998 resultados para Theoretische Chemie, Coupled-Cluster-Theorie


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Cells have evolved oscillators with different frequencies to coordinate periodic processes. Here we studied the interaction of two oscillators, the cell division cycle (CDC) and the yeast metabolic cycle (YMC), in budding yeast. Previous work suggested that the CDC and YMC interact to separate high oxygen consumption (HOC) from DNA replication to prevent genetic damage. To test this hypothesis, we grew diverse strains in chemostat and measured DNA replication and oxygen consumption with high temporal resolution at different growth rates. Our data showed that HOC is not strictly separated from DNA replication; rather, cell cycle Start is coupled with the initiation of HOC and catabolism of storage carbohydrates. The logic of this YMC-CDC coupling may be to ensure that DNA replication and cell division occur only when sufficient cellular energy reserves have accumulated. Our results also uncovered a quantitative relationship between CDC period and YMC period across different strains. More generally, our approach shows how studies in genetically diverse strains efficiently identify robust phenotypes and steer the experimentalist away from strain-specific idiosyncrasies.

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© 2016 Burnetti et al. Cells have evolved oscillators with different frequencies to coordinate periodic processes. Here we studied the interaction of two oscillators, the cell division cycle (CDC) and the yeast metabolic cycle (YMC), in budding yeast. Previous work suggested that the CDC and YMC interact to separate high oxygen consumption (HOC) from DNA replication to prevent genetic damage. To test this hypothesis, we grew diverse strains in chemostat and measured DNA replication and oxygen consumption with high temporal resolution at different growth rates. Our data showed that HOC is not strictly separated from DNA replication; rather, cell cycle Start is coupled with the initiation of HOC and catabolism of storage carbohydrates. The logic of this YMC-CDC coupling may be to ensure that DNA replication and cell division occur only when sufficient cellular energy reserves have accumulated. Our results also uncovered a quantitative relationship between CDC period and YMC period across different strains. More generally, our approach shows how studies in genetically diverse strains efficiently identify robust phenotypes and steer the experimentalist away from strain-specific idiosyncrasies.

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Flexible cylindrical structures subjected to wind loading experience vibrations from periodic shedding of vortices in their wake. Vibrations become excessive when the natural frequencies of the cylinder coincide with the vortex shedding frequency. In this study, cylinder vibrations are transmitted to a beam inside the structure via dynamic magnifier system. This system amplifies the strain experienced by piezoelectric patches bonded to the beam to maximize the conversion from vibrational energy into electrical energy. Realworld applicability is tested using a wind tunnel to create vortex shedding and comparing the results to finite element modeling that shows the structural vibrational modes. A crucial part of this study is conditioning and storing the harvested energy, focusing on theoretical modeling, design parameter optimization, and experimental validation. The developed system is helpful in designing wind-induced energy harvesters to meet the necessity for novel energy resources.

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The Hyades stream has long been thought to be a dispersed vestige of the Hyades cluster. However, recent analyses of the parallax distribution, of the mass function, and of the action-space distribution of stream stars have shown it to be rather composed of orbits trapped at a resonance of a density disturbance. This resonant scenario should leave a clearly different signature in the element abundances of stream stars than the dispersed cluster scenario, since the Hyades cluster is chemically homogeneous. Here, we study the metallicity as well as the element abundances of Li, Na, Mg, Fe, Zr, Ba, La, Ce, Nd and Eu for a random sample of stars belonging to the Hyades stream, and compare them with those of stars from the Hyades cluster. From this analysis: (i) we independently confirm that the Hyades stream cannot be solely composed of stars originating in the Hyades cluster; (ii) we show thatsomestars (namely 2/21) from the Hyades stream nevertheless have abundances compatible with an origin in the cluster; (iii) we emphasize that the use of Li as a chemical tag of the cluster origin of main-sequence stars is very efficient in the range 5500K ≤Teff≤ 6200K, since the Li sequence in the Hyades cluster is very tight, while at the same time spanning a large abundance range; (iv) we show that, while this evaporated population has a metallicity excess of ~0.2 dex with respect to the local thin-disc population, identical to that of the Hyades cluster, the remainder of the Hyades stream population has still a metallicity excess of ~0.06-0.15 dex, consistent with an origin in the inner Galaxy and (v) we show that the Hyades stream can be interpreted as an inner 4:1 resonance of the spiral pattern: this then also reproduces an orbital family compatible with the Sirius stream, and places the origin of the Hyades stream up to 1kpc inwards from the solar radius, which might explain the observed metallicity excess of the stream population. © 2011 The Authors Monthly Notices of the Royal Astronomical Society © 2011 RAS.

