Crystal Coulomb energies: I. Organic donor-acceptor complexes--a review. II. Classical Ewald calculations of the Coulomb binding energy of four donor-acceptor crystals and Wurster's blue perchlorate. III. A rapid-convergence quantum-mechanical formalism for crystal electronic energies

Chapter I

Theories for organic donor-acceptor (DA) complexes in solution and in the solid state are reviewed, and compared with the available experimental data. As shown by McConnell et al. (Proc. Natl. Acad. Sci. U.S., 53, 46-50 (1965)), the DA crystals fall into two classes, the holoionic class with a fully or almost fully ionic ground state, and the nonionic class with little or no ionic character. If the total lattice binding energy 2ε₁ (per DA pair) gained in ionizing a DA lattice exceeds the cost 2ε_o of ionizing each DA pair, ε₁ + ε_o less than 0, then the lattice is holoionic. The charge-transfer (CT) band in crystals and in solution can be explained, following Mulliken, by a second-order mixing of states, or by any theory that makes the CT transition strongly allowed, and yet due to a small change in the ground state of the non-interacting components D and A (or D⁺ and A^-). The magnetic properties of the DA crystals are discussed.

Chapter II

A computer program, EWALD, was written to calculate by the Ewald fast-convergence method the crystal Coulomb binding energy E_C due to classical monopole-monopole interactions for crystals of any symmetry. The precision of E_C values obtained is high: the uncertainties, estimated by the effect on E_C of changing the Ewald convergence parameter η, ranged from ± 0.00002 eV to ± 0.01 eV in the worst case. The charge distribution for organic ions was idealized as fractional point charges localized at the crystallographic atomic positions: these charges were chosen from available theoretical and experimental estimates. The uncertainty in E_C due to different charge distribution models is typically ± 0.1 eV (± 3%): thus, even the simple Hückel model can give decent results.

E_C for Wurster's Blue Perchl orate is -4.1 eV/molecule: the crystal is stable under the binding provided by direct Coulomb interactions. E_C for N-Methylphenazinium Tetracyanoquino- dimethanide is 0.1 eV: exchange Coulomb interactions, which cannot be estimated classically, must provide the necessary binding.

EWALD was also used to test the McConnell classification of DA crystals. For the holoionic (1:1)-(N,N,N',N'-Tetramethyl-para- phenylenediamine: 7,7,8,8-Tetracyanoquinodimethan) E_C = -4.0 eV while 2ε_o = 4.6₅ eV: clearly, exchange forces must provide the balance. For the holoionic (1:1)-(N,N,N',N'-Tetramethyl-para- phenylenediamine:para-Chloranil) E_C = -4.4 eV, while 2ε_o = 5.0 eV: again EC falls short of 2ε₁. As a Gedankenexperiment, two nonionic crystals were assumed to be ionized: for (1:1)-(Hexamethyl- benzene:para-Chloranil) E_C = -4.5 eV, 2ε_o = 6.6 eV; for (1:1)- (Napthalene:Tetracyanoethylene) E_C = -4.3 eV, 2ε_o = 6.5 eV. Thus, exchange energies in these nonionic crystals must not exceed 1 eV.

Chapter III

A rapid-convergence quantum-mechanical formalism is derived to calculate the electronic energy of an arbitrary molecular (or molecular-ion) crystal: this provides estimates of crystal binding energies which include the exchange Coulomb inter- actions. Previously obtained LCAO-MO wavefunctions for the isolated molecule(s) ("unit cell spin-orbitals") provide the starting-point. Bloch's theorem is used to construct "crystal spin-orbitals". Overlap between the unit cell orbitals localized in different unit cells is neglected, or is eliminated by Löwdin orthogonalization. Then simple formulas for the total kinetic energy Q^(XT)_λ, nuclear attraction [λ/λ]^XT, direct Coulomb [λλ/λ'λ']^XT and exchange Coulomb [λλ'/λ'λ]^XT integrals are obtained, and direct-space brute-force expansions in atomic wavefunctions are given. Fourier series are obtained for [λ/λ]^XT, [λλ/λ'λ']^XT, and [λλ/λ'λ]^XT with the help of the convolution theorem; the Fourier coefficients require the evaluation of Silverstone's two-center Fourier transform integrals. If the short-range interactions are calculated by brute-force integrations in direct space, and the long-range effects are summed in Fourier space, then rapid convergence is possible for [λ/λ]^XT, [λλ/λ'λ']^XT and [λλ'/λ'λ]^XT. This is achieved, as in the Ewald method, by modifying each atomic wavefunction by a "Gaussian convergence acceleration factor", and evaluating separately in direct and in Fourier space appropriate portions of [λ/λ]^XT, etc., where some of the portions contain the Gaussian factor.

