Structural definition of the low-temperature phase transition of tris(ethane-1,2-diamine)zinc(II) dinitrate

The 93 K X-ray crystal structure of tris(ethane-1,2-diamine)zinc(II) dinitrate is reported. As predicted by the spectroscopic studies of other workers, there is a reversible phase transition of the structure at low temperature. We have determined this temperature to be 143 K. The structure at this temperature and below resembles that of the room temperature structure, except the crystallographic D-3 symmetry of the complex cation (296 K) is lowered to C-2 ( below 144 K) by subtle changes in cation-anion hydrogen bonding. No change in the conformation of the cation or its bond lengths and angles was found.

A crise do transporte a??reo no Brasil: 2006-2007

Este estudo de caso aborda a crise vivida pelo setor de transporte a??reo brasileiro nos anos de 2006 e 2007. Deflagrada por um acidente de vulto, a crise teve como protagonistas os controladores de tr??fego a??reo, que, sob suspeita de falha funcional e comunica????o dif??cil com as autoridades do setor, reagiram por meio de uma estrat??gia de opera????o-padr??o (greve branca). Essa situa????o, somada ?? escassez de pessoal, provocou, de novembro de 2006 at?? meados de 2007, o descontrole operacional dos principais aeroportos do pa??s, com grandes preju??zos aos usu??rios. Um novo acidente a??reo, no decorrer da crise, agravou ainda mais a situa????o do setor, expondo defici??ncias estruturais e profissionais ?? opini??o p??blica brasileira, em uma ??rea at?? ent??o considerada segura. O caso relata as tentativas de equacionamento da crise por parte das autoridades respons??veis pela pol??tica de transporte a??reo, frente ao descontentamento e ??s reivindica????es dos controladores de tr??fego a??reo e ?? indigna????o da sociedade. O objetivo do estudo de caso ?? ilustrar uma situa????o de crise e de processo de negocia????o, tendo sido originalmente utilizado em uma oficina sobre negocia????es no setor p??blico. O caso pode ser utilizado como material de apoio em cursos que abordem, entre outros, os seguintes t??picos: negocia????o, gest??o de crises, comunica????o e planejamento estrat??gico

Análise espacial do padrão de introdução e disseminação da dengue nos municípios do Espírito Santo

O número de municípios infestados pelo Aedes aegypti no Estado do Espírito Santo vem aumentando gradativamente, levando a altas taxas de incidência de dengue ao longo dos anos. Apesar das tentativas de combate à doença, esta se tornou uma das maiores preocupações na saúde pública do Estado. Este estudo se propõe a descrever a dinâmica da expansão da doença no Estado a partir da associação entre variáveis ambientais e populacionais, utilizando dados operacionalizados por meio de técnicas de geoprocessamento. O estudo utilizou como fonte de dados a infestação pelo mosquito vetor e o coeficiente de incidência da doença, as distâncias rodoviárias intermunicipais do Estado, a altitude dos municípios e as variáveis geoclimáticas (temperatura e suficiência de água), incorporadas a uma ferramenta operacional, as Unidades Naturais do Espírito Santo (UNES), representadas em um único mapa operacionalizado em Sistema de Informação Geográfica (SIG), obtido a partir do Sistema Integrado de Bases Georreferenciadas do Estado do Espírito Santo. Para análise dos dados, foi realizada a Regressão de Poisson para os dados de incidência de dengue e Regressão Logística para os de infestação pelo vetor. Em seguida, os dados de infestação pelo mosquito e incidência de dengue foram georreferenciados, utilizando como ferramenta operacional o SIG ArcGIS versão 9.2. Observou-se que a pluviosidade é um fator que contribui para o surgimento de mosquito em áreas não infestadas. Altas temperaturas contribuem para um alto coeficiente de incidência de dengue nos municípios capixabas. A variável distância em relação a municípios populosos é um fator de proteção para a incidência da doença. A grande variabilidade encontrada nos dados, que não é explicada pelas variáveis utilizadas no modelo para incidência da doença, reforça a premissa de que a dengue é condicionada pela interação dinâmica entre muitas variáveis que o estudo não abordou. A espacialização dos dados de infestação pelo mosquito e incidência de dengue e as Zonas Naturais do ES permitiu a visualização da influência das variáveis estatisticamente significantes nos modelos utilizados no padrão da introdução e disseminação da doença no Estado.

An outline of military technological dynamics as restraints for acquisition, international cooperation and domestic technological development

The expectation that technological returns from defense expenditure through acquisition, international cooperation and domestic research would further national development underappreciates the different technological dynamic of the armed services. This paper outlines the technological dynamic the stems from fighting in the air, at sea and on land, exemplifying consequences for the case of acquisition.