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This paper is part of a collaborative project being undertaken by the three leading universities of Brussels, VUB, ULB and USL-B supported by Innnoviris. The project called Media Clusters Brussels - MCB - started in October 2014 with the goal to analyze the development of a Media Park around the two public broadcasters at the site of Reyers in Brussels being host of a media cluster in the capital city. Not only policymakers but also many authors recognized in the last decade that the media industry is characterized from a geographical point of view by a heavy concentration to a limited number of large cities, where media clusters have emerged (Karlsson & Picard, 2011). The common assumption about media clusters is that locating inside a regional agglomeration of related actors brings advantages for these firms. Especially, the interrelations and interactions between the actors on a social level matter for the shape and efficiency of the agglomerations (Picard, 2008). However, even though the importance of the actors and their interrelations has been a common assumption, many authors solely focus on the macro-economical aspects of the clusters. Within this paper, we propose to realize a socio-economical analysis of media clusters to make informed decisions in the development and so, bring the social (human) factor back into scope. Therefore, this article focuses on the development of a novel valuable framework, the so-called 7P framework with a multilevel and interdisciplinary approach, which includes three aspects, which have been identified as emerging success-factors of media clusters: partnerships, (media) professionals and positive spillovers.

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El azúcar es un commodity específico y uno de los mayores contribuyentes al producto interno bruto agrícola de los países en desarrollo para el consumo interno y el comercio internacional. A nivel mundial, el azúcar es obtenido industrialmente a partir de remolacha azucarera (Beta vulgaris) y de la caña de azúcar (Saccharum officinarum) como las únicas fuentes importantes para el comercio (...). El mercado internacional del azúcar es uno de los mercados de commodities agrícolas más altamente distorsionado. El comercio del azúcar crudo y refinado se caracteriza en general, por la ayuda interna significativa y generalizada, y algunas políticas que distorsionan el mercado como: pagos mínimos garantizados a productores, controles de producción y comercialización, regulación de precios, aranceles, cuotas de importación y subvenciones a la exportación (...). A nivel general, se pueden distinguir, básicamente, dos tipos de mercados de azúcar: el mercado protegido y el mercado libre. El mercado protegido consiste en acuerdos preferenciales y contratos de largo plazo que incluyen el sistema de cuotas entre diferentes países. En general, los precios del azúcar presentan fuertes fluctuaciones que obedecen a factores económicos, especulaciones, cambios políticos, recesiones y efectos climáticos (...). No obstante lo anterior, en los últimos años se ha observado una clara tendencia a la globalización de los mercados, y mercado del azúcar no es la excepción. Recientemente, se han centrado esfuerzos para liberalizar parcialmente algunos de los mercados más importantes, como es el caso de EEUU, la UE, Brasil y Australia (...). La creciente demanda de fuentes de energía renovable, entre las cuales se destacan los biocombustibles, también ha afectado significativamente la dinámica comercial y productiva de algunos sectores, en particular el sector azucarero. La caña de azúcar, se ha constituido en la principal materia prima para la elaboración de bioetanol, por lo cual, los países productores han experimentado un reciente cambio en su estructura productiva y comercial, buscando productos de mayor valor agregado, a fin de mejorar su posición competitiva. Bajo este esquema, las industrias productoras de azúcar, sobretodo en países en desarrollo enfrenta enormes retos para convertir sus ventajas comparativas en ventajas competitivas. La estructura de los costos de producción y el rendimiento de cada industria azucarera domestica son unos de los principales impulsores de su competitividad, la determinación de los futuros centros de la producción y el crecimiento de las exportaciones. En medio de este contexto, el presente estudio aborda los principales determinantes de la competitividad de la industria azucarera en Colombia, concentrada en un 98,07 por ciento en el cluster del valle geográfico del rio Cauca.