Auditoría energética en un edificio de viviendas

[ES]Este trabajo tiene como objetivos realizar la auditoria energética de un edificio de viviendas y planificar un proyecto de posibles mejoras para aumentar la nota obtenida. La certificación se ha llevado a cabo mediante el programa CE3X, programa homologado por el Ministerio de Industria. La calificación del edificio ha sido 89.8 G y tras implantar las mejoras se ha conseguido una puntuación de 14.8 C, de acuerdo con la actual normativa europea. También, se adjuntan varias imágenes sobre el funcionamiento del programa CE3X además del certificado real obtenido. La planificación y el presupuesto de las mejoras están incluidos en este documento.

Regional variations in upper mantle structure beneath North America

Several types of seismological data, including surface wave group and phase velocities, travel times from large explosions, and teleseismic travel time anomalies, have indicated that there are significant regional variations in the upper few hundred kilometers of the mantle beneath continental areas. Body wave travel times and amplitudes from large chemical and nuclear explosions are used in this study to delineate the details of these variations beneath North America.

As a preliminary step in this study, theoretical P wave travel times, apparent velocities, and amplitudes have been calculated for a number of proposed upper mantle models, those of Gutenberg, Jeffreys, Lehman, and Lukk and Nersesov. These quantities have been calculated for both P and S waves for model CIT11GB, which is derived from surface wave dispersion data. First arrival times for all the models except that of Lukk and Nersesov are in close agreement, but the travel time curves for later arrivals are both qualitatively and quantitatively very different. For model CIT11GB, there are two large, overlapping regions of triplication of the travel time curve, produced by regions of rapid velocity increase near depths of 400 and 600 km. Throughout the distance range from 10 to 40 degrees, the later arrivals produced by these discontinuities have larger amplitudes than the first arrivals. The amplitudes of body waves, in fact, are extremely sensitive to small variations in the velocity structure, and provide a powerful tool for studying structural details.

Most of eastern North America, including the Canadian Shield has a Pn velocity of about 8.1 km/sec, with a nearly abrupt increase in compressional velocity by ~ 0.3 km/sec near at a depth varying regionally between 60 and 90 km. Variations in the structure of this part of the mantle are significant even within the Canadian Shield. The low-velocity zone is a minor feature in eastern North America and is subject to pronounced regional variations. It is 30 to 50 km thick, and occurs somewhere in the depth range from 80 to 160 km. The velocity decrease is less than 0.2 km/sec.

Consideration of the absolute amplitudes indicates that the attenuation due to anelasticity is negligible for 2 hz waves in the upper 200 km along the southeastern and southwestern margins of the Canadian Shield. For compressional waves the average Q for this region is > 3000. The amplitudes also indicate that the velocity gradient is at least 2 x 10^-3 both above and below the low-velocity zone, implying that the temperature gradient is < 4.8°C/km if the regions are chemically homogeneous.

In western North America, the low-velocity zone is a pronounced feature, extending to the base of the crust and having minimum velocities of 7.7 to 7.8 km/sec. Beneath the Colorado Plateau and Southern Rocky Mountains provinces, there is a rapid velocity increase of about 0.3 km/sec, similar to that observed in eastern North America, but near a depth of 100 km.

Complicated travel time curves observed on profiles with stations in both eastern and western North America can be explained in detail by a model taking into account the lateral variations in the structure of the low-velocity zone. These variations involve primarily the velocity within the zone and the depth to the top of the zone; the depth to the bottom is, for both regions, between 140 and 160 km.