Molecular dynamics computer simulation of scratch resistance testing of polymers: visualization

Experimental scratch resistance testing provides two numbers: the penetration depth Rp and the healing depth Rh. In molecular dynamics computer simulations, we create a material consisting of N statistical chain segments by polymerization; a reinforcing phase can be included. Then we simulate the movement of an indenter and response of the segments during X time steps. Each segment at each time step has three Cartesian coordinates of position and three of momentum. We describe methods of visualization of results based on a record of 6NX coordinates. We obtain a continuous dependence on time t of positions of each of the segments on the path of the indenter. Scratch resistance at a given location can be connected to spatial structures of individual polymeric chains.

Polymer indentation with mesoscopic molecular dynamics

Indentation tests are used to determine the hardness of a material, e.g., Rockwell, Vickers, or Knoop. The indentation process is empirically observed in the laboratory during these tests; the mechanics of indentation is insufficiently understood. We have performed first molecular dynamics computer simulations of indentation resistance of polymers with a chain structure similar to that of high density polyethylene (HDPE). A coarse grain model of HDPE is used to simulate how the interconnected segments respond to an external force imposed by an indenter. Results include the time-dependent measurement of penetration depth, recovery depth, and recovery percentage, with respect to indenter force, indenter size, and indentation time parameters. The simulations provide results that are inaccessible experimentally, including continuous evolution of the pertinent tribological parameters during the entire indentation process.

Simulating scratch behavior of polymers with mesoscopic molecular dynamics

Part replacement and repair is needed in structures with moving parts because of scratchability and wear. In spite of some accumulation of experimental evidence, scratch resistance is still not well understood. We have applied molecular dynamics to study scratch resistance of amorphous polymeric materials through computer simulations. As a first approach, a coarse grain model was created for high density polyethylene at the mesoscale. We have also extended the traditional approach and used real units rather than reduced units (to our knowledge, for the first time), which enable an improved quantification of simulation results. The obtained results include analysis of penetration depth, residual depth and recovery percentage related to indenter force and size. Our results show there is a clear effect from these parameters on the tribological properties. We also discuss a "crooked smile" effect on the scratched surface and the reasons for its appearance.

Pectus Excavatum postsurgical outcome based on preoperative soft body dynamics simulation

Pectus excavatum is the most common congenital deformity of the anterior chest wall, in which an abnormal formation of the rib cage gives the chest a caved-in or sunken appearance. Today, the surgical correction of this deformity is carried out in children and adults through Nuss technic, which consists in the placement of a prosthetic bar under the sternum and over the ribs. Although this technique has been shown to be safe and reliable, not all patients have achieved adequate cosmetic outcome. This often leads to psychological problems and social stress, before and after the surgical correction. This paper targets this particular problem by presenting a method to predict the patient surgical outcome based on pre-surgical imagiologic information and chest skin dynamic modulation. The proposed approach uses the patient pre-surgical thoracic CT scan and anatomical-surgical references to perform a 3D segmentation of the left ribs, right ribs, sternum and skin. The technique encompasses three steps: a) approximation of the cartilages, between the ribs and the sternum, trough b-spline interpolation; b) a volumetric mass spring model that connects two layers - inner skin layer based on the outer pleura contour and the outer surface skin; and c) displacement of the sternum according to the prosthetic bar position. A dynamic model of the skin around the chest wall region was generated, capable of simulating the effect of the movement of the prosthetic bar along the sternum. The results were compared and validated with patient postsurgical skin surface acquired with Polhemus FastSCAN system

Network dynamics in scientific knowledge acquisition: an analysis in three public universities in the state of Bahia

This paper aims to cast some light on the dynamics of knowledge networks in developing countries by analyzing the scientific production of the largest university in the Northeast of Brazil and its influence on some of the remaining regional research institutions in the state of Bahia. Using a methodology test to be employed in a larger project, the Universidade Federal da Bahia (UFBA) (Federal University of Bahia), the Universidade do Estado da Bahia (Uneb) (State of Bahia University) and the Universidade Estadual de Santa Cruz (Uesc)'s (Santa Cruz State University) scientific productions are discussed in one of their most traditionally expressive sectors in academic production - namely, the field of chemistry, using social network analysis of co-authorship networks to investigate the existence of small world phenomena and the importance of these phenomena in research performance in these three universities. The results already obtained through this research bring to light data of considerable interest concerning the scientific production in unconsolidated research universities. It shows the important participation of the UFBA network in the composition of the other two public universities research networks, indicating a possible occurrence of small world phenomena in the UFBA and Uesc networks, as well as the importance of individual researchers in consolidating research networks in peripheral universities. The article also hints that the methodology employed appears to be adequate insofar as scientific production may be used as a proxy for scientific knowledge.

