C-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds in liquid amides investigated by Monte Carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and N-H ... O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ... O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This Interaction is particularly important in the structure of MF. The intensity of the N-H ... O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. (C) 1997 John Wiley & Sons, Inc.

Relation between speaking space of the /s/ sound and freeway space in dentate and edentate subjects.

The purpose of this study is to assess the relation between the speaking space of the /s/ sound and the freeway space in two subject groups. One group had natural dentition (Group I, n = 61) and the other comprised complete denture wearers (Group II, n = 33). The analysis was done by means of a jaw-tracking device (K6-I Diagnostic System, Myotronics Research Inc., Seattle, WA, USA). Freeway space was determined by asking the subjects to occlude from the postural rest position. Speaking space of /s/ was measured during the pronunciation of the word seis and comprised the mean distance from the /s/ speaking position to maximal intercuspation. A weak correlation was found between the speaking space of /s/ and the freeway space in Group I (r = 0.41, p < 0.01), but in Group II, the correlation was stronger (r = 0.75, p < 0.01). The speaking space of /s/ and freeway space were different in Group I, but statistically similar in Group II (paired t-test, alpha = 0.05). It can be suggested that anatomic changes following prosthetic procedures caused a functional adaptation which resulted in more similar values for the speaking space of /s/ and the freeway space.

Self-assembly of metallosupramolecules directed by (N-H)(2)center dot center dot center dot SCN-M (M = Co, Ni), C-H center dot center dot center dot pi and pi-pi synthons

This work deals with the synthesis, spectroscopic and structural investigation of pyrazolyl complexes of the type trans-[M(NCS)(2)(HPz)(4)] {M=Co (1), Ni (2); HPz=pyrazole}. Single crystal X-ray studies on 1 and 2 reveal the formation of similar supramolecular arrangements derived from self-assembly of monomers linked together through intermolecular N-H center dot center dot center dot SCN hydrogen bonds, C-H center dot center dot center dot pi interactions and pi-pi stacking. (c) 2005 Elsevier B.V. All rights reserved.

EthoSeq: A tool for phylogenetic analysis and data mining in behavioral sequences

This article introduces the software program called EthoSeq, which is designed to extract probabilistic behavioral sequences (tree-generated sequences, or TGSs) from observational data and to prepare a TGS-species matrix for phylogenetic analysis. The program uses Graph Theory algorithms to automatically detect behavioral patterns within the observational sessions. It includes filtering tools to adjust the search procedure to user-specified statistical needs. Preliminary analyses of data sets, such as grooming sequences in birds and foraging tactics in spiders, uncover a large number of TGSs which together yield single phylogenetic trees. An example of the use of the program is our analysis of felid grooming sequences, in which we have obtained 1,386 felid grooming TGSs for seven species, resulting in a single phylogeny. These results show that behavior is definitely useful in phylogenetic analysis. EthoSeq simplifies and automates such analyses, uncovers much of the hidden patterns of long behavioral sequences, and prepares this data for further analysis with standard phylogenetic programs. We hope it will encourage many empirical studies on the evolution of behavior.

Comparative studies of the sample decomposition of green and roasted coffee for determination of nutrients and data exploratory analysis

The contents of some nutrients in 35 Brazilian green and roasted coffee samples were determined by flame atomic absorption spectrometry (Ca, Mg, Fe, Cu, Mn, and Zn), flame atomic emission photometry (Na and K) and Kjeldahl (N) after preparing the samples by wet digestion procedures using i) a digester heating block and ii) a conventional microwave oven system with pressure and temperature control. The accuracy of the procedures was checked using three standard reference materials (National Institute of Standards and Technology, SRM 1573a Tomato Leaves, SRM 1547 Peach Leaves, SRM 1570a Trace Elements in Spinach). Analysis of data after application of t-test showed that results obtained by microwave-assisted digestion were more accurate than those obtained by block digester at 95% confidence level. Additionally to better accuracy, other favorable characteristics found were lower analytical blanks, lower reagent consumption, and shorter digestion time. Exploratory analysis of results using Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA) showed that Na, K, Ca, Cu, Mg, and Fe were the principal elements to discriminate between green and roasted coffee samples. ©2007 Sociedade Brasileira de Química.