The depth to the transition zone near 400 km also varies regionally, by about 30-40 km. These differences imply variations of 250 °C in the temperature or 6 % in the iron content of the mantle, if the phase transformation of olivine to the spinel structure is assumed responsible. The structural variations at this depth are not correlated with those at shallower depths, and follow no obvious simple pattern.

The computer programs used in this study are described in the Appendices. The program TTINV (Appendix IV) fits spherically symmetric earth models to observed travel time data. The method, described in Appendix III, resembles conventional least-square fitting, using partial derivatives of the travel time with respect to the model parameters to perturb an initial model. The usual ill-conditioned nature of least-squares techniques is avoided by a technique which minimizes both the travel time residuals and the model perturbations.

Spherically symmetric earth models, however, have been found inadequate to explain most of the observed travel times in this study. TVT4, a computer program that performs ray theory calculations for a laterally inhomogeneous earth model, is described in Appendix II. Appendix I gives a derivation of seismic ray theory for an arbitrarily inhomogeneous earth model.

Energy loss of light ions channeling in silicon

Experimental measurements of rate of energy loss were made for protons of energy .5 to 1.6 MeV channeling through 1 μm thick silicon targets along the <110>, <111>, and <211> axial directions, and the {100}, {110}, {111}, and {211} planar directions. A .05% resolution automatically controlled magnetic spectrometer was used. The data are presented graphically along with an extensive summary of data in the literature. The data taken cover a wider range of channels than has previously been examined, and are in agreement with the data of F. Eisen, et al., Radd. Eff. 13, 93 (1972).

The theory in the literature for channeling energy loss due to interaction with local electrons, core electrons, and distant valence electrons of the crystal atoms is summarized. Straggling is analyzed, and a computer program which calculates energy loss and straggling using this theory and the Moliere approximation to the Thomas Fermi potential, V_TF, and the detailed silicon crystal structure is described. Values for the local electron density Z_loc in each of the channels listed above are extracted from the data by graphical matching of the experimental and computer results.

Zeroth and second order contributions to Z_loc as a function of distance from the center of the channel were computed from ∇²V_TF = 4πρ for various channels in silicon. For data taken in this work and data of F. Eisen, et al., Rad. Eff. 13, 93 (1972), the calculated zeroth order contribution to Z_loc lies between the experimentally extracted Z_loc values obtained by using the peak and the leading edge of the transmission spectra, suggesting that the observed straggling is due both to statistical fluctuations and to path variation.

The design and development of the Windermere Profiler. An instrument for measuring how various environmental parameters vary with depth in lakes, reservoirs and rivers

A review article detailing the background, development and functionality of the Windermere Profiler, a multi parameter environmental monitoring instrument for use in lakes, reservoirs and rivers. The article explains the requirement for regular data collection by the Freshwater Biological Association at Windermere. The article covers the requirements of a profiling instrument, the design considerations, the electronic circuitry, the computer program, the operation of the computer software, the profiler in use and further developments to the design. A number of figures and images accompany the article.

Modelagem sedimentar de sistemas deltaicos altamente eficientes: aplicação para o preenchimento sedimentar do terciário superior da bacia de Bengala, porção nordeste da Índia

