Theoretical studies of liquids by computer simulations: the water-acetone mixture.

Monte Carlo simulation results for pure liquid acetone and water-acetone mixtures calculated in the isothermal and isobaric (NPT) ensemble at T=298K and p=1.0atm are presented. The TIP4P model was used for water and optimized potential for liquid simulation (OPLS) force field parameters used for acetone. The results obtained for the average configurational energy as a function of the mole fraction are in good accord with experimental data. Energy partitioning and co-ordination numbers results calculated for equimolar water-acetone solution are compared to similar data obtained for other water-organic liquid mixtures. These results show an increase in water-water interaction energy and co-ordination numbers when the interaction between water and organic liquid molecules decrease. Distribution functions for pure liquid acetone and water-acetone mixtures are presented. Dipole-dipole angular correlation functions obtained for pure liquid acetone show a predominance of dimers with parallel alignment of dipole moments. Radial distribution functions from water-acetone interaction show characteristic features of hydrogen bonded liquids. Radial and angular distribution functions for water-water correlation calculated in pure water and in equimolar water-acetone mixture are compared, showing very similar features in both systems. (C) 1999 Elsevier B.V. B.V. All rights reserved.

Advances in phase-stepping real-time holography using photorefractive sillenite crystals

This work presents a review of recent developments in phase-stepping real-time holographic interferometry with photorefractive sillenite crystals. Quantitative results are shown in micro-rotation, micro-displacement, and micro-deformation measurements, and in wave-optics and surface analysis as well. The phase stepping was carried out in a four-frame process and the resulting phase map was unwrapped by applying a sin/cos filter. The experimental results are in good agreement with the ones obtained through other means, showing the promising potentialities of phase-stepping real-time holographic interferometry for in situ visualisation, monitoring and analysis in non-destructive testing.

Tensor3D: A computer graphics program to simulate 3D real-time deformation and visualization of geometric bodies

Tensor3D is a geometric modeling program with the capacity to simulate and visualize in real-time the deformation, specified through a tensor matrix and applied to triangulated models representing geological bodies. 3D visualization allows the study of deformational processes that are traditionally conducted in 2D, such as simple and pure shears. Besides geometric objects that are immediately available in the program window, the program can read other models from disk, thus being able to import objects created with different open-source or proprietary programs. A strain ellipsoid and a bounding box are simultaneously shown and instantly deformed with the main object. The principal axes of strain are visualized as well to provide graphical information about the orientation of the tensor's normal components. The deformed models can also be saved, retrieved later and deformed again, in order to study different steps of progressive strain, or to make this data available to other programs. The shape of stress ellipsoids and the corresponding Mohr circles defined by any stress tensor can also be represented. The application was written using the Visualization ToolKit, a powerful scientific visualization library in the public domain. This development choice, allied to the use of the Tcl/Tk programming language, which is independent on the host computational platform, makes the program a useful tool for the study of geometric deformations directly in three dimensions in teaching as well as research activities. (C) 2007 Elsevier Ltd. All rights reserved.

Galectin-3 Overexpression in Invasive Laryngeal Carcinoma, Assessed by Computer-assisted Analysis

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Denisiuk-type reflection holography display with sillenite crystals for imaging and interferometry of small objects

A novel setup for imaging and interferometry through reflection holography with Bi12TiPO20(BTO) sillenite photorefractive crystals is proposed. A variation of the lensless Denisiuk arrangement was developed resulting in a compact, robust and simple interferometer. A red He-Ne laser was used as light source and the holographic recording occurred by diffusion with the grating vector parallel to the crystal [0 0 1]-axis. In order to enhance the holographic image quality and reduce noise a polarizing beam splitter (PBS) was positioned at the BTO input and the crystal was tilted around the [0 0 1]-axis. This enabled the orthogonally polarized transmission and diffracted beams to be separated by the PBS, providing the holographic image only. The possibility of performing deformation and strain analysis as well as vibration measurement of small objects was demonstrated. (C) 2007 Elsevier B.V. All rights reserved.

Measurement of low-derivative surface lenses by two-laser holography with Bi12TiO20 crystals

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Two-dimensional photonic crystals in antimony-based films fabricated by holography

In this work, we demonstrated the fabrication of two-dimensional (2D) photonic crystals layers (2D-PCLs) by combining holographic recording and the evaporation of antimony-based glasses. Such materials present high refractive indices that can be tuned from 1.8 to 2.4, depending on the film composition; thus, they are interesting dielectric materials for fabrication of 2D-PCLs. The good quality of the obtained samples allowed the measurement of their PC properties through the well-defined Fano resonances that appear in the transmittance spectrum measurements at different incidence angles. The experimental results are in good agreement with the calculated band diagram