Crystal structures of the vitamin D receptor complexed to superagonist 20-epi ligands

The crystal structures of the ligand-binding domain (LBD) of the vitamin D receptor complexed to 1α,25(OH)2D3 and the 20-epi analogs, MC1288 and KH1060, show that the protein conformation is identical, conferring a general character to the observation first made for retinoic acid receptor (RAR) that, for a given LBD, the agonist conformation is unique, the ligands adapting to the binding pocket. In all complexes, the A- to D-ring moieties of the ligands adopt the same conformation and form identical contacts with the protein. Differences are observed only for the 17β-aliphatic chains that adapt their conformation to anchor the 25-hydroxyl group to His-305 and His-397. The inverted geometry of the C20 methyl group induces different paths of the aliphatic chains. The ligands exhibit a low-energy conformation for MC1288 and a more strained conformation for the two others. KH1060 compensates this energy cost by additional contacts. Based on the present data, the explanation of the superagonist effect is to be found in higher stability and longer half-life of the active complex, thereby excluding different conformations of the ligand binding domain.

Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon molecules

The first few low-lying spin states of alternant polycyclic aromatic hydrocarbon (PAH) molecules of several shapes showing defect states induced by contour hydrogenation have been studied both by ab initio methods and by a precise numerical solution of Pariser-Parr-Pople (PPP) interacting model. In accordance with Lieb's theorem, the ground state shows a spin multiplicity equal to one for balanced molecules, and it gets larger values for imbalanced molecules (that is, when the number of π electrons on both subsets is not equal). Furthermore, we find a systematic decrease of the singlet-triplet splitting as a function of the distance between defects, regardless of whether the ground state is singlet or triplet. For example, a splitting smaller than 0.001 eV is obtained for a medium size C46H28 PAH molecule (di-hydrogenated [11]phenacene) showing a singlet ground state. We conclude that π electrons unbound by lattice defects tend to remain localized and unpaired even when long-range Coulomb interaction is taken into account. Therefore they show a biradical character (polyradical character for more than two defects) and should be studied as two or more local doublets. The implications for electron transport are potentially important since these unpaired electrons can trap traveling electrons or simply flip their spin at a very small energy cost.

A rationale for the optimisation by computer methods of the efficient use of metals and materials

The aim of the research project was to gain d complete and accurate accounting of the needs and deficiencies of materials selection and design data, with particular attention given to the feasibility of a computerised materials selection system that would include application analysis, property data and screening techniques. The project also investigates and integrates the three major aspects of materials resources, materials selection and materials recycling. Consideration of the materials resource base suggests that, though our discovery potential has increased, geologic availability is the ultimate determinant and several metals may well become scarce at the same time, thus compounding the problem of substitution. With around 2- to 20- million units of engineering materials data, the use of a computer is the only logical answer for scientific selection of materials. The system developed at Aston is used for data storage, mathematical computation and output. The system enables programs to be run in batch and interactive (on-line) mode. The program with modification can also handle such variables as quantity of mineral resources, energy cost of materials and depletion and utilisation rates of strateqic materials. The work also carries out an in-depth study of copper recycling in the U.K. and concludes that, somewhere in the region of 2 million tonnes of copper is missing from the recycling cycle. It also sets out guidelines on product design and conservation policies from the recyclability point of view.

The feasibility of hybrid solar-biomass power plants in India

We assess the feasibility of hybrid solar-biomass power plants for use in India in various applications including tri-generation, electricity generation and process heat. To cover this breadth of scenarios we analyse, with the help of simulation models, case studies with peak thermal capacities ranging from 2 to 10 MW. Evaluations are made against technical, financial and environmental criteria. Suitable solar multiples, based on the trade-offs among the various criteria, range from 1 to 2.5. Compared to conventional energy sources, levelised energy costs are high - but competitive in comparison to other renewables such as photovoltaic and wind. Long payback periods for hybrid plants mean that they cannot compete directly with biomass-only systems. However, a 1.2-3.2 times increase in feedstock price will result in hybrid systems becoming cost competitive. Furthermore, in comparison to biomass-only, hybrid operation saves up to 29% biomass and land with an 8.3-24.8 $/GJ/a and 1.8-5.2 ¢/kWh increase in cost per exergy loss and levelised energy cost. Hybrid plants will become an increasingly attractive option as the cost of solar thermal falls and feedstock, fossil fuel and land prices continue to rise. In the foreseeable future, solar will continue to rely on subsidies and it is recommended to subsidise preferentially tri-generation plants. © 2012 Elsevier Ltd.

