First principles study of structural stability and site preference in Co-3 (W,X)

Since the discovery 1] of gamma' precipitate (L1(2) - Co-3 (Al, W)) in the Co-Al-W ternary system, there has been an increased interest in Co-based superalloys. Since these alloys have two phase microstructures (gamma + gamma') similar to Ni-based superalloys 2], they are viable candidates in high temperature applications, particularly in land-based turbines. The role of alloying on stability of the gamma' phase has been an active area of research. In this study, electronic structure calculations were done to probe the effect of alloying in Co3W with L1(2) structure. Compositions of type Co-3(W, X), (where X/Y = Mn, Fe, Ni, Pt, Cr, Al, Si, V, W, Ta, Ti, Nb, Hf, Zr and Mo) were studied. Effect of alloying on equilibrium lattice parameters and ground state energies was used to calculate Vegard's coefficients and site preference related data. The effect of alloying on the stability of the L1(2) structure vis a vis other geometrically close packed ordered structures was also studied for a range of Co3X compounds. Results suggest that the penchant of element for the W sublattice can be predicted by comparing heats of formation of Co3X in different structures.

First-principles study of the influence of different interfaces and core types on the properties of CdSe/CdS core-shell nanocrystals

With the expanding field of nanoengineering and the production of nanocrystals (NCs) with higher quality and tunable size, having reliable theoretical calculations to complement the experimental results is very important. Here we present such a study of CdSe/CdS core-shell NCs using density functional theory, where we focus on dependence of the properties of these NCs on core types and interfaces between the core and the shell, as well as on the core/shell ratio. We show that the density of states and the absorption indices depend rather weakly on the type of interface and core type. We demonstrate that the HOMO wavefunction is mainly localised in the core of the nanocrystal, depending primarily on the core/shell ratio. On the other hand the LUMO wavefunction spreads more into the shell of the nanocrystal, where its confinement in the core is almost the same in each of the studied structural models. Furthermore, we show that the radiative lifetimes decrease with increasing core sizes due to changes in the dipolar overlap integral of the HOMO and LUMO wavefunctions. In addition, the electron-hole Coulomb interaction energies follow a similar pattern as the localisation of the wavefunctions, with the smaller NCs having higher Coulomb interaction energies.

First Structural View of a Peptide Interacting with the Nucleotide Binding Domain of Heat Shock Protein 90

The involvement of Hsp90 in progression of diseases like cancer, neurological disorders and several pathogen related conditions is well established. Hsp90, therefore, has emerged as an attractive drug target for many of these diseases. Several small molecule inhibitors of Hsp90, such as geldanamycin derivatives, that display antitumor activity, have been developed and are under clinical trials. However, none of these tested inhibitors or drugs are peptide-based compounds. Here we report the first crystal structure of a peptide bound at the ATP binding site of the N-terminal domain of Hsp90. The peptide makes several specific interactions with the binding site residues, which are comparable to those made by the nucleotide and geldanamycin. A modified peptide was designed based on these interactions. Inhibition of ATPase activity of Hsp90 was observed in the presence of the modified peptide. This study provides an alternative approach and a lead peptide molecule for the rational design of effective inhibitors of Hsp90 function.

Optimal bounded control of first-passage failure of quasi-integrable Hamiltonian systems with wide-band random excitation

The optimal bounded control of quasi-integrable Hamiltonian systems with wide-band random excitation for minimizing their first-passage failure is investigated. First, a stochastic averaging method for multi-degrees-of-freedom (MDOF) strongly nonlinear quasi-integrable Hamiltonian systems with wide-band stationary random excitations using generalized harmonic functions is proposed. Then, the dynamical programming equations and their associated boundary and final time conditions for the control problems of maximizinig reliability and maximizing mean first-passage time are formulated based on the averaged It$\ddot{\rm o}$ equations by applying the dynamical programming principle. The optimal control law is derived from the dynamical programming equations and control constraints. The relationship between the dynamical programming equations and the backward Kolmogorov equation for the conditional reliability function and the Pontryagin equation for the conditional mean first-passage time of optimally controlled system is discussed. Finally, the conditional reliability function, the conditional probability density and mean of first-passage time of an optimally controlled system are obtained by solving the backward Kolmogorov equation and Pontryagin equation. The application of the proposed procedure and effectiveness of control strategy are illustrated with an example.

