Lanczos subspace filter diagonalization: Homogeneous recursive filtering and a low-storage method for the calculation of matrix elements

We develop a new iterative filter diagonalization (FD) scheme based on Lanczos subspaces and demonstrate its application to the calculation of bound-state and resonance eigenvalues. The new scheme combines the Lanczos three-term vector recursion for the generation of a tridiagonal representation of the Hamiltonian with a three-term scalar recursion to generate filtered states within the Lanczos representation. Eigenstates in the energy windows of interest can then be obtained by solving a small generalized eigenvalue problem in the subspace spanned by the filtered states. The scalar filtering recursion is based on the homogeneous eigenvalue equation of the tridiagonal representation of the Hamiltonian, and is simpler and more efficient than our previous quasi-minimum-residual filter diagonalization (QMRFD) scheme (H. G. Yu and S. C. Smith, Chem. Phys. Lett., 1998, 283, 69), which was based on solving for the action of the Green operator via an inhomogeneous equation. A low-storage method for the construction of Hamiltonian and overlap matrix elements in the filtered-basis representation is devised, in which contributions to the matrix elements are computed simultaneously as the recursion proceeds, allowing coefficients of the filtered states to be discarded once their contribution has been evaluated. Application to the HO2 system shows that the new scheme is highly efficient and can generate eigenvalues with the same numerical accuracy as the basic Lanczos algorithm.

The role of putative phosphorylation sites in the targeting and shuttling of the aquaporin-2 water channel

In renal collecting ducts, a vasopressin-induced cAMP increase results in the phosphorylation of aquaporin-2 (AQP2) water channels at Ser-256 and its redistribution from intracellular vesicles to the apical membrane. Hormones that activate protein kinase C (PKC) proteins counteract this process. To determine the role of the putative kinase sites in the trafficking and hormonal regulation of human AQP2, three putative casein kinase II (Ser-148, Ser-229, Thr-244), one PKC (Ser-231), and one protein kinase A (Ser-256) site were altered to mimic a constitutively non-phosphorylated/phosphorylated state and were expressed in Madin-Darby canine kidney cells. Except for Ser-256 mutants, seven correctly folded AQP2 kinase mutants trafficked as wild-type AQP2 to the apical membrane via forskolin-sensitive intracellular vesicles. With or without forskolin, AQP2-Ser-256A was localized in intracellular vesicles, whereas AQP2-S256D was localized in the apical membrane. Phorbol 12-myristate 13-acetate-induced PKC activation following forskolin treatment resulted in vesicular distribution of all AQP2 kinase mutants, while all were still phosphorylated at Ser-256. Our data indicate that in collecting duct cells, AQP2 trafficking to vasopressin-sensitive vesicles is phosphorylation-independent, that phosphorylation of Ser-256 is necessary and sufficient for expression of AQP2 in the apical membrane, and that PMA-induced PKC-mediated endocytosis of AQP2 is independent of the AQP2 phosphorylation state.

Biochemical and molecular studies using human autopsy brain tissue

The use of human brain tissue obtained at autopsy for neurochemical, pharmacological and physiological analyses is reviewed. RNA and protein samples have been found suitable for expression profiling by techniques that include RT-PCR, cDNA microarrays, western blotting, immunohistochemistry and proteomics. The rapid development of molecular biological techniques has increased the impetus for this work to be applied to studies of brain disease. It has been shown that most nucleic acids and proteins are reasonably stable post-mortem. However, their abundance and integrity can exhibit marked intra- and intercase variability, making comparisons between case-groups difficult. Variability can reveal important functional and biochemical information. The correct interpretation of neurochemical data must take into account such factors as age, gender, ethnicity, medicative history, immediate ante-mortem status, agonal state and post-mortem and post-autopsy intervals. Here we consider issues associated with the sampling of DNA, RNA and proteins using human autopsy brain tissue in relation to various ante- and post-mortem factors. We conclude that valid and practical measures of a variety of parameters may be made in human brain tissue, provided that specific factors are controlled.

The egalitarian leader: A comparison of leadership in Australia and New Zealand

This article compares leadership in Australia and New Zealand based on data collected as a part of the GLOBE (Global Leadership and Organizational Behavior effectiveness) 62-nation culture and leadership project. Exploratory and confirmatory factor analyses were used to demonstrate that etic (universal) dimensions of 'Charismatic' and 'Self-Protective' leadership are evident in both cultures, but that the dimensions have emic (local) culturally determined manifestations. These emic manifestations were stronger in New Zealand than in Australia. Leadership effectiveness incorporated the negative emic dimension of 'Bureaucratic' leadership (both countries), and the positive emic dimension of 'Egalitarian leadership' in Australia and 'Team leadership' in New Zealand. Both models of leadership nonetheless represent styles of leadership based on egalitarian principles.

