Synthesis and structural studies of bis(1,10-phenanthrolinethiocyanatemercury) tetracarbonyliron

The bis(1,10-phenanthrolinethiocyanatemercury)tetracarbonyliron was prepared from bis(thiocyanatemercury)tetracarbonyliron and 1,10-phenanthroline and crystallized from hot acetone solution as [Fe(CO)4(HgSCN)2(phen)2]·C3H6O, which was subjected to a full IR and X-ray crystallographic characterization. The iron atom is octahedrally coordinated by four carbonyl groups and two mercury atoms in cis positions. The coordination geometry of the mercury atoms is a distorted square-based pyramid since each one is coordinated to one iron, one sulphur, one mercury and two nitrogen atoms. The FeHg distances are 2.549(3) and 2.564(3) Å, and the HgFeHg angle is 78.01(9)°. © 1992.

Combining genetic algorithm and simulated annealing: A molecular geometry optimization study

We introduce a new hybrid approach to determine the ground state geometry of molecular systems. Firstly, we compared the ability of genetic algorithm (GA) and simulated annealing (SA) to find the lowest energy geometry of silicon clusters with six and 10 atoms. This comparison showed that GA exhibits fast initial convergence, but its performance deteriorates as it approaches the desired global extreme. Interestingly, SA showed a complementary convergence pattern, in addition to high accuracy. Our new procedure combines selected features from GA and SA to achieve weak dependence on initial parameters, parallel search strategy, fast convergence and high accuracy. This hybrid algorithm outperforms GA and SA by one order of magnitude for small silicon clusters (Si6 and Si10). Next, we applied the hybrid method to study the geometry of a 20-atom silicon cluster. It was able to find an original geometry, apparently lower in energy than those previously described in literature. In principle, our procedure can be applied successfully to any molecular system. © 1998 Elsevier Science B.V.

Reinterpretation of Malvinoconularia cahuanotensis (Braniša and Vaněk) from the Devonian Altiplano and Western Andean Cordillera, Bolivia, South America

The holotype of Malvinoconularia cahuanotensis (Braniša and Vaněk) (Devonian, Bolivia), the type species of the monospecific genus Malvinoconularia Babcock et al., is redescribed and refigured. M. cahuanotensis exhibits several gross morphological features that together are uniquely shared with Reticulaconularia baini (Babcock and Feldmann). In both taxa, the transverse ribs are nodose, the inter-spaces bear longitudinal ridges (bars or crests) that are collinear (line up) across the transverse ribs, and the longitudinal centerline (midline) of the faces is marked by a subdued ridge. Additionally, the two species may also be similar in the anatomy and external ornament of the corner sulcus. The slightly undulose geometry of the transverse ribs of M. cahuanotensis also is exhibited by certain specimens of Reticulaconularia; however, whether this feature is primary or taphonomic in origin is unclear at present. Together, these similarities suggest that the genus Malvinoconularia probably is a junior synonym of the genus Reticulaconularia. © Asociación Paleontológica Argentina.

Unbiased approach to diagnose the nutrient status of red guava (Psidium guajava)

Fertilization of guava relies on soil and tissue testing. The interpretation of tissue test is currently conducted by comparing nutrient concentrations or dual ratios with critical values or ranges. The critical value approach is affected by nutrient interactions. Nutrient interactions can be described by dual ratios where two nutrients are compressed into a single expression or a ternary diagrams where one redundant proportion can be computed by difference between 100% and the sum of the other two. There are D(D-1) possible dual ratios in a D-parts composition and most of them are thus redundant. Nutrients are components of a mixture that convey relative, not absolute information on the composition. There are D-1 balances between components or ingredients in any mixture. Compositional data are intrinsically redundant, scale dependent and non-normally distributed. Based on the principles of equilibrium and orthogonality, the nutrient balance concept projects D-1 isometric log ratio (ilr) coordinates into the Euclidean space. The D-1 balances between groups of nutrients are ordered to reflect knowledge in plant physiology, soil fertility and crop management. Our objective was to evaluate the ilr approach using nutrient data from a guava orchard survey and fertilizer trials across the state of São Paulo, Brazil. Cationic balances varied widely between orchards. We found that the Redfield N/P ratio of 13 was critical for high guava yield. We present guava yield maps in ternary diagrams. Although the ratio between nutrients changing in the same direction with time is often assumed to be stationary, most guava nutrient balances and dual ratios were found to be non-stationary. The ilr model provided an unbiased nutrient diagnosis of guava. © ISHS.

