states that are yet to be observed experimentally. (c) 2005 American Institute of Physics.

Review of inspection techniques based on the elastic and inelastic scattering of X-rays and their potential in the food and agricultural industry

C.R. Bull, R. Zwiggelaar and R.D. Speller, 'Review of inspection techniques based on the elastic and inelastic scattering of X-rays and their potential in the food and agricultural industry', Journal of Food Engineering 33 (1-2), 167-179 (1997)

Inspection of teats by colour image analysis for automatic milking systems

C.R. Bull, N.J.B. McFarlane, R. Zwiggelaar, C.J. Allen and T.T. Mottram, 'Inspection of teats by colour image analysis for automatic milking systems', Computers and Electronics in Agriculture 15 (1), 15-26 (1996)

Synchrotron-laser pump-probe luminescence spectroscopy: Correlation of electronic defect states with x-ray absorption in wide-gap solids

Poolton, Nigel; Hamilton, B.; Evans, D.A., (2005) 'Synchrotron-laser pump-probe luminescence spectroscopy: Correlation of electronic defect states with x-ray absorption in wide-gap solids', Journal of Physics D: Applied Physics 38 pp.1478-1484 RAE2008

Reading Between the Lines: The Potential of Popular Young Adult Fiction in Adolescent Spiritual Formation

Popular culture is a powerful, shaping force in the lives of teenagers between the ages of fourteen through eighteen in the United States today. This dissertation argues the importance of popular fiction for adolescent spiritual formation and it investigates that importance by exploring the significance of narrative for theology and moral formation. The dissertation employs mythic and archetypal criticism as a tool for informing the selection and critique of narratives for use in adolescent spiritual development and it also incorporates insights gained from developmental psychology to lay the groundwork for the development of a curriculum that uses young adult fiction in a program of spiritual formation for teenagers in a local church setting. The dissertation defends the power of narrative in Christian theology and concludes that narrative shapes the imagination in ways that alter perception and are important for the faith life of teenagers in particular. I go on to argue that not all narratives are created equal. In using literary myth criticism in concert with theology, I use the two disciplines’ different aims and methods to fully flesh out the potential of theologies intrinsic to works meant for a largely secular audience. The dissertation compares various works of young adult fiction (M.T. Anderson’s Feed and Terry Pratchett’s Nation in dialogue with a theology of creation; Marcus Zusak’s I am the Messenger and Jerry Spinelli’s Stargirl in dialogue with salvation and saviors; and the four novels of Stephanie Meyer’s Twilight saga in dialogue with a theology of hope (eschatology). The dissertation explores how each theme surfaces (even if only implicitly) from both literary and theological standpoints. The dissertation concludes with a sample four-week lesson plan that demonstrates one way the theological and literary critique can be formed into a practical curriculum for use in an adolescent spiritual development setting. Ultimately, this dissertation provides a framework for how practitioners of young adult formation can select, analyze, and develop materials for their teenagers using new works of popular young adult fiction. The dissertation comes to the conclusion that popular fiction contains a wealth of material that can challenge and shape young readers’ own emerging theology.

Bottom-up modelling of energy demand and technical energy savings potential in the Irish residential sector

The International Energy Agency has repeatedly identified increased end-use energy efficiency as the quickest, least costly method of green house gas mitigation, most recently in the 2012 World Energy Outlook, and urges all governing bodies to increase efforts to promote energy efficiency policies and technologies. The residential sector is recognised as a major potential source of cost effective energy efficiency gains. Within the EU this relative importance can be seen from a review of the National Energy Efficiency Action Plans (NEEAP) submitted by member states, which in all cases place a large emphasis on the residential sector. This is particularly true for Ireland whose residential sector has historically had higher energy consumption and CO2 emissions than the EU average and whose first NEEAP targeted 44% of the energy savings to be achieved in 2020 from this sector. This thesis develops a bottom-up engineering archetype modelling approach to analyse the Irish residential sector and to estimate the technical energy savings potential of a number of policy measures. First, a model of space and water heating energy demand for new dwellings is built and used to estimate the technical energy savings potential due to the introduction of the 2008 and 2010 changes to part L of the building regulations governing energy efficiency in new dwellings. Next, the author makes use of a valuable new dataset of Building Energy Rating (BER) survey results to first characterise the highly heterogeneous stock of existing dwellings, and then to estimate the technical energy savings potential of an ambitious national retrofit programme targeting up to 1 million residential dwellings. This thesis also presents work carried out by the author as part of a collaboration to produce a bottom-up, multi-sector LEAP model for Ireland. Overall this work highlights the challenges faced in successfully implementing both sets of policy measures. It points to the wide potential range of final savings possible from particular policy measures and the resulting high degree of uncertainty as to whether particular targets will be met and identifies the key factors on which the success of these policies will depend. It makes recommendations on further modelling work and on the improvements necessary in the data available to researchers and policy makers alike in order to develop increasingly sophisticated residential energy demand models and better inform policy.