A bacia de Bengala, localizada a Nordeste da Índia tem uma história evolutiva extraordinária, diretamente controlada bela fragmentação do Gondwana. O início da formação desta bacia é considerada como sendo relacionada ao final do evento da quebra, datado em 126 Ma quando a Índia separou do continente Antártico e da Austrália. Desde então, a placa continental Indiana viajou do pólo sul a uma velocidade muito rápida (16 cm/a) chocando-se com o hemisfério norte e fundindo-se com a Placa Eurasiana. Durante a viagem passou por cima de um hot spot, onde hoje estão localizadas as ilhas Seicheles, resultando em um dos maiores derrames de lava basáltica do mundo, conhecido como Deccan Trap. Na região onde a bacia de Bengala foi formada, não houve aporte significativo de sedimentos siliciclásticos, resultando na deposição de uma espessa plataforma carbonática do Cretáceo tardio ao Eoceno. Após este período, devido a colisão com algumas microplacas e a amalgamação com a Placa Eurasiana, um grande volume sedimentar siliciclástico foi introduzido para a bacia, associado também ao soerguimento da cadeia de montanhas dos Himalaias. Atualmente, a Bacia de Bengala possui mais de 25 km de sedimentos, coletados neste depocentro principal. Nesta dissertação foram aplicados conceitos básicos de sismoestratigrafia na interpretação de algumas linhas regionais. As linhas sísmicas utilizadas foram adquiridas recentemente por programa sísmico especial, o qual permitiu o imageamento sísmico a mais de 35km dentro da litosfera (crosta continental e transicional). O dado permitiu interpretar eventos tectônicos, como a presença dos Seawards Dipping Reflectors (SDR) na crosta transicional, coberto por sedimentos da Bacia de Bengala. Além da interpretação sísmica amarrada a alguns poços de controle, o programa de modelagem sedimentar Beicip Franlab Dionisos, foi utilizado para modelar a história de preenchimento da bacia para um período de 5,2 Ma. O nível relativo do nível do mar e a taxa de aporte sedimentar foram os pontos chaves considerados no modelo. Através da utilização dos dados sísmicos, foi possível reconhecer dez quebras de plataformas principais, as quais foram utilizadas no modelo, amarrados aos seus respectivos tempos geológico, provenientes dos dados dos poços do Plioceno ao Holoceno. O resultado do modelo mostrou que a primeira metade modelada pode ser considerada como um sistema deposicional retrogradacional, com algum picos transgressivos. Este sistema muda drasticamente para um sistema progradacional, o qual atuou até o Holoceno. A seção modelada também mostra que no período considerado o total de volume depositado foi em torno de 2,1 x 106 km3, equivalente a 9,41 x 1014 km3/Ma.

Landscape Genetics for the Empirical Assessment of Resistance Surfaces: The European Pine Marten (Martes martes) as a Target-Species of a Regional Ecological Network

Coherent ecological networks (EN) composed of core areas linked by ecological corridors are being developed worldwide with the goal of promoting landscape connectivity and biodiversity conservation. However, empirical assessment of the performance of EN designs is critical to evaluate the utility of these networks to mitigate effects of habitat loss and fragmentation. Landscape genetics provides a particularly valuable framework to address the question of functional connectivity by providing a direct means to investigate the effects of landscape structure on gene flow. The goals of this study are (1) to evaluate the landscape features that drive gene flow of an EN target species (European pine marten), and (2) evaluate the optimality of a regional EN design in providing connectivity for this species within the Basque Country (North Spain). Using partial Mantel tests in a reciprocal causal modeling framework we competed 59 alternative models, including isolation by distance and the regional EN. Our analysis indicated that the regional EN was among the most supported resistance models for the pine marten, but was not the best supported model. Gene flow of pine marten in northern Spain is facilitated by natural vegetation, and is resisted by anthropogenic landcover types and roads. Our results suggest that the regional EN design being implemented in the Basque Country will effectively facilitate gene flow of forest dwelling species at regional scale.

Design and implementation of a cloud computing adoption decision tool: Generating a cloud road

Migrating to cloud computing is one of the current enterprise challenges. This technology provides a new paradigm based on "on-demand payment" for information and communication technologies. In this sense, the small and medium enterprise is supposed to be the most interested, since initial investments are avoided and the technology allows gradual implementation. However, even if the characteristics and capacities have been widely discussed, entry into the cloud is still lacking in terms of practical, real frameworks. This paper aims at filling this gap, presenting a real tool already implemented and tested, which can be used as a cloud computing adoption decision tool. This tool uses diagnosis based on specific questions to gather the required information and subsequently provide the user with valuable information to deploy the business within the cloud, specifically in the form of Software as a Service (SaaS) solutions. This information allows the decision makers to generate their particular Cloud Road. A pilot study has been carried out with enterprises at a local level with a two-fold objective: To ascertain the degree of knowledge on cloud computing and to identify the most interesting business areas and their related tools for this technology. As expected, the results show high interest and low knowledge on this subject and the tool presented aims to readdress this mismatch, insofar as possible. Copyright: © 2015 Bildosola et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

Chaines de traitement des statistiques de pêche artisanale. II - annexes et codages

The different coding methods concerning artisanal collective fishing in the Ebrié lagoon, are exposed. For each computer program one example is proposed.