A method for the geometric standardization of intraoral radiographs for long-term follow up of replanted teeth: A case report

The interpretation of the set of radiographs taken during the follow-up period after tooth replantation might pose several difficulties, especially the inability to adequately reproduce the projection geometry of the exposures. This article describes a method for the geometric standardization of intraoral radiographs using a custom-made apparatus comprising a film-holder attached to an occlusal splint for the long-term follow up of dentoalveolar trauma. The method was applied in a patient who suffered an avulsion of the maxillary central incisors and had the teeth replanted after 4 h in saline storage. Endodontic treatment started 7 days after the trauma with changes of a calcium hydroxide intracanal medication every 15 days in the first 2 months and thereafter at 30-day intervals for 8 months. Root canal filling was carried out after this period. The radiographic exposures taken at the follow-up visits were standardized to identify the possible alterations during the repair process, such as root resorptions. A maxillary arch impression was made with alginate, and the model was cast in stone for fabrication of an acetate occlusal splint. The custom-made apparatus used for standardization of the radiographic exposures was fabricated by fixing a Rinn X-C-P film-holder and a 5-mm-long piece of 0.7-mm orthodontic wire to the occlusal splint with autopolymerized acrylic resin. Radiographs were taken at 4-month intervals, starting 10 months after replantation up to 76 months. The images were digitized and analysed using the Digora system. The length of the central incisors was determined to verify the reproduction of the projection geometry of the exposures and the orthodontic wire served to assess accuracy during length estimations in the radiographs. The method described in this article for geometric standardization of intraoral radiographs provided a consistent reproduction of the geometric exposure parameters, being indicated for use in the radiographic follow up of cases of dentoalveolar trauma. © 2012 John Wiley & Sons A/S.

Origin and impact of the oldest metazoan bioclastic sediments

The emergence of soft-bodied metazoans and the radiation of the earliest skeletal organisms substantially changed the ecological dynamics of Ediacaran environments, leading to the genesis of biogenic hard-part deposits for the fi rst time in Earth's history. The impact of bioclast origin on sedimentary processes is analyzed herein, focusing on the sedimentology and taphonomy of shell concentrations dominated by the Ediacaran index fossil Cloudina from the Itapucumí Group, Paraguay. Skeletal concentrations include both dense accumulations of parautochthonous, disarticulated specimens (Type 1 deposits) and in situ specimens preserved as loosely packed assemblages (Type 2 deposits). At that time, Cloudina was the critical source of durable biomineralized hard parts in an environment nearly free of other bioclasts. The simple fabric and geometry of these accumulations are typical of Cambrian-style shell beds. Despite their Precambrian age, these deposits indicate that the establishment of the Phanerozoic style of marine substrates and preservation in early shell beds was determined more by the acquisition of hard parts than by environmental changes. © 2013 Geological Society of America.

Hydrogen bonding donation of N-methylformamide with dimethylsulfoxide and water

20% N-methylformamide (NMF) mixtures with water and with dimethylsulfoxide (DMSO) have been studied. A comparison between the hydrogen bonding (H-bond) donation of N-methylformamide with both solvents in the mixtures is presented. Results of radial distribution functions, pair distribution energies, molecular dipole moment correlation, and geometry of the H-bonded species in each case are shown. The results indicate that the NMF-solvent H-bond is significantly stronger with DMSO than with water. The solvation shell is best organized in the DMSO mixture than in the aqueous one. © 2013 Elsevier B.V. All rights reserved.

