Prediction of multilayer adsorption and capillary condensation phenomena in cylindrical mesopores

MCM-41 periodic mesoporous silicates with a high degree of structural ordering are synthesized and used as model adsorbents to study the isotherm prediction of nitrogen adsorption. The nitrogen adsorption isotherm at 77 K for a macroporous silica is measured and used in high-resolution alpha(s)-plot comparative analysis to determine the external surface area, total surface area and primary mesopore volume of the MCM-41 materials. Adsorption equilibrium data of nitrogen on the different pore size MCM-41 samples (pore diameters from 2.40 to 4.92 nm) are also obtained. Based on the Broekhoff and de Boer' thermodynamic analysis, the nitrogen adsorption isotherms for the different pore size MCM-41 samples are interpreted using a novel strategy, in which the parameters of an empirical expression, used to represent the potential of interaction between the adsorbate and adsorbent, are obtained by fitting only the multilayer region prior to capillary condensation for C-16 MCM-41. Subsequently the entire isotherm, including the phase transition, is predicted for all the different pore size MCM-41 samples without any fitting. The results show that the prediction of multilayer adsorption and total adsorbed amount are in good agreement with the experimental isotherms. The predictions of the relative pressure corresponding to capillary equilibrium (coexistence) transition agree remarkably with experimental data on the adsorption branch even for hysteretic isotherms, confirming that this is the branch appropriate for pore size distribution analysis. The impact of pore radius on the adsorption film thickness and capillary coexistence pressure is also investigated, and found to agree with the experimental data. (C) 2003 Elsevier Inc. All rights reserved.

The synthesis and X-ray crystal structure of 9-carboxyhexahydro-7-methoxy-4a,7-ethano-benzopyran-5-en-1-one

9-Carboxyhexahydro-7-methoxy-4a,7-ethano-benzopyran-5-en-1-one (1) was prepared and examined by X-ray crystallography to probe its potential as a new peptide scaffold/template. The crystal structure of the anhydride precursor 7-(2-acetoxyethyl)-4-methoxy-3a,4,7,7a-tetrahydro-4,7-ethanoisobenzofuran-1,3-dione (6) is also reported.

Variation of the pore structure of coal chars during gasification

The variation of the pore structure of several coal chars during gasification in air and carbon dioxide was studied by argon adsorption at 87 K and CO2 adsorption at 273 K. It is found that the surface area and volume of the small pores (10 Å for air gasification is constant over a wide range of conversion (>20%), while for CO2 gasification similar results are obtained using the total surface area. However, in the early stages of gasification (

Structure formation in an expanding universe : I José Plínio Baptista School of Cosmology

José Plínio Baptista School of Cosmology (1. : 2012 : Anchieta, ES). Seminário realizado no período de 14 a 19 de outubro de 2012.

Proposta de um algoritmo GPC adaptativo com baixo custo computacional

Esta dissertação propõe um algoritmo do Controlador Preditivo Generalizado (GPC) com horizonte de controle igual a um para ser aplicado em plantas industriais com modelos variantes no tempo, simples o su ficiente para ser implementado em Controlador Lógico Programável (PLC). A solução explícita do controlador é obtida em função dos parâmetros do modelo e dos parâmetros de sintonia do GPC (horizonte nal de predição hp e o fator de supressão do sinal de controle ), além das entradas e saídas presentes e passadas. A sintonia do fator de supressão e do horizonte de previsão GPC é feita através do lugar das raízes da equação característica do sistema em malha fechada, sempre que os parâmetros do modelo da planta industrial (estável ou instável em malha aberta) forem modificados.

Multi-scale modeling of the mechanical behavior of polymer-based materials

Polymers have become the reference material for high reliability and performance applications. In this work, a multi-scale approach is proposed to investigate the mechanical properties of polymeric based material under strain. To achieve a better understanding of phenomena occurring at the smaller scales, a coupling of a Finite Element Method (FEM) and Molecular Dynamics (MD) modeling in an iterative procedure was employed, enabling the prediction of the macroscopic constitutive response. As the mechanical response can be related to the local microstructure, which in turn depends on the nano-scale structure, the previous described multi-scale method computes the stress-strain relationship at every analysis point of the macro-structure by detailed modeling of the underlying micro- and meso-scale deformation phenomena. The proposed multi-scale approach can enable prediction of properties at the macroscale while taking into consideration phenomena that occur at the mesoscale, thus offering an increased potential accuracy compared to traditional methods.

Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers

We have employed molecular dynamics simulations to study the behavior of virtual polymeric materials under an applied uniaxial tensile load. Through computer simulations, one can obtain experimentally inaccessible information about phenomena taking place at the molecular and microscopic levels. Not only can the global material response be monitored and characterized along time, but the response of macromolecular chains can be followed independently if desired. The computer-generated materials were created by emulating the step-wise polymerization, resulting in self-avoiding chains in 3D with controlled degree of orientation along a certain axis. These materials represent a simplified model of the lamellar structure of semi-crystalline polymers,being comprised of an amorphous region surrounded by two crystalline lamellar regions. For the simulations, a series of materials were created, varying i) the lamella thickness, ii) the amorphous region thickness, iii) the preferential chain orientation, and iv) the degree of packing of the amorphous region. Simulation results indicate that the lamella thickness has the strongest influence on the mechanical properties of the lamella-amorphous structure, which is in agreement with experimental data. The other morphological parameters also affect the mechanical response, but to a smaller degree. This research follows previous simulation work on the crack formation and propagation phenomena, deformation mechanisms at the nanoscale, and the influence of the loading conditions on the material response. Computer simulations can improve the fundamental understanding about the phenomena responsible for the behavior of polymeric materials, and will eventually lead to the design of knowledge-based materials with improved properties.