Simulation stochastique des structures démographiques. Application aux populations d'albacores, Thunnus albacares

A computer program has been written in order to generate a population of fishes following a Von Bertalanffy growth curve with a random Gaussian variability for birth dates and growth parameters K and L ∞. Standard deviations for these 3 parameters are chosen separately for each run. Fishing and natural mortalities are applied to this population. Using as an input parameters usually taken for yellowfin in the eastern Atlantic, the simulation suggests a standard deviation between 1 and 2 months for the birth dates in this population. It also indicates that increasing levels of fishing mortalities must produce a better agreement between age and length for the larger fish.

Análise estática e dinâmica de lajes nervuradas de concreto armado.

Nesta dissertação desenvolve-se um estudo sobre o comportamento estrutural de lajes nervuradas de concreto armado, tendo em mente o emprego destas em sistemas estruturais na engenharia civil, de forma viável sob o ponto de vista técnico e econômico. No cenário atual, diversos tipos de sistemas estruturais têm sido desenvolvidos, dentre estes as lajes nervuradas de concreto armado com base no sistema Reduzcon. Essas lajes nervuradas têm como principais características o baixo consumo de material e o peso próprio bastante reduzido. Este sistema utiliza cubas cilíndricas invertidas metálicas denominadas BRC (Barrote Redutor de Concreto), que suportam o concreto da laje. Assim sendo, este trabalho de pesquisa apresenta um estudo acerca da resposta estática e dinâmica do sistema estrutural em questão, em relação aos deslocamentos translacionais verticais e tensões; e, bem como, da resposta dinâmica do sistema sob o ponto de vista de conforto humano. Ênfase especial é dada às atividades humanas rítmicas, com base no emprego de modelos de carregamento que representem as ações inerentes à ginástica aeróbica. A definição das ações dinâmicas atuantes sobre os modelos estruturais foi feita com base em resultados de testes experimentais que levam em conta os efeitos de multidão. A análise numérica fundamenta-se na modelagem computacional do sistema, através do Método dos Elementos Finitos (MEF), de forma a representar apropriadamente o comportamento estrutural das lajes Reduzcon. São empregadas técnicas usuais de discretização, por meio do programa ANSYS. As vigas de bordo, nervuras e a laje de concreto são simuladas por elementos finitos sólidos tridimensionais.

磁控溅射不同厚度银膜的微结构及其光学常数

Ag films with different thickness from 8.2nm to 107.2nm were prepared by DC sputtering deposition and analyzed by X-ray diffraction with the help of optimization program on computer. Microstructrue analysis shows that the films are made of fcc-Ag particles. With the increase of thickness, the mean size of Ag particles increases and the interplaner spacing decreases gradually. The optical constants computed by computer program shows that n value decreases quickly with the increasing thickness below 17.5nm and k value changes in reverse, and then go steadily when the thickness is larger than 17.5nm at the wavelength of 550mn.

Patterns of genetic variation in the endangered European mink (Mustela lutreola L., 1761)