Estudo de um secador híbrido (solar-elétrico) para desidratação de frutas

The growing need for food is something that worries the world, which has a population that is growing at a geometric progression while their resources grows at an arithmetic progression. To alleviate this problem there are some proposals, including increased food production or reduce waste thereof. Many studies have been conducted in the world in order to reduce food waste that can reach 40% of production, depending on the region. For this purpose techniques are used to retard degradation of foods, including drying. This paper presents a design of a hybrid fruit dryer that uses solar energy and electric energy with automation of the process. To accomplish drying tests were chosen Typical fruits with good acceptability as processed fruits. During the experiments were measured temperature values at different points. Were also measured humidity values, solar radiation and mass. A data acquisition system was built using a Arduino for obtaining temperatures. The data were sent to a program named Secador de Frutas, done in this work, to plot the same. The volume of the drying chamber was 423 liters and despite the unusual size test using mirrors to increase the incidence of direct radiation, showed that the drier is competitive when compared with other solar dryers produced in Hydraulic Machines and Solar Energy Laboratory (LMHES ) UFRN. The drier has been built at a cost of 3 to 5 times smaller than industrial dryers that operate with the same load of fruit. And the energy cost to produce dried fruits was more feasible compared with such dryers that use LPG as an energy source. However, the drying time was longer.

Low valence cation doping of bulk Cr2O3: Charge compensation and oxygen vacancy formation

The different oxidation states of chromium allow its bulk oxide form to be reducible, facilitating the oxygen vacancy formation process, which is a key property in applications such as catalysis. Similar to other useful oxides such as TiO2, and CeO2, the effect of substitutional metal dopants in bulk Cr2O3 and its effect on the electronic structure and oxygen vacancy formation are of interest, particularly in enhancing the latter. In this paper, density functional theory (DFT) calculations with a Hubbard + U correction (DFT+U) applied to the Cr 3d and O 2p states, are carried out on pure and metal-doped bulk Cr2O3 to examine the effect of doping on the electronic and geometric structure. The role of dopants in enhancing the reducibility of Cr2O3 is examined to promote oxygen vacancy formation. The dopants are Mg, Cu, Ni, and Zn, which have a formal +2 oxidation state in their bulk oxides. Given this difference in host and, dopant oxidation states, we show that to predict the correct ground state two metal dopants charge compensated with an oxygen vacancy are required. The second oxygen atom removed is termed "the active" oxygen vacancy and it is the energy required to remove this atom that is related to the reduction process. In all cases, we find that substitutional doping improves the oxygen vacancy formation of bulk Cr2O3 by lowering the energy cost.

El Cambio Climático en la Estrategia Global de Seguridad de la Unión Europea

El cambio climático es uno de los mayores desafíos de la actualidad. La UE ha abordado el tema de forma claramente insuficiente desde el punto de vista teórico, con unos planteamientos demasiado inmovilistas y hasta conformistas con su propia acción. Pero, al mismo tiempo, ha sido uno de los primeros y principales actores internacionales en actuar y posicionarse claramente en la lucha contra el cambio climático. La Estrategia Global de Seguridad de la UE no aborda adecuadamente ni el cambio climático como prioridad fundamental ni algunas de sus implicaciones en las políticas de los Estados Miembros de la UE.

Sustainability Enhancement of a Turbine Vane Manufacturing Cell through Digital Simulation based Design

Modern manufacturing systems should satisfy emerging needs related to sustainable development. The design of sustainable manufacturing systems can be valuably supported by simulation, traditionally employed mainly for time and cost reduction. In this paper, a multi-purpose digital simulation approach is proposed to deal with sustainable manufacturing systems design through Discrete Event Simulation (DES) and 3D digital human modelling. DES models integrated with data on power consumption of the manufacturing equipment are utilized to simulate different scenarios with the aim to improve productivity as well as energy efficiency, avoiding resource and energy waste. 3D simulation based on digital human modelling is employed to assess human factors issues related to ergonomics and safety of manufacturing systems. The approach is implemented for the sustainability enhancement of a real manufacturing cell of the aerospace industry, automated by robotic deburring. Alternative scenarios are proposed and simulated, obtaining a significant improvement in terms of energy efficiency (−87%) for the new deburring cell, and a reduction of energy consumption around −69% for the coordinate measuring machine, with high potential annual energy cost savings and increased energy efficiency. Moreover, the simulation-based ergonomic assessment of human operator postures allows 25% improvement of the workcell ergonomic index.

