Study of structures, energies and vibrational frequencies of (O-2)(n)(+) (n=2-5) clusters by GGA and meta-GGA density functional methods

Using Generalized Gradient Approximation (GGA) and meta-GGA density functional methods, structures, binding energies and harmonic vibrational frequencies for the clusters O-4(+), O-6(+), O-8(+) and O-10(+) have been calculated. The stable structures of O-4(+), O-6(+), O-8(+) and O-10(+) have point groups D-2h, D-3h, D-4h, and D-5h optimized on the quartet, sextet, octet and dectet potential energy surfaces, respectively. Rectangular (D-2h) O-4(+) has been found to be more stable compared to trans-planar (C-2h) on the quartet potential energy surface. Cyclic structure (D-3h) of CA cluster ion has been calculated to be more stable than other structures. Binding energy (B.E.) of the cyclic O-6(+) is in good agreement with experimental measurement. The zero-point corrected B.E. of O-8(+) with D4h symmetry on the octet potential energy surface and zero-point corrected B.E. of O-10(+) with D-5h symmetry on the dectet potential energy surface are also in good agreement with experimental values. The B.E. value for O-4(+) is close to the experimental value when single point energy is calculated by Brueckner coupled-cluster method, BD(T). (C) 2014 Elsevier B.V. All rights reserved.

Conformational Stability and Intramolecular Hydrogen Bonding in 1,2-Ethanediol and 1,4-Butanediol

The gas-phase infrared spectra of 1,2-ED and 1,4-BD have been, recorded at three different temperatures using a multipass gas cell of 6 m optical path length. DFT calculation has also been carried out using 6-311++G** and aug-cc-pVDZ basis sets to look for the existence of intramolecular hydrogen bonding, in them from the red shift and infrared absorption intensity enhancement of the bonded O-H band compared to that of the free O-H hand. Equilibrium population analysis With 10 conformers of 1,2-ED and 1,4-BD at experimental temperatures were-carried out for the reconstruction of the Observed vibrational spectra at that temperature,using standard statistical relationships. The most abundant conformer at experimental temperatures, was identified. In 1,2-ED a red shift of 45 cm(-1) in the intramolecularly interacting O-H stretching vibrational band position and no significant intensity enhancement compared to that of-the free O-H have been observed. On the contrary, in one of the hydrogen bonded conformers of 1,4-BD, a 124 cm(-1) red shift in the O-H stretching frequency and 8.5 times-intensity enhancement for the ``bonded'' O-H compared to that of the ``free'' O-H is seen. On the basis of this comparative study, we have concluded that strong intramolecular hydrogen bonding exists in 1,4-BD. But there appears, to be weak intramolecular hydrogen bonding in 1,2-ED at temperatures of 303, 313, and 323 Km the gas phase We have found that most stable hydrogen-bonded conformers of 1,4-BD are less populated than some of the non-hydrogen-bonded conformers. Even for the 1,4-BD, the relative population of the g'GG'Gt conformer, which has a strong intramolecular,hydrogen bond, is less than what is predicted. Perhaps the intramolecular hydrogen bond plays a less Significant role in the relative stability,of the various Conformers than what has been predicted from calculations and prevails in the literature.

A comparative study of failure features in aerospace grade unidirectional and bidirectional woven CFRP composite laminates under four-point bend fatigue loads

Damage mechanisms in unidirectional (UD) and bi-directional (BD) woven carbon fiber reinforced polymer (CFRP) laminates subjected to four point flexure, both in static and fatigue loadings, were studied. The damage progression in composites was monitored by observing the slopes of the load vs. deflection data that represent the stiffness of the given specimen geometry over a number of cycles. It was observed that the unidirectional composites exhibit gradual loss in stiffness whereas the bidirectional woven composites show a relatively quicker loss during stage II of fatigue damage progression. Both, the static and the fatigue failures in unidirectional carbon fiber reinforced polymer composites originates due to generation of cracks on compression face while in bidirectional woven composites the damage ensues from both the compression and the tensile faces. These observations are supported by a detailed fractographic analysis.