N-aminopyrroledione-hydrazonoketene-pyrazolium oxide-pyrazolone rearrangements and pyrazolone tautomerism

Flash vacuum thermolysis (FVT) of 1-(dimethylamino)pyrrole-2,3-diones 5 causes extrusion of CO with formation of transient hydrazonoketenes 7. The transient ketenes 7 are observable in the form of weak bands at 2130 (7a) or 2115 cm(-1) (7b) in the Ar matrix IR spectra resulting from either FVT or photolysis of either 5 or 1,1- dimethylpyrazolium-5- oxides 8, and these absorptions are in excellent agreement with B3LYP/6-31G* frequency calculations. Under FVT conditions the ketenes 7 cyclize to pyrazolium oxides 8, which undergo 1,4-migration of a methyl group to yield 1,4-dimethyl-3-phenylpyrazole-5(4H)-one 9a and 1,4,4-trimethyl-3-phenylpyrazole-5(4H)-one 9b. All three tautomers of 9a have been characterized, viz. the CH form 9a (most stable form in the gas phase, the solid state and solvents of low polarity), the OH form 9a' (metastable solid at room temperature) and the NH form 9a (stable in aprotic dipolar solvents). The isomeric 1,4-dimethyl-5-phenylpyrazole-3(2H)-one 12 tautomerizes to the 3-hydroxypyrazole 12'. The crystal structure of the hydrochloride 14 of 9a'/9a is reported, representing the first structurally characterised example of a protonated 5-hydroxypyrazole.

Structural refinement of systems specified in object-z and CSP

This paper is concerned with methods for refinement of specifications written using a combination of Object-Z and CSP. Such a combination has proved to be a suitable vehicle for specifying complex systems which involve state and behaviour, and several proposals exist for integrating these two languages. The basis of the integration in this paper is a semantics of Object-Z classes identical to CSP processes. This allows classes specified in Object-Z to be combined using CSP operators. It has been shown that this semantic model allows state-based refinement relations to be used on the Object-Z components in an integrated Object-Z/CSP specification. However, the current refinement methodology does not allow the structure of a specification to be changed in a refinement, whereas a full methodology would, for example, allow concurrency to be introduced during the development life-cycle. In this paper, we tackle these concerns and discuss refinements of specifications written using Object-Z and CSP where we change the structure of the specification when performing the refinement. In particular, we develop a set of structural simulation rules which allow single components to be refined to more complex specifications involving CSP operators. The soundness of these rules is verified against the common semantic model and they are illustrated via a number of examples.

Modelagem e simulação de sistema logístico de distribuição de carne de frango

O sistema logístico para distribuição de produtos acabados caracteriza-se pela integração dos serviços de comunicação, transporte e financeiros com a finalidade de atender às demandas do consumidor final. Estima-se que no estado do Espírito Santo, o consumo de carne de frango seja de 44,4 quilos per capita por ano. Para atender a esta demanda, o estado conta com matadouros-frigoríficos distribuídos pelo seu território, bem como, com a participação de outras empresas localizadas no país. Em sistemas de transportes, são característicos Problemas de Roteamento de Veículos (VRP), que precisam ser estudados, caracterizados e otimizados, normalmente, através de rotinas computacionais, que permitem avaliar maior quantidade de variáveis. O presente trabalho teve por objetivo caracterizar um VRP de um matadouro-frigorífico da região do Sul do Espírito Santo e desenvolver um aplicativo computacional que seja suporte para os gestores de logística, servindo para avaliar e propor rotas, e analisar parâmetros logísticos do processo de distribuição de produtos. No desenvolvimento do aplicativo computacional foi necessário caracterizar o sistema logístico da empresa, coletar e analisar os dados das operações logísticas, desenvolver as rotinas computacionais que representassem o sistema em estudo, verificar a confiabilidade dos resultados fornecidos pelo aplicativo, validá-lo e então, poder realizar as experimentações. O aplicativo desenvolvido permitiu reproduzir dados do sistema estudado e avaliar rotas segundo parâmetros logísticos. Pode-se concluir que o aplicativo computacional desenvolvido é útil aos gestores de logística, permitindo a avaliação das rotas praticadas e de novas configurações de rotas.