Matériaux mésoporeux fonctionnalisés pour l'extraction sélective des terres rares

Les matériaux mésoporeux à base de silice sont des plateformes polyvalentes qui offrent une réponse aux besoins de domaines variés comme l’environnement, la santé et les énergies. La fonctionnalisation avec des groupements organiques en fait des matériaux hybrides qu’il est aisé d’orienter vers une application spécifique. Ainsi, afin de fournir une alternative aux procédés industriels, dommageables pour l’environnement actuellement utilisés pour l’extraction et la purification des terres rares, à savoir l’extraction liquide-liquide (ELL) majoritairement, les silices mésoporeuses ont été sollicitées à titre d’adsorbant dans l’extraction sur phase solide. Cette dernière, en opposition à l’ELL, présente de nombreux avantages dont, la suppression des solvants organiques, le contrôle de la sélectivité envers et parmi le groupe des éléments de terres rares (ÉTR) à travers l’ancrage du ligand sur un support solide et la possibilité de réutiliser plusieurs fois l’adsorbant. Les ÉTR sont des métaux qui participent à la transition vers des technologies moins coûteuses en énergie, il est donc primordial de rendre leurs procédés d’extraction plus verts. Dans le cadre de ce travail, différents types de silices ordonnées mésoporeuses, MCM-41, SBA-15 et SBA-16, ont été synthétisées, fonctionnalisées avec un ligand approprié, et leurs comportements vis à vis de ces éléments, comparés. Ces matériaux ont de nombreux points communs mais certaines caractéristiques les différencient néanmoins : la taille et la géométrie des pores, la connexion entre les pores, l’épaisseur des parois, l’accessibilité aux pores ou encore la diffusion des liquides ou gaz dans la matrice. C’est pourquoi, le but de cette étude est d’élucider l’impact de ces diverses propriétés sur l’adsorption sélective des ÉTR en condition statique et dynamique.

Otimização do comportamento térmico de edifícios do tipo LSF

No panorama energético atual, medidas de desenvolvimento sustentável têm uma preponderância cada vez mais significativa e, sendo os edifícios responsáveis por 40% da energia consumida na EU, enquadra-se o desafio de integrar medidas de eficiência energética nos novos edifícios desde a fase de conceção. Sendo que este setor se encontra em contínua expansão, a redução dos consumos passará largamente pela otimização do comportamento térmico dos edifícios e dos sistemas energéticos que os equipam. No presente trabalho estudou-se o papel da inércia térmica na redução das necessidades de energia para climatização de edifícios com o objetivo de identificar estratégias destinadas ao melhoramento do comportamento térmico e desempenho energético de edifícios construídos com recurso à técnica construtiva LSF, caracterizados por uma fraca inércia térmica quando comparados com edifícios em tudo semelhantes mas construídos recorrendo a tecnologias convencionais sem esquecer as questões relacionadas com a respetiva viabilidade económica. Com resultado geral destaca-se desde logo a importância do local onde é mais benéfico adicionar massa térmica (paredes exteriores, cobertura, paredes interiores), assim como a necessidade de utilização de um material com elevada densidade energética e baixo custo. A análise comparativa dos diferentes modelos de edifício simulados com recurso ao software DesignBuilder/EnergyPlus, foi realizada recorrendo a uma metodologia em que cada modelo construtivo é avaliado considerando quatro níveis de isolamento térmico e duas condições de cargas térmicas internas. A análise energética e económica foi realizada tendo como referência um período de 20 anos. O custo das soluções construtivas foi maioritariamente obtido através da ferramenta computacional Gerador de Preços, da Cype, SA©, tendo-se considerado um consumo energético anual constante e igual às necessidades de climatização anuais, assim como taxas de atualização de capital e de inflação do custo da energia constantes. De uma forma geral conclui-se que edifícios do tipo LSF melhorados através da adição criteriosa de massa térmica em determinados elementos construtivos, apresentam necessidades de climatização anuais na maioria dos casos estudados, inferiores àquelas verificadas em edifícios convencionais com inércia térmica média/forte. Conclui-se, também, que o método construtivo LSF se apresenta mais eficaz em termos energéticos e económicos quando comparado com soluções semelhantes construídas com recurso a um método convencional. Na secção seguinte são identificadas as principais conclusões deste trabalho.

Evaluating alternative gait strategies using evolutionary robotics

Evolutionary robitics is a branch of artificial intelligence concerned with the automatic generation of autonomous robots. Usually the form of the robit is predefined an various computational techniques are used to control the machine's behaviour. One aspect is the spontaneous generation of walking in legged robots and this can be used to investigate the mechanical requiements for efficient walking in bipeds. This paper demonstrates a bipedal simulator that spontaneously generates walking and running gaits. The model can be customized to represent a range of hominoid morphologies and used to predict performance paramets such as preferred speed and metabolic energy cost. Because it does not require any motion capture data it is particularly suitable for investigating locomotion in fossil animals. The predictoins for modern humans are highly accurate in terms of energy cost for a given speend and thus the values predicted for other bipeds are likely to be good estimates. To illustrate this the cost of transport is calculated for Australopithecus afarensis. The model allows the degree of maximum extension at the knee to be varied causing the model to adopt walking gaits varying from chimpanzee-like to human=like. The energy costs associated with these gait choices can thus be calculated and this information used to evaluate possible locomotor strategies in early hominids