Stable singularities of co-rank one quasi homogeneous map germs from (ℂn+1, 0) to (ℂn, 0), n = 2, 3

In this article, we investigate the geometry of quasi homogeneous corank one finitely determined map germs from (ℂn+1, 0) to (ℂn, 0) with n = 2, 3. We give a complete description, in terms of the weights and degrees, of the invariants that are associated to all stable singularities which appear in the discriminant of such map germs. The first class of invariants which we study are the isolated singularities, called 0-stable singularities because they are the 0-dimensional singularities. First, we give a formula to compute the number of An points which appear in any stable deformation of a quasi homogeneous co-rank one map germ from (ℂn+1, 0) to (ℂn, 0) with n = 2, 3. To get such a formula, we apply the Hilbert's syzygy theorem to determine the graded free resolution given by the syzygy modules of the associated iterated Jacobian ideal. Then we show how to obtain the other 0-stable singularities, these isolated singularities are formed by multiple points and here we use the relation among them and the Fitting ideals of the discriminant. For n = 2, there exists only the germ of double points set and for n = 3 there are the triple points, named points A1,1,1 and the normal crossing between a germ of a cuspidal edge and a germ of a plane, named A2,1. For n = 3, there appear also the one-dimensional singularities, which are of two types: germs of cuspidal edges or germs of double points curves. For these singularities, we show how to compute the polar multiplicities and also the local Euler obstruction at the origin in terms of the weights and degrees. © 2013 Pushpa Publishing House.

Analysis of the lightning attractive radius of power transmission lines through the use of a physically-oriented model

Models of different degrees of complexity are found in the literature for the estimation of lightning striking distances and attractive radius of objects and structures. However, besides the oversimplifications of the physical nature of the lightning discharge on which most of them are based, till recently the tridimensional structure configuration could not be considered. This is an important limitation, as edges and other details of the object affect the electric field and, consequently, the upward leader initiation. Within this context, the Self-consistent leader initiation and propagation model (SLIM) proposed by Becerra and Cooray is state-of-the-art leader inception and propagation leader model based on the physics of leader discharges which enables the tridimensional geometry of the structure to be taken into account. In this paper, the model is used for estimating the striking distance and attractive radius of power transmission lines. The results are compared with those obtained from the electrogeometric and Eriksson's models. © 2003-2012 IEEE.

Estudo experimental da interação fluido-estrutura em um modelo de válvula de compressor de refrigeração

Pós-graduação em Engenharia Mecânica - FEIS

Superconducting State of a Disk with a Pentagonal/Hexagonal Trench/Barrier

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Binding of antioxidant flavone isovitexin to human serum albumin investigated by experimental and computational assays

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A note on pairs of regular foliations on the solid torus

We discuss the geometry of the pair of foliations on a solid torus given by the Reeb foliation together with discs transverse to the boundary of the torus.

Índice geométrico e perda de carga localizada em conexões de emissores "online"

The objective of this research is to present a study on a relationship between the local head loss in connection of emitters in pipes with different diameters used in drip irrigation, with the online geometry of the emitter connectors, that allows an easy quantification of such head loss regarding of the size of the connectors. The experiment was carried out according to the Reynolds Numbers at a turbulent flow interval, obtained by the variation of the pipe outflow at a constant temperature of water. The results indicated that the friction factor of the Darcy-Weisbach equation can be estimated by the Blasius equation with the coefficients b = 0.300 and m = 0.25, for the above mentioned pipes. The head losses produced by the connections of the emitters, in relation to the pipe without emitter, was of 62%. A relationship between the kinetic load coefficient (K) and the index of blockage (IO) provoked by the online connector is presented by an algebraic equation which shows a coefficient of adjustment of approximately 96%.

Contact properties of surfaces in r-3 with corank 1 singularities

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)