The Brazilian Seismographic Integrated Systems (BRASIS): Infrastructure and data management

In geophysics and seismology, raw data need to be processed to generate useful information that can be turned into knowledge by researchers. The number of sensors that are acquiring raw data is increasing rapidly. Without good data management systems, more time can be spent in querying and preparing datasets for analyses than in acquiring raw data. Also, a lot of good quality data acquired at great effort can be lost forever if they are not correctly stored. Local and international cooperation will probably be reduced, and a lot of data will never become scientific knowledge. For this reason, the Seismological Laboratory of the Institute of Astronomy, Geophysics and Atmospheric Sciences at the University of São Paulo (IAG-USP) has concentrated fully on its data management system. This report describes the efforts of the IAG-USP to set up a seismology data management system to facilitate local and international cooperation. © 2011 by the Istituto Nazionale di Geofisica e Vulcanologia. All rights reserved.

Alignment of operations strategy: Exploring the marketing interface

Purpose - The purpose of this paper is to identify factors that can help managers to overcome barriers to alignment of operations strategy at the interface with marketing. Design/methodology/approach - This objective required the application of a procedure based on strategic consensus and a deeper analysis, such that the delimitation of the study in a single case was mandatory. The strategic processes of interfacing involve managerial attributes that are subject to the influence of human aspects and, therefore, the research method used a qualitative approach. The protocol design included the following data sources: interviews, document reviews and researcher observations. The categorisation was made based on the theoretical references, the frequency of observations, common responses and information from documents. Findings - The balance between intra-functional trade-offs, joint research on the competitive context, reflections on the understanding of customer needs and operational performance, and understanding of inter-functional trade-offs were the main factors verified. They effectively support decisions associated with interface processes and promotes the integration of these processes. They can generate inputs that enable managers to achieve an appropriate balance among alternatives in light of various trade-offs. Practical implications - These factors make possible new connections between strategic processes in the context of operations and marketing functions. The formations of these strategies are aligned through a better understanding of both threats and opportunities by means of a joint analysis of the competitive context. The presented findings can be used to develop a clear definition of strategic objectives of operations and a more appropriate treatment of market needs. Originality/value - The findings from the research can be considered as new elements for promoting alignment in the formation process of the operations strategy. Little research to date has examined the operations-marketing strategic interface of companies in the context of strategic consensus. © Emerald Group Publishing Limited.

Human development and data envelopment analysis: a structured literature review

Given the importance the concept of productive efficiency has on analyzing the human development process, which is complex and multidimensional, this study conducts a literature review on the research works that have used the data envelopment analysis (DEA) to measure and analyze the development process. Therefore, we researched the databases of Scopus and Web of Science, and considered the following analysis dimensions: bibliometrics, scope, DEA models and extensions used, interfaces with other techniques, units analyzed and depth of analysis. In addition to a brief summary, the main gaps in each analysis dimension were assessed, which may serve to guide future researches. (C) 2015 Elsevier Ltd. All rights reserved.

Cone-beam evaluation of pharyngeal airway space in class I, II, and III patients

The purpose of this study is to make a 3-dimensional (3-D) evaluation of the pharyngeal airway space (PAS) in patients with class I, II, and III malocclusion. Sixty patients were evaluated. The patients were divided in 3 groups according to their occlusion classification. The volume and area of PAS were evaluated using the software Dolphin 3-D Imaging in the preoperative period for orthognathic surgery. PAS volume and area were influenced by different patterns of malocclusion. The mean volume and area for class III patients were statistically bigger than for classes I and II patients (P < .001). There was also a significant difference for volume values between class I and II patients, being the bigger volume for the class I patients (P < .05). It was possible to conclude that the class III patients presented a bigger PAS compared with classes I and II patients.

Low-carbon operations and production: putting training in perspective

The purpose of this paper is mainly to show how training may support low-carbon operations and production management in a more sustainable organizational context. Design/methodology/approach – A conceptual framework to facilitate the integration between training and low-carbon operations and production is presented. Findings – To accomplish better training in a low-carbon organization, some steps should be followed. Challenges may occur, including the necessity of collaboration across the supply chain. Research limitations/implications – The proposed framework should be applied and improved based on the actual conditions in organizations.

Dynamic Morse decompositions for semigroups of homeomorphisms and control systems

In this paper, we introduce the concept of dynamic Morse decomposition for an action of a semigroup of homeomorphisms. Conley has shown in [5, Sec. 7] that the concepts of Morse decomposition and dynamic Morse decompositions are equivalent for flows in metric spaces. Here, we show that a Morse decomposition for an action of a semigroup of homeomorphisms of a compact topological space is a dynamic Morse decomposition. We also define Morse decompositions and dynamic Morse decompositions for control systems on manifolds. Under certain condition, we show that the concept of dynamic Morse decomposition for control system is equivalent to the concept of Morse decomposition.