Prediction of genetic gain from selection indices for disease resistance in papaya hybrids

In order to select superior hybrids for the concentration of favorable alleles for resistance to papaya black spot, powdery mildew and phoma spot, 67 hybrids were evaluated in two seasons, in 2007, in a randomized block design with two replications. Genetic gains were estimated from the selection indices of Smith & Hazel, Pesek & Baker, Williams, Mulamba & Mock, with selection intensity of 22.39%, corresponding to 15 hybrids. The index of Mulamba & Mock showed gains more suitable for the five traits assessed when it was used the criterion of economic weight tentatively assigned. Together, severity of black spot on leaves and on fruits, characteristics considered most relevant to the selection of resistant materials, expressed percentage gain of -44.15%. In addition, there were gains for other characteristics, with negative predicted selective percentage gain. The results showed that the index of Mulamba & Mock is the most efficient procedure for simultaneous selection of papaya hybrid resistant to black spot, powdery mildew and phoma spot.

Predicting the mechanical behavior of amorphous polymeric materials under strain through multi-scale simulation

Polymeric materials have become the reference material for high reliability and performance applications. However, their performance in service conditions is difficult to predict, due in large part to their inherent complex morphology, which leads to non-linear and anisotropic behavior, highly dependent on the thermomechanical environment under which it is processed. In this work, a multiscale approach is proposed to investigate the mechanical properties of polymeric-based material under strain. To achieve a better understanding of phenomena occurring at the smaller scales, the coupling of a finite element method (FEM) and molecular dynamics (MD) modeling, in an iterative procedure, was employed, enabling the prediction of the macroscopic constitutive response. As the mechanical response can be related to the local microstructure, which in turn depends on the nano-scale structure, this multiscale approach computes the stress-strain relationship at every analysis point of the macro-structure by detailed modeling of the underlying micro- and meso-scale deformation phenomena. The proposed multiscale approach can enable prediction of properties at the macroscale while taking into consideration phenomena that occur at the mesoscale, thus offering an increased potential accuracy compared to traditional methods.

Comparative analysis between statistical and artificial intelligence models in business failure prediction

A growing number of predicting corporate failure models has emerged since 60s. Economic and social consequences of business failure can be dramatic, thus it is not surprise that the issue has been of growing interest in academic research as well as in business context. The main purpose of this study is to compare the predictive ability of five developed models based on three statistical techniques (Discriminant Analysis, Logit and Probit) and two models based on Artificial Intelligence (Neural Networks and Rough Sets). The five models were employed to a dataset of 420 non-bankrupt firms and 125 bankrupt firms belonging to the textile and clothing industry, over the period 2003–09. Results show that all the models performed well, with an overall correct classification level higher than 90%, and a type II error always less than 2%. The type I error increases as we move away from the year prior to failure. Our models contribute to the discussion of corporate financial distress causes. Moreover it can be used to assist decisions of creditors, investors and auditors. Additionally, this research can be of great contribution to devisers of national economic policies that aim to reduce industrial unemployment.

Comparative Analysis between Statistical and Artificial Intelligence Models in Business Failure Prediction

A growing number of predicting corporate failure models has emerged since 60s. Economic and social consequences of business failure can be dramatic, thus it is not surprise that the issue has been of growing interest in academic research as well as in business context. The main purpose of this study is to compare the predictive ability of five developed models based on three statistical techniques (Discriminant Analysis, Logit and Probit) and two models based on Artificial Intelligence (Neural Networks and Rough Sets). The five models were employed to a dataset of 420 non-bankrupt firms and 125 bankrupt firms belonging to the textile and clothing industry, over the period 2003–09. Results show that all the models performed well, with an overall correct classification level higher than 90%, and a type II error always less than 2%. The type I error increases as we move away from the year prior to failure. Our models contribute to the discussion of corporate financial distress causes. Moreover it can be used to assist decisions of creditors, investors and auditors. Additionally, this research can be of great contribution to devisers of national economic policies that aim to reduce industrial unemployment.

Semi-automatic 3D Segmentation Of Costal Cartilage In CT Data From Pectus Excavatum Patients

One of the current frontiers in the clinical management of Pectus Excavatum (PE) patients is the prediction of the surgical outcome prior to the intervention. This can be done through computerized simulation of the Nuss procedure, which requires an anatomically correct representation of the costal cartilage. To this end, we take advantage of the costal cartilage tubular structure to detect it through multi-scale vesselness filtering. This information is then used in an interactive 2D initialization procedure which uses anatomical maximum intensity projections of 3D vesselness feature images to efficiently initialize the 3D segmentation process. We identify the cartilage tissue centerlines in these projected 2D images using a livewire approach. We finally refine the 3D cartilage surface through region-based sparse field level-sets. We have tested the proposed algorithm in 6 noncontrast CT datasets from PE patients. A good segmentation performance was found against reference manual contouring, with an average Dice coefficient of 0.75±0.04 and an average mean surface distance of 1.69±0.30mm. The proposed method requires roughly 1 minute for the interactive initialization step, which can positively contribute to an extended use of this tool in clinical practice, since current manual delineation of the costal cartilage can take up to an hour.

The structure of domination today: a lacanian view

Na era da sensibilidade extrema em relação ao assédio do Outro é cada vez mais comum submeter à crítica, injunções éticas, que nos aterrorizam com a sua imposição brutal do universal. Lacan explica esta violência ética através da passagem do discurso do Amo para o discurso da Universidade enquanto discurso hegemónico da sociedade contemporânea.