Experimental Study on the Transition Process to the Oscillatory Thermocapillary Convections in a Floating Half Zone

The transition process of the thermocapillary convection from a steady and axisymmetric mode to the oscillatory mode in a liquid bridge with a fixed aspect ratio and varied volume ratio was studied experimentally. To ensure the surface tension to play an important role in the ground-based experiment, the geometrical configuration of the liquid bridge was so designed that the associated dynamic Bond number Bd ≈ 1. The velocity fields were measured by Particle Image Velocimetry (PIV) technique to effectively distinguish the different flow modes during the transition period in the experiments. Our experiments showed that as the temperature difference increased the slender and fat bridges presented quite different features on the evolution in their flow feature: for the former the thermocapillary convection transformed from a steady and axisymmetric pattern directly into an oscillatory one; but for the latter a transition flow status, characterized by an axial asymmetric steady convection, appeared before reaching the oscillatory mode. Experimental observations agree with the results of numerical simulations and it is obvious that the volume of liquid bridge is a sensitive geometric parameter. In addition, at the initial stage of the oscillation, for the former a rotating oscillatory convection with azimuthal wave number m = 1 was observed while for the latter a pulsating oscillatory pattern with azimuthal wave number m = 2 emerged, and then with further increase of the temperature difference, the pulsating oscillatory convection with azimuthal wave number m = 2 evolved into a rotating oscillatory pattern with azimuthal wave number m = 2.

Graphite intercalation compounds under pressure

Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are energetically competitive over an intermediate range of pressures, we show that the high pressure system ($\gtrsim 18$ GPa) is unstable towards the formation of a novel class of layered structures, with the most stable compound involving carbon sheets containing five- and eight-membered rings. As well as discussing the energetics of the different classes of low enthalpy structures, we comment on the electronic structure of the high pressure compound and its implications for superconductivity.

Antiguo Oriente: Cuadernos del Centro de Estudios de Historia del Antiguo Oriente, 2006, n° 4 (número completo)

How old is the Kingdom of Edom? A review of new evidence and recent discussion / Eveline Van Der Steen ; Piotr Bienkowski -- A problem of pedubasts? / Dan´El Kahn -- Le ciel selon l´Hymne Orphique à Ouranos et selon des textes funéraires égyptiens (PT, CT, BD): une brève comparaison préliminaire / Amanda–Alice Marvelia -- An epigraphic reanalysis of Two Stelae from Firs Intermediate Period Dendera in the Cairo Museum / Tracy Musacchio -- Mass production in Mesopotamia / Morris Silver -- Iron Age “negative” pottery: a reassessment / Juan Manuel Tebes -- The Cordage from the 2001- Season of the excavations at Berenike (Egyptian Red Sea Coast): preliminary results / André J. Veldmeijer -- Article review. Carr, David M., Writing of the Tablet of the Heart: origins of scripture and literature / Itamar Singer -- Reseñas bibliográficas -- Política editorial

Evaluación de cinco líneas de sorgo (ADIN 2000) por tolerancia a insectos y enfermedades