Thermoeconomic analysis method for optimization of combined heat and power systems

This article presents an thermoeconomic analysis of cogeneration plants, applied as a rational technique to produce electric power and saturated steam. The aim of this new methodology is the minimum exergetic manufacturing cost (EMC), based on the Second Law of Thermodynamics. The decision variables selected for the optimization are the pressure and the temperature of the steam leaving the boiler in the case of using steam turbine, and the pressure ratio, turbine exhaust temperature and mass flow in the case of using gas turbines. The equations for calculating the capital costs of the components and products are formulated as a function of these decision variables. An application of the method using real data of a multinational chemical industry located in São Paulo state is presented. The conditions which establish the minimum cost are presented as finals conclusions.

Effects of Gestational and Lactational Fenvalerate Exposure on Immune and Reproductive Systems of Male Rats

The aim of this study was to determine the consequent reproductive developmental and immunotoxic effects due to exposure to fenvalerate during pregnancy and lactation in male offspring of maternal-treated rats. Pregnant rats were treated daily by oral gavage with 40 or 80 mg/kg of fenvalerate or corn oil (vehicle, control), from d 12 of pregnancy to d 21 of lactation. Immune and reproductive developmental effects were assessed in male offspring at postnatal days (PND) 40 (peripuberty), 60 (postpuberty), and 90 (sexual maturity). Treatment with the higher dose (80 mg/kg) resulted in convulsive behavior, hyperexcitability, and mortality in 45% of the dams. Fenvalerate was detected in the fetus due to placental transfer, as well as in pups due to breast-milk ingestion, persisting in male offspring until PND 40 even though pesticide treatment was terminated on PND 20. However, fenvalerate did not produce marked alterations in age of testicular descent to the scrotum and prepucial separation, parameters indicative of puberty initiation. In contrast, at puberty, there was a reduction in testicular weight and sperm production in male offspring of maternal-treated rats. At adulthood, the sperm counts and fertility did not differ between control and treated groups. Testosterone levels were not changed at any time during reproductive development. Similarly, no apparent exposure-related effects were detected in the histological structures of the lymphohematopoietic system. Data indicate that fenvalerate, in this experimental model, interfered with initial development of the male reproductive system, but that these effects on sperm production or fertility did not persist into adulthood. There was no apparent evidence that fenvalerate altered testosterone levels or produced a disruption in male endocrine functions.

Thermoeconomic analysis method for optimization of combined heat and power systems. Part I

This article presents a thermoeconomic analysis of cogeneration plants, applied as a rational technique to produce electric power and saturated steam. The aim of this new methodology is the minimum Exergetic Production Cost (EPC), based on the Second Law of Thermodynamics. The variables selected for the optimization are the pressure and the temperature of the steam leaving the boiler in the case of using steam turbine, and the pressure ratio, turbine exhaust temperature and mass flow in the case of using gas turbines. The equations for calculating the capital costs of the components and products are formulated as a function of these decision variables. An application of the method using real data of a multinational chemical industry located in São Paulo state is presented. The conditions which establish the minimum cost are presented as final output. (C) 2003 Elsevier Ltd. All rights reserved.

Usage of enterprise modeling processes and information systems design to forecast demand

Managing the great complexity of enterprise system, due to entities numbers, decision and process varieties involved to be controlled results in a very hard task because deals with the integration of its operations and its information systems. Moreover, the enterprises find themselves in a constant changing process, reacting in a dynamic and competitive environment where their business processes are constantly altered. The transformation of business processes into models allows to analyze and redefine them. Through computing tools usage it is possible to minimize the cost and risks of an enterprise integration design. This article claims for the necessity of modeling the processes in order to define more precisely the enterprise business requirements and the adequate usage of the modeling methodologies. Following these patterns, the paper concerns the process modeling relative to the domain of demand forecasting as a practical example. The domain of demand forecasting was built based on a theoretical review. The resulting models considered as reference model are transformed into information systems and have the aim to introduce a generic solution and be start point of better practical forecasting. The proposal is to promote the adequacy of the information system to the real needs of an enterprise in order to enable it to obtain and accompany better results, minimizing design errors, time, money and effort. The enterprise processes modeling are obtained with the usage of CIMOSA language and to the support information system it was used the UML language.