First principles simulation of amorphous silicon bulk, interfaces, and nanowires for photovoltaics

Amorphous silicon has become the material of choice for many technologies, with major applications in large area electronics: displays, image sensing and thin film photovoltaic cells. This technology development has occurred because amorphous silicon is a thin film semiconductor that can be deposited on large, low cost substrates using low temperature. In this thesis, classical molecular dynamics and first principles DFT calculations have been performed to generate structural models of amorphous and hydrogenated amorphous silicon and interfaces of amorphous and crystalline silicon, with the ultimate aim of understanding the photovoltaic properties of core-shell crystalline amorphous Si nanowire structures. We have shown, unexpectedly, from the simulations, that our understanding of hydrogenated bulk a-Si needs to be revisited, with our robust finding that when fully saturated with hydrogen, bulk a-Si exhibits a constant optical energy gap, irrespective of the hydrogen concentration in the sample. Unsaturated a-Si:H, with a lower than optimum hydrogen content, shows a smaller optical gap, that increases with hydrogen content until saturation is reached. The mobility gaps obtained from an analysis of the electronic states show similar behavior. We also obtained that the optical and mobility gaps show a volcano curve as the H content is varied from 7% (undersaturation) to 18% (mild oversaturation). In the case of mild over saturation, the mid-gap states arise exclusively from an increase in the density of strained Si-Si bonds. Analysis of our structures shows the extra H atoms in this case form a bridge between neighboring silicon atoms which increases the corresponding Si-Si distance and promotes bond length disorder in the sample. That has the potential to enhance the Staebler-Wronski effect. Planar interface models of amorphous-crystalline silicon have been generated in Si (100), (110) and (111) surfaces. The interface models are characterized by structure, RDF, electronic density of states and optical absorption spectrum. We find that the least stable (100) surface will result in the formation of the thickest amorphous silicon layer, while the most stable (110) surface forms the smallest amorphous region. We calculated for the first time band offsets of a-Si:H/c-Si heterojunctions from first principles and examined the influence of different surface orientations and amorphous layer thickness on the offsets and implications for device performance. The band offsets depend on the amorphous layer thickness and increase with thickness. By controlling the amorphous layer thickness we can potentially optimise the solar cell parameters. Finally, we have successfully generated different amorphous layer thickness of the a-Si/c-Si and a-Si:H/c-Si 5 nm nanowires from heat and quench. We perform structural analysis of the a-Si-/c-Si nanowires. The RDF, Si-Si bond length distributions, and the coordination number distributions of amorphous regions of the nanowires reproduce similar behaviour compared to bulk amorphous silicon. In the final part of this thesis we examine different surface terminating chemical groups, -H, - OH and –NH2 in (001) GeNW. Our work shows that the diameter of Ge nanowires and the nature of surface terminating groups both play a significant role in both the magnitude and the nature of the nanowire band gaps, allowing tuning of the band gap by up to 1.1 eV. We also show for the first time how the nanowire diameter and surface termination shifts the absorption edge in the Ge nanowires to longer wavelengths. Thus, the combination of nanowire diameter and surface chemistry can be effectively utilised to tune the band gaps and thus light absorption properties of small diameter Ge nanowires.

Superoxide dismutase mimics: chemistry, pharmacology, and therapeutic potential.

Oxidative stress has become widely viewed as an underlying condition in a number of diseases, such as ischemia-reperfusion disorders, central nervous system disorders, cardiovascular conditions, cancer, and diabetes. Thus, natural and synthetic antioxidants have been actively sought. Superoxide dismutase is a first line of defense against oxidative stress under physiological and pathological conditions. Therefore, the development of therapeutics aimed at mimicking superoxide dismutase was a natural maneuver. Metalloporphyrins, as well as Mn cyclic polyamines, Mn salen derivatives and nitroxides were all originally developed as SOD mimics. The same thermodynamic and electrostatic properties that make them potent SOD mimics may allow them to reduce other reactive species such as peroxynitrite, peroxynitrite-derived CO(3)(*-), peroxyl radical, and less efficiently H(2)O(2). By doing so SOD mimics can decrease both primary and secondary oxidative events, the latter arising from the inhibition of cellular transcriptional activity. To better judge the therapeutic potential and the advantage of one over the other type of compound, comparative studies of different classes of drugs in the same cellular and/or animal models are needed. We here provide a comprehensive overview of the chemical properties and some in vivo effects observed with various classes of compounds with a special emphasis on porphyrin-based compounds.