Trajetória do crescimento da cidade de Colatina

It approaches the growth of the city of Colatina-ES, the county seat that has urban economy and urban population, and territory with most of the rural area. Rural areas, however, contribute little to the city s economy and are largely environmentally degraded, idle and waiting for recovery. The objective is to understand the growth of the city of Colatina, and the factors and consequences of this growth. Land division projects, investments and interventions in urban and rural areas were collected for the analysis. As a median-sized city characterized by central and regional polarity, but outside of the main investments in the state, Colatina seeks to take advantage of its situation of commercial warehouse city and road junction to stay alive in the regional economy. The citys economy is based on trade and services, but seeks to attract investment to the industry and logistics. The expansion of the city since the early formation follows the road system, which creates a dispersed spatiality. The characteristics of the urban growth of Colatina are the result of economic development strategies, interests in the property market and a government that abstains from urban control. These factors lead a sprawl urbanization that presents itself costly and not sustainable for urban and rural areas because it creates segregation, higher infrastructure costs, low-density and monofunctional urban spaces, pollution, and worsening of environmental depletion. The challenges for sustainable growth of the city of Colatina depends on a municipal and regional planning, which qualifies and diversifies its urban areas, avoids unnecessary expansion of the urban perimeter, retrieves its environmental degraded areas and leverages the agricultural activities in a productive and less aggressive way to the environment

The essential role of democracy in the Bush Doctrine: the invasions of Iraq and Afghanistan

Everyone knows that democracy played a role in the Bush Doctrine. What not everyone knows is that this role was essential for the doctrine to be put into operation under which the Iraq invasion was prepared and launched. We argue moreover that, even if aggressive, the Bush doctrine is compatible with the American Liberal Tradition. To demonstrate these arguments we analyze the links between democracy, security, and the US national interests as expressed in the pillars of the American foreign policy since the end of Cold War. The consequential belief of the Bush Administration on the positive effect of exporting democracy by the use of force to Afghanistan and Iraq to fight terrorism will be remarked. It will be shown, however, that in the first years of the Bush Administration, among the justifications for the military interventions in the two countries, security reasons prevailed over democratic concerns, although the latter was significantly present since the early hours after September 11. It was only when it became clear that WMDs did not exist in Iraq that the exporting of democracy as the ultimate weapon to fight terrorism grew remarkably and prevailed over security reasons to invade those rogue states. The paper uses quantitative and qualitative content analysis of the speeches of President Bush and his Secretaries of State and Defense.

Pressupostos e significado do golpe de estado de 1998-1999 na Guiné-Bissau

RESUMO: O golpe de Estado de 1998-1999 na Guiné-Bissau é - entre outras razões - o resultado da difícil articulação e coabitação entre as principais racionalidades que afectam o xadrez sociopolítico guineense. De facto as racionalidades de tipo «weberianas», representadas maioritariamente pela população crioula, devido ao impacto da cultura colonial – o mimetismo cultural e político-económico nessa população -, não se adaptaram às racionalidades de tipo «tradicional» e estas por sua vez, não compreendem as primeiras. As práticas dos actores políticos das racionalidades de tipo «weberianas», dentro do aparelho de Estado confundiam-se com o próprio processo de construção e o funcionamento do Estado pós-colonial na Guiné De facto o Estado em referência tornou-se durante o segundo regime do PAIGC num simples instrumento político e económico a favor dos dirigentes daquele partido e da classe-Estado em geral em detrimento da população guineense sobretudo a da sociedade tradicional. E é também dentro desta lógica da difícil articulação e a coabitação de racionalidades entre actores guineenses que a suspensão do ex-Brigadeiro Ansumane Mané, das suas funções de chefe de Estado-maior das forças armadas guineenses deve ser analisada, explicada e entendida com a consequente ruptura político-militar. Certamente que a Guiné, como laboratório social, não se esgota neste trabalho, que apenas pretende abrir caminho para novas investigações. ABSTRACT: This study is focused on the analysis of the 1998-1999 «coup d’état» in Guiné as a denouncer of the difficulties in the construction of Guiné as a State and a Nation. The above mentioned coup d’état is, among other reasons, the result of the difficult articulation and cohabition among the main rationalities affecting the Guiné sociopolitical chess. The as-webeian rationalities, mainly represented by the creole population, on reproducing the colonial cultural, political and economic model, did not fit in the astraditional rationalities, which by their turn do not understand the former ones. The as-weberian practices of the main political agents within the state burocracy overlapped with the process of construction and the functioning of the post colonial state apparatus. During the second PAIGC regime the state becomes a mere political and economic instrument to favour the party leaders and the new emerging class of public workers, in detriment of the population, mainly the ones belonging to the traditional societies. It is against this sociopolitical background that the suspension of the ex-Brigadier Ansumane Mané from his functions as Chief Commander of the Armed Forces of Guiné, and the following military and political rupture, has to be analysed, explained and understood. Certainly, the study of Guiné as a social laboratory is not finished with the present research, which intended only to open the path to further researching.

Assessing the effects of global warming and local social and economic conditions on the malaria transmission

OBJECTIVE: To show how a mathematical model can be used to describe and to understand the malaria transmission. METHODS: The effects on malaria transmission due to the impact of the global temperature changes and prevailing social and economic conditions in a community were assessed based on a previously presented compartmental model, which describes the overall transmission of malaria. RESULTS/CONCLUSIONS: The assessments were made from the scenarios produced by the model both in steady state and dynamic analyses. Depending on the risk level of malaria, the effects on malaria transmission can be predicted by the temperature ambient or local social and-economic conditions.