El estudio se realizó en la estación experimental N° 2 del Centro Nacional de Tecnología Agropecuaria y forestal (CENTA), ubicado en el valle de San Andrés, departamento de la libertad, durante los meses de septiembre a diciembre de 2001 y enero de 2002. El objetivo de esta investigación fue la evaluación de cinco líneas de sorgo del vivero ADIN 2000, por su tolerancia a insectos y enfermedades. A través de muestreos semanales se pudo identificar y evaluar la incidencia y severidad del gusano cogollero (Spodoptera trugiperda), que fue el insecto con mayor presencia. Otros insectos como Mosquita roja (Ce/ama sorghiella), Barrenaw dor ( Diatraea sp) y Chinches de la panoja, se presentaron en baw jas poblaciones que no ameritaron su evaluación. Las medias sobre incidencia del daño de cogollero no presentaron diferencias significativas , aunque los tratamientos 2, 4 y 6 (94 CW 5045, 99 BD 32726/98 CD/87y RCV respectivamente), presentaron una menor severidad de daño. Las enfermedades mas comunes que se presentaron en todos los tratamientos fueron el tizón foliar (Helminthosporium sp) y la roya (Puccinia sp), las cuales se presentaron con mayor incidencia durante la fase reproductiva de los diferentes materiales evaluados. El rendimiento de las líneas estudiadas, no presentó difew rancias significativas entre ellas. Solamente el testigo RCV, con menor media de rendimiento. Se recomienda tomar en cuentas las líneas 94 CW 5045 y 99 BD 32726198 CD/87, en programas de mejoramiento en búsqueda de la resistencia a insectos y enfermedades.

Contos da Câmara : depoimentos de servidores nos 180 anos do Legislativo

Reúne depoimentos de servidores da Câmara do Deputados sobre os acontecimentos que marcaram a história do parlamento brasileiro a partir da segunda metade do século XX. Coletados pelo Núcleo de História Oral da Câmara durante as comemorações dos 180 anos do Poder Legislativo em 2003, os textos retratam a realidade dos primeiros anos vividos no Planalto Central: a carência de infra-estrutura, a falta de opção de atividades de lazer e o profundo sentimento de saudade da antiga capital da República. Mas também levam a reminiscências de momentos divertidos, curiosidades e reflexões animadas e esperançosas sobre a mudança da capital para Brasília. O ponto alto são as experiências vivenciadas nos prédios do Congresso Nacional, a lembrança dos amigos, dos colegas e, especialmente, dos fatos marcantes, que sublinham as significativas mudanças nas rotinas de trabalho da Instituição para se adequar à modernização e às novas exigências da sociedade, no contexto de acontecimentos políticos que modificaram seguidas vezes o cenário do país.

Contos da Câmara 2 : depoimentos de servidores nos 180 anos do Legislativo

Reúne depoimentos de servidores da Câmara do Deputados sobre os acontecimentos que marcaram a história do parlamento brasileiro a partir da segunda metade do século XX. Coletados pelo Núcleo de História Oral da Câmara durante as comemorações dos 180 anos do Poder Legislativo em 2003, os textos retratam a realidade dos primeiros anos vividos no Planalto Central: a carência de infra-estrutura, a falta de opção de atividades de lazer e o profundo sentimento de saudade da antiga capital da República. Mas também levam a reminiscências de momentos divertidos, curiosidades e reflexões animadas e esperançosas sobre a mudança da capital para Brasília. O ponto alto são as experiências vivenciadas nos prédios do Congresso Nacional, a lembrança dos amigos, dos colegas e, especialmente, dos fatos marcantes, que sublinham as significativas mudanças nas rotinas de trabalho da Instituição para se adequar à modernização e às novas exigências da sociedade, no contexto de acontecimentos políticos que modificaram seguidas vezes o cenário do país.

Escolas do Legislativo, escolas de democracia

Traz os conceitos e os objetivos de uma escola do Legislativo, as interações e os desafios da educação não escolar. As escolas de governo, as universidades corporativas, as organizações não governamentais, os institutos e fundações político-partidárias e os desafios enfrentados. A experiência do Parlamento Jovem - a simulação parlamentar como instrumento de educação para a democracia. A missão pedagógica das escolas do Legislativo, e considerações sobre o futuro do sistema de educação do Legislativo.

O papel das TICs na institucionalização das democracias : um estudo sobre a informatização dos órgãos legislativos na América do Sul com destaque para o Brasil

Análise comparativa dos web sites dos órgãos legislativos sul-americanos, com destaque para o Brasil.