High On/Off ratio memristive switching of manganite/cuprate bilayer by interfacial magnetoelectricity

Memristive switching serves as the basis for a new generation of electronic devices. Memristors are two-terminal devices in which the current is turned on and off by redistributing point defects, e.g., vacancies, which is difficult to control. Memristors based on alternative mechanisms have been explored, but achieving both the high On/Off ratio and the low switching energy desirable for use in electronics remains a challenge. Here we report memristive switching in a La_(0.7)Ca_(0.3)MnO_(3)/PrBa_(2)Cu_(3)O_(7) bilayer with an On/Off ratio greater than 103 and demonstrate that the phenomenon originates from a new type of interfacial magnetoelectricity. Using results from firstprinciples calculations, we show that an external electric-field induces subtle displacements of the interfacial Mn ions, which switches on/off an interfacial magnetic “dead” layer, resulting in memristive behavior for spin-polarized electron transport across the bilayer. The interfacial nature of the switching entails low energy cost about of a tenth of atto Joule for write/erase a “bit”. Our results indicate new opportunities for manganite/cuprate systems and other transition-metal-oxide junctions in memristive applications.

Sex group composition, social interaction, and metabolism in the fish Nile tilapia

O objetivo deste trabalho foi testar se grupos monossexuais de machos gastam mais energia e exibem perfil agonístico diferente de grupos formados por um macho e uma fêmea na tilápia-do-Nilo (Oreochromis niloticus). Tais diferenças são esperadas, pois machos e fêmeas competem por diferentes recursos reprodutivos. Foram utilizadas duplas de machos (MM) e duplas de macho-fêmea (MF) que permaneceram pareadas por 40 minutos. Durante esse período foi feito o registro da interação agonística (10 minutos iniciais e 10 minutos finais do pareamento) e determinado o gasto energético (consumo de O2) pelo Método de Winckler. A latência para o início dos confrontos (média ± DP, MM = 27,40 ± 25,15 s; MF = 14,22 ± 21,19 s; Mann-Whitney, U = 33,50, P = 0,21) e a freqüência de todas as unidades comportamentais (média ± DP, MM < 72,30 ± 25,29; MF < 73,50 ± 21,65.10/min; Mann-Whitney, P > 0,10) foram semelhantes entre os grupos MM e MF nos 10 minutos iniciais. Isso indica que cada intruso foi considerado um potencial competidor no início da interação. No entanto, a freqüência de ondulação (interação também exibida durante a corte) foi maior para o residente do grupo MF nos 10 minutos finais (média ± DP, MM = 3,56 ± 5,89; MF = 8,56 ± 4,00.10/min; Mann-Whitney, U = 15,50, P = 0,01). A freqüência de fuga, entretanto, foi menor para o intruso do mesmo grupo (média ± DP, MM = 3,90 ± 4,33; MF = 0,44 ± 0,96.10/min; Mann-Whitney, U = 23,50, P = 0,04). Além disso, o perfil agonístico no grupo MM foi composto por um maior número de itens comportamentais do que o MF (para residentes e intrusos). Apesar das diferenças comportamentais, o consumo de O2 não foi afetado pela composição sexual do grupo (média ± DP, MM = 1,93 ± 0,54; MF = 1,77 ± 0,46 mgO2.g peso seco-1.40/min; t-teste de Student, t = 0,71, P = 0,49).

Síntese, caracterização e aplicação de nanoadsorventes magnéticos visando à remoção de Cr(VI) de águas residuais

Dissertação (mestrado)—Universidade de Brasília, Faculdade UnB Planaltina, Mestrado em Ciências de Materias, 2016.

Numerical modeling of vertical earth pipe cooling system for hot and humid subtropical climate

Energy crisis is one of the major problems facing the progress of human society. There are several energy-efficient technologies that can be applied to save energy and make a sustainable environment. Passive air cooling of earth pipe cooling technology is one of them to reduce the energy consumption for hot and humid subtropical climates. The technology works with a long buried pipe with one end for intake air and the other end for providing air cooled by soil to the desired space such as residential, agricultural, or industrial buildings. It can be an attractive economical alternative to conventional cooling since there are no compressors or any customary mechanical unit. This chapter reports the performance of a vertical earth pipe cooling system for a hot and humid subtropical climatic zone in Queensland, Australia. A series of buried pipes were installed in vertical arrangement in order to increase earth pipe cooling performance. To measure the performance of the system, a numerical model was developed and simulated using the CFD software Fluent in ANSYS 15.0. Data were collected from two modeled rooms built from two shipping containers and installed at the Sustainable Precinct at Central Queensland University, Rockhampton, Australia. The impact of air temperature and velocity on room cooling performance has also been assessed. A temperature reduction of 1.82 °C was observed in the room connected to the vertical earth pipe cooling system, which will save the energy cost for thermal cooling in buildings.