Filling and wetting transitions of nematic liquid crystals on sinusoidal substrates

Close to sinusoidal substrates, simple fluids may undergo a filling transition, in which the fluid passes from a dry to a filled state, where the interface remains unbent but bound to the substrate. Increasing the surface field, the interface unbinds and a wetting transition occurs. We show that this double-transition sequence may be strongly modified in the case of ordered fluids, such as nematic liquid crystals. Depending on the preferred orientation of the nematic molecules at the structured substrate and at the isotropic-nematic interface, the filling transition may not exist, and the fluid passes directly from a dry to a complete-wet state, with the interface far from the substrate. More interestingly, in other situations, the complete wetting transition may be prevented, and the fluid passes from a dry to a filled state, and remains in this configuration, with the interface always attached to the substrate, even for very large surface fields. Both transitions are observed only for a same substrate in a narrow range of amplitudes.

Development of an injectable grout for concrete repair and strengthening

This paper deals with the coupled effect of temperature and silica fume addition on rheological, mechanical behaviour and porosity of grouts based on CEMI 42.5R, proportioned with a polycarboxylate-based high range water reducer. Preliminary tests were conducted to focus on the grout best able to fill a fibrous network since the goal of this study was to develop an optimized grout able to be injected in a mat of steel fibers for concrete strengthening. The grout composition was developed based on criteria for fresh state and hardened state properties. For a CEMI 42.5R based grout different high range water reducer dosages (0%, 0.2%, 0.4%, 0.5%, 0.7%) and silica fume (SF) dosages (0%, 2%, 4%) were tested (as replacement of cement by mass). Rheological measurements were used to investigate the effect of polycarboxylates (PCEs) and SF dosage on grout properties, particularly its workability loss, as the mix was to be injected in a matrix of steel fibers for concrete jacketing. The workability behaviour was characterized by the rheological parameters yield stress and plastic viscosity (for different grout temperatures and resting times), as well as the procedures of mini slump cone and funnel flow time. Then, further development focused only on the best grout compositions. The cement substitution by 2% of SF exhibited the best overall behaviour and was considered as the most promising compared to the others compositions tested. Concerning the fresh state analysis, a significant workability loss was detected if grout temperature increased above 35 degrees C. Below this temperature the grout presented a self-levelling behaviour and a life time equal to 45 min. In the hardened state, silica fumes increased not only the grout's porosity but also the grout's compressive strength at later ages, since the pozzolanic contribution to the compressive strength does not occur until 28 d and beyond. (C) 2012 Elsevier Ltd. All rights reserved.

Joining the online video conversation? Discourse and practices of European political institutions and politicians on YouTube

To mimic the online practices of citizens has been declared an imperative to improve communication and extend participation. This paper seeks to contribute to the understanding of how European discourses praising online video as a communication tool have been translated into actual practices by politicians, governments and organisations. By contrasting official documents with YouTube activity, it is argued that new opportunities for European political communication are far from being fully embraced, much akin to the early years of websites. The main choice has been to use YouTube channels fundamentally for distribution and archiving, thus neglecting its social media features. The disabling of comments by many heads of state and prime ministers - and, in 2010, the European Commission - indicates such an attitude. The few attempts made to foster citizen engagement, in particular during elections, have had limited success, given low participation numbers and lack of argument exchange.

Sulfadiazine-potentiometric sensors for flow and batch determinations of sulfadiazine in drugs and biological fluids

New PVC membrane electrodes for the determination of sulfadiazine (SDZ) are presented. The electrodes are fabricated with conventional and tubular configurations with a graphite-based electrical contact, and no internal reference solution. The selective membranes consist of bis(triphenylphosphoranilidene)ammonium·SDZ (electrode A), tetraoctylammonium bromide (electrode B), or iron(II)-phthalocyanine (FePC) (electrode C) electroactive materials dispersed in a PVC matrix of o-nitrophenyl octyl ether (o-NPOE) plasticizer. The sensors A, B, and C displayed linear responses over the concentration ranges 1.0*10-2 – 1.0*10–5, 1.0*10–2 – 7.5*10–6, and 3.2*10–2 – 7.0* 10–6 mol l–1 (detection limits of 1.09, 2.04 and 0.87 mg ml–1) with anionic slopes of –57.3 ± 0.1, –46.7 ± 0.5, and –65.1 ± 0.2 mV decade–1, respectively. No effect from pH was observed within 4.0 – 5.5, 4.8 – 10, and 4.5 – 8, respectively, and good selectivity was found. The sensors were applied to the analysis of pharmaceuticals and biological fluids in steady state and in flow conditions.