Background: The European mink (Mustela lutreola, L. 1761) is a critically endangered mustelid, which inhabits several main river drainages in Europe. Here, we assess the genetic variation of existing populations of this species, including new sampling sites and additional molecular markers (newly developed microsatellite loci specific to European mink) as compared to previous studies. Probabilistic analyses were used to examine genetic structure within and between existing populations, and to infer phylogeographic processes and past demography. Results: According to both mitochondrial and nuclear microsatellite markers, Northeastern (Russia, Estonia and Belarus) and Southeastern (Romania) European populations showed the highest intraspecific diversity. In contrast, Western European (France and Spain) populations were the least polymorphic, featuring a unique mitochondrial DNA haplotype. The high differentiation values detected between Eastern and Western European populations could be the result of genetic drift in the latter due to population isolation and reduction. Genetic differences among populations were further supported by Bayesian clustering and two main groups were confirmed (Eastern vs. Western Europe) along with two contained subgroups at a more local scale (Northeastern vs. Southeastern Europe; France vs. Spain). Conclusions: Genetic data and performed analyses support a historical scenario of stable European mink populations, not affected by Quaternary climate oscillations in the Late Pleistocene, and posterior expansion events following river connections in both North-and Southeastern European populations. This suggests an eastern refuge during glacial maxima (as already proposed for boreal and continental species). In contrast, Western Europe was colonised more recently following either natural expansions or putative human introductions. Low levels of genetic diversity observed within each studied population suggest recent bottleneck events and stress the urgent need for conservation measures to counteract the demographic decline experienced by the European mink.

Análise espectral das equações de transporte de nêutrons na formulação de ordenadas discretas em meios multiplicativos

É presentada nesta dissertação uma análise espectral das equações de transporte de nêutrons, independente do tempo, em geometria unidimensional e bidimensional, na formulação de ordenadas discretas (SN), utilizando o modelo de uma velocidade e multigrupo, considerando meios onde ocorrem o fenômeno da fissão nuclear. Esta análise espectral constitui-se na resolução de problemas de autovalores e respectivos autovetores, e reproduz a expressão para a solução geral analítica local das equações SN (para geometria unidimensional) ou das equações nodais integradas transversalmente (geometria retangular bidimensional) dentro de cada região homogeneizada do domínio espacial. Com a solução geral local determinada, métodos numéricos, tais como os métodos de matriz de resposta SN, podem ser derivados. Os resultados numéricos são gerados por programas de computadores implementados em MatLab, versão 2012, a fim de verificar a natureza dos autovalores e autovetores correspondentes no espaço real ou complexo.

Avaliação do efeito da interação solo estrutura sobre o comportamento estrutural de edificações em aço e mistas (aço concreto).

O conhecimento do tema da interação solo-estrutura permite que as edificações sejam projetadas de maneira mais realista com o comportamento físico. Há décadas atrás seria inviável um dimensionamento considerando a deformabilidade do solo de fundação, e as estruturas eram dimensionadas adotando-se as fundações como indeslocáveis, sob uma base rígida. Essa consideração conduz a respostas estruturais inadequadas, por vezes comprometendo a segurança e a estabilidade do conjunto estrutural. Atualmente, o avanço tecnológico permite a obtenção de resultados de milhões de cálculos matemáticos em questões de segundos, podendo-se obter soluções mais arrojadas e dinâmicas, facilitando o dimensionamento estrutural de forma a atender ao novo padrão de construção e arquitetura. A relevância de tal assunto motivou a análise numérica de um edifício de 4 pavimentos de estrutura mista (aço-concreto), considerando o efeito da interação solo-estrutura. As análises foram conduzidas com o programa ANSYS, de elementos finitos, substituindo-se os apoios indeslocáveis por molas discretas, lineares e elásticas, com rigidez equivalente ao solo, conforme hipótese de Winkler. Os parâmetros dos solos de fundação foram adquiridos a partir de correlações empíricas existentes na literatura e da utilização do programa computacional PLAXIS para a determinação das constantes elásticas das molas. Neste trabalho, foram comparados os resultados de reações verticais, esforços normais, momentos fletores e deslocamentos da estrutura obtidos pelo modelo clássico de projeto, que considera apoios indeslocáveis, e pelo modelo de Winkler, que considera a interação solo-estrutura. As análises foram executadas para seis diferentes tipos de solos argilosos, siltosos e arenosos. Os resultados obtidos mostraram claramente a redistribuição dos momentos fletores, esforços normais e reações verticais nos pilares com diferenças significativas para os pilares de canto e periféricos. Observou-se uma tendência de alívio dos esforços nos pilares mais solicitados, adotando a estrutura assentada em uma base rígida. As análises ressaltaram a relevância da interação solo-estrutura, com efeitos provenientes do rearranjo do solo de fundação nos elementos estruturais das edificações.