First-passage failure of quasi-integrable Hamiltonian systems

The first-passage failure of quasi-integrable Hamiltonian si-stems (multidegree-of-freedom integrable Hamiltonian systems subject to light dampings and weakly random excitations) is investigated. The motion equations of such a system are first reduced to a set of averaged Ito stochastic differential equations by using the stochastic averaging method for quasi-integrable Hamiltonian systems. Then, a backward Kolmogorov equation governing the conditional reliability function and a set of generalized Pontryagin equations governing the conditional moments of first-passage time are established. Finally, the conditional reliability function, and the conditional probability density and moments of first-passage time are obtained by solving these equations with suitable initial and boundary conditions. Two examples are given to illustrate the proposed procedure and the results from digital simulation are obtained to verify the effectiveness of the procedure.

First-passage time of Duffing oscillator under combined harmonic and white-noise excitations

The first-passage time of Duffing oscillator under combined harmonic and white-noise excitations is studied. The equation of motion of the system is first reduced to a set of averaged Ito stochastic differential equations by using the stochastic averaging method. Then, a backward Kolmogorov equation governing the conditional reliability function and a set of generalized Pontryagin equations governing the conditional moments of first-passage time are established. Finally, the conditional reliability function, and the conditional probability density and moments of first-passage time are obtained by solving the backward Kolmogorov equation and generalized Pontryagin equations with suitable initial and boundary conditions. Numerical results for two resonant cases with several sets of parameter values are obtained and the analytical results are verified by using those from digital simulation.

Optimal bounded control of first-passage failure of strongly non-linear oscillators under combined harmonic and white-noise excitations

A procedure for designing the optimal bounded control of strongly non-linear oscillators under combined harmonic and white-noise excitations for minimizing their first-passage failure is proposed. First, a stochastic averaging method for strongly non-linear oscillators under combined harmonic and white-noise excitations using generalized harmonic functions is introduced. Then, the dynamical programming equations and their boundary and final time conditions for the control problems of maximizing reliability and of maximizing mean first-passage time are formulated from the averaged Ito equations by using the dynamical programming principle. The optimal control law is derived from the dynamical programming equations and control constraint. Finally, the conditional reliability function, the conditional probability density and mean of the first-passage time of the optimally controlled system are obtained from solving the backward Kolmogorov equation and Pontryagin equation. An example is given to illustrate the proposed procedure and the results obtained are verified by using those from digital simulation. (C) 2003 Elsevier Ltd. All rights reserved.

Geometric documentation and reconstruction of the church of the Monastery of San Prudencio (La Rioja, Spain)

[EN] Data contained in this record come from the following accademic activity (from which it is possible to locate additional records related with the Monastery):

First-principles study of the electronic and magnetic properties of defective carbon nanostructures

149 p.: graf.

Channel Islands marine protected areas first 5 years of monitoring: 2003-2008 [Report produced by the California Department of Fish and Game in collaboration with the Partnership for Interdisciplinary Studies of Coastal Oceans (PISCO), Channel Islands National Marine Sanctuary, and Channel Islands National Park]

The Channel Islands—sometimes called the Galapagos of North America—are known for their great beauty, rich biodiversity, cultural heritage, and recreational opportunities. In 1980, in recognition of the islands’ importance, the United States Congress established a national park encompassing 5 of California’s Channel Islands (Santa Barbara, Anacapa, Santa Cruz, Santa Rosa, and San Miguel Islands) and waters within 1 nautical mile of the islands. In the same year, Congress declared a national marine sanctuary around each of these islands, including waters up to 6 nautical miles offshore. Approximately 60,000 people visit the Channel Islands each year for aquatic recreation such as fishing, sailing, kayaking, wildlife watching, surfing, and diving. Another 30,000 people visit the islands for hiking, camping, and sightseeing. Dozens of commercial fishing boats based in Santa Barbara, Ventura, Oxnard, and other ports go to the Channel Islands to catch squid, spiny lobster, sea urchin, rockfish, crab, sheephead, flatfish, and sea cucumber, among other species. In the past few decades, advances in fishing technology and the rising number of fishermen, in conjunction with changing ocean conditions and diseases, have contributed to declines in some marine fishes and invertebrates at the Channel Islands. In 1998, citizens from Santa Barbara and Ventura proposed establishment of no-take marine reserves at the Channel Islands, beginning a 4-year process of public meetings, discussions, and scientific analyses. In 2003, the California Fish and Game Commission designated a network of marine protected areas (MPAs) in state waters around the northern Channel Islands. In 2006 and 2007, the National Oceanic and Atmospheric Administration (NOAA) extended the MPAs into the national marine sanctuary’s deeper, federal waters. To determine if the MPAs are protecting marine species and habitats, scientists are monitoring ecological changes. They are studying changes in habitats; abundance and size of species of interest; the ocean food web and ecosystem; and movement of fish and invertebrates from MPAs to surrounding waters. Additionally, scientists are monitoring human activities such as commercial and recreational fisheries, and compliance with MPA regulations. This booklet describes some results from the first 5 years of monitoring the Channel Islands MPAs. Although 5 years is not long enough to determine if the MPAs will accomplish all of their goals, this booklet offers a glimpse of the changes that are beginning to take place and illustrates the types of information that will eventually be used to assess the MPAs’ effectiveness. (PDF contains 24 pages.)