A System Dynamics-Based Simulation Experiment for Testing Mental Model and Performance Effects of Using the Balanced Scorecard

This study develops a theoretical model that explains the effectiveness of the balanced scorecard approach by means of a system dynamics and feedback learning perspective. Presumably, the balanced scorecard leads to a better understanding of context, allowing managers to externalize and improve their mental models. We present a set of hypotheses about the influence of the balanced scorecard approach on mental models and performance. A test based on a simulation experiment that uses a system dynamics model is performed. The experiment included three types of parameters: financial indicators; balanced scorecard indicators; and balanced scorecard indicators with the aid of a strategy map review. Two out of the three hypotheses were confirmed. It was concluded that a strategy map review positively influences mental model similarity, and mental model similarity positively influences performance.

A system dynamics-based simulation

This study develops a theoretical model that explains the effectiveness of the balanced scorecard approach by means of a system dynamics and feedback learning perspective. Presumably, the balanced scorecard leads to a better understanding of context, allowing managers to externalize and improve their mental models. We present a set of hypotheses about the influence of the balanced scorecard approach on mental models and performance. A test based on a simulation experiment that uses a system dynamics model is performed. The experiment included three types of parameters: financial indicators; balanced scorecard indicators; and balanced scorecard indicators with the aid of a strategy map review. Two out of the three hypotheses were confirmed. It was concluded that a strategy map review positively influences mental model similarity, and mental model similarity positively influences performance.

Strategy Lab Experiences: Bathtub Dynamics

As the world changes ever faster, managers increasingly recognize the complexity and turbulence of the business systems in which they are embedded. The management problems are dynamic, while the dynamic complexity comes frequently from few variables with circle and delays interrelations that introduce nonlinearities.The present paper describes a research conducted in Portugal with two different groups - one, academic; the other, professional - where we explored the subjects’ understanding of some basic systems thinking concepts such as stock-flow relationship, feedback processes and time delays.

Synthesis, structure, and optical properties of an alternating calix[4]arene-based meta-linked phenylene ethynylene copolymer

Novel alternating copolymers comprising biscalix[4]arene-p-phenylene ethynylene and m-phenylene ethynylene units (CALIX-m-PPE) were synthesized using the Sonogashira-Hagihara cross-coupling polymerization. Good isolated yields (60-80%) were achieved for the polymers that show M-n ranging from 1.4 x 10(4) to 5.1 x 10(4) gmol(-1) (gel permeation chromatography analysis), depending on specific polymerization conditions. The structural analysis of CALIX-m-PPE was performed by H-1, C-13, C-13-H-1 heteronuclear single quantum correlation (HSQC), C-13-H-1 heteronuclear multiple bond correlation (HMBC), correlation spectroscopy (COSY), and nuclear overhauser effect spectroscopy (NOESY) in addition to Fourier transform-Infrared spectroscopy and microanalysis allowing its full characterization. Depending on the reaction setup, variable amounts (16-45%) of diyne units were found in polymers although their photophysical properties are essentially the same. It is demonstrated that CALIX-m-PPE does not form ground-or excited-state interchain interactions owing to the highly crowded environment of the main-chain imparted by both calix[4]arene side units which behave as insulators inhibiting main-chain pi-pi staking. It was also found that the luminescent properties of CALIX-m-PPE are markedly different from those of an all-p-linked phenylene ethynylene copolymer (CALIX-p-PPE) previously reported. The unexpected appearance of a low-energy emission band at 426 nm, in addition to the locally excited-state emission (365 nm), together with a quite low fluorescence quantum yield (Phi = 0.02) and a double-exponential decay dynamics led to the formulation of an intramolecular exciplex as the new emissive species.

Modification of MOR by desilication treatments: Structural, textural and acidic characterization

The effect of several desilication experimental parameters (base concentration, temperature and time) on the characteristics of MOR zeolite was studied. The samples were characterized by X-ray diffraction, Al-27 and Si-29 MAS-NMR, chemical analysis, and FTIR (framework vibration region). The textural characterization was made by N-2 adsorption and the acidity was evaluated by pyridine adsorption followed by FTIR and by the catalytic model reaction of n-heptane cracking. The alkaline treatments promoted the Si extraction from the zeolite framework, without considerable loss of crystallinity and, as it was envisaged, an important increase of the mesoporous structure was attained. A linear correlation between the number of framework Si per unit cell. N-Si and the asymmetric stretching wavenumber, nu(i), was observed. The acidity characterization shows that the desilicated samples exhibit practically the same acid properties than the parent HMOR zeolite. The optimum desilication conditions were those used to obtain sample M/0.2/85/2, i.e., sample treated with 0.2 M NaOH solution at 85 degrees C for 2 h.