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In this paper, we present some early work concerned with the development of a simple solid fuel combustion model incorporated within a Computational Fluid Dynamics (CFD) framework. The model is intended for use in engineering applications of fire field modeling and represents an extension of this technique to situations involving the combustion of solid cellulosic fuels. A simple solid fuel combustion model consisting of a thermal pyrolysis model, a six flux radiation model and an eddy-dissipation model for gaseous combustion have been developed and implemented within the CFD code CFDS-FLOW3D. The model is briefly described and demonstrated through two applications involving fire spread in a compartment with a plywood lined ceiling. The two scenarios considered involve a fire in an open and closed compartment. The model is shown to be able to qualitatively predict behaviors similar to "flashover"—in the case of the open room—and "backdraft"— in the case of the initially closed room.

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This paper discusses load-balancing issues when using heterogeneous cluster computers. There is a growing trend towards the use of commodity microprocessor clusters. Although today's microprocessors have reached a theoretical peak performance in the range of one GFLOPS/s, heterogeneous clusters of commodity processors are amongst the most challenging parallel systems to programme efficiently. We will outline an approach for optimising the performance of parallel mesh-based applications for heterogeneous cluster computers and present case studies with the GeoFEM code. The focus is on application cost monitoring and load balancing using the DRAMA library.

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Computational results for the microwave heating of a porous material are presented in this paper. Combined finite difference time domain and finite volume methods were used to solve equations that describe the electromagnetic field and heat and mass transfer in porous media. The coupling between the two schemes is through a change in dielectric properties which were assumed to be dependent both on temperature and moisture content. The model was able to reflect the evolution of temperature and moisture fields as the moisture in the porous medium evaporates. Moisture movement results from internal pressure gradients produced by the internal heating and phase change.

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A 3D model of melt pool created by a moving arc type heat sources has been developed. The model solves the equations of turbulent fluid flow, heat transfer and electromagnetic field to demonstrate the flow behaviour phase-change in the pool. The coupled effects of buoyancy, capillary (Marangoni) and electromagnetic (Lorentz) forces are included within an unstructured finite volume mesh environment. The movement of the welding arc along the workpiece is accomplished via a moving co-ordinator system. Additionally a method enabling movement of the weld pool surface by fluid convection is presented whereby the mesh in the liquid region is allowed to move through a free surface. The surface grid lines move to restore equilibrium at the end of each computational time step and interior grid points then adjust following the solution of a Laplace equation.

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The factors that are driving the development and use of grids and grid computing, such as size, dynamic features, distribution and heterogeneity, are also pushing to the forefront service quality issues. These include performance, reliability and security. Although grid middleware can address some of these issues on a wider scale, it has also become imperative to ensure adequate service provision at local level. Load sharing in clusters can contribute to the provision of a high quality service, by exploiting both static and dynamic information. This paper is concerned with the presentation of a load sharing scheme, that can satisfy grid computing requirements. It follows a proactive, non preemptive and distributed approach. Load information is gathered continuously before it is needed, and a task is allocated to the most appropriate node for execution. Performance and reliability are enhanced by the decentralised nature of the scheme and the symmetric roles of the nodes. In addition, the scheme exhibits transparency characteristics that facilitate integration with the grid.

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Fluid structure interaction, as applied to flexible structures, has wide application in diverse areas such as flutter in aircraft, flow in elastic pipes and blood vessels and extrusion of metals through dies. However a comprehensive computational model of these multi-physics phenomena is a considerable challenge. Until recently work in this area focused on one phenomenon and represented the behaviour of the other more simply even to the extent in metal forming, for example, that the deformation of the die is totally ignored. More recently, strategies for solving the full coupling between the fluid and soild mechanics behaviour have developed. Conventionally, the computational modelling of fluid structure interaction is problematical since computational fluid dynamics (CFD) is solved using finite volume (FV) methods and computational structural mechanics (CSM) is based entirely on finite element (FE) methods. In the past the concurrent, but rather disparate, development paths for the finite element and finite volume methods have resulted in numerical software tools for CFD and CSM that are different in almost every respect. Hence, progress is frustrated in modelling the emerging multi-physics problem of fluid structure interaction in a consistent manner. Unless the fluid-structure coupling is either one way, very weak or both, transferring and filtering data from one mesh and solution procedure to another may lead to significant problems in computational convergence. Using a novel three phase technique the full interaction between the fluid and the dynamic structural response are represented. The procedure is demonstrated on some challenging applications in complex three dimensional geometries involving aircraft flutter, metal forming and blood flow in arteries.

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