First-principles study of the electronic structure and dynamical electronic excitations of strong spin-orbit metal Pb: bulk, surface and nanosized films

En la presente tesis se ha realizado el estudio de primeros principios (esto es, sinhacer uso de parámetros ajustables) de la estructura electrónica y la dinámica deexcitaciones electrónicas en plomo, tanto en volumen como en superficie y en formade películas de espesor nanométrico. Al presentar el plomo un número atómico alto(82), deben tenerse en cuenta los efectos relativistas. Con este fin, el doctorando haimplementado el acoplo espín-órbita en los códigos computacionales que hanrepresentado la principal herramienta de trabajo.En volumen, se han encontrado fuertes efectos relativistas asi como de lalocalización de los electrones, tanto en la respuesta dieléctrica (excitacioneselectrónicas colectivas) como en el tiempo de vida de electrones excitados. Lacomparación de nuestros resultados con medidas experimentales ha ayudado aprofundizar en dichos efectos.En el estudio de las películas a escala nanométrica se han hallado fuertes efectoscuánticos debido al confinamiento de los estados electrónicos. Dichos efectos semanifiestan tanto en el estado fundamental (en acuerdo con estudiosexperimentales), como en la respuesta dieléctrica a través de la aparición y dinámicade plasmones de diversas características. Los efectos relativistas, a pesar de no serimportantes en la estructura electrónica de las películas, son los responsables de ladesaparación del plasmón de baja energía en nuestros resultados.

Environmental Studies of Monterey Bay and Central California Coastal Zone. First half-year of operation, July 1970-February 1971

(PDF contains 141 pages)

Results of the first hydroacoustic survey of the Ugandan waters of Lake Victoria

A lakewide hydroacoustic research programme was designed in the Ugandan waters of Lake Victoria in order to ascertain the status of fish stocks. Data obtained from the hydroacoustic surveys were complemented with by catch data from multi mesh gillnets and frame trawls to validate acoustic estimates. Fish were distributed over the whole survey area, though the densities and species composition varied from place to place. Echo traces showed the fish formed schools during daytime and became more dispersed towards evening. Approximately equivalent indices of abundance were estimated for Rastrineobola argentea and Haplocromines. The distribution of the freshwater prawn, Caridina nilotica and the lakefly Chaoborus sp. was patchy. Dense swarms of Chaoborus larvae were observed to disperse from the lake bottom as the night approached thus assuring echo-traces formed by fish on the echogram and making their interpretation difficult. Caridina nilotica were observed to form dense echo-traces at the thermocline

The first reported occurrence of the mayfly parasite Spirinella adipophila (Sporozoa) in a British river

During a 2-year survey on the distribution and ecology of mayflies in the upper reaches of the River Wey (a tributary of the River Thames) in Surrey, Spirinella was found in large numbers in the larvae of Ephemera Danica, and in low numbers in larvae of E. ignita and H. lateralis. Samples of E. danica taken from seven other tributaries of the Thames showed that Spirinella is present in most of them and often in high numbers.

The first fifty years of the Freshwater Biological Association

A brief history of the Freshwater Biological Association is given in this article. The association has been in existence for fifty years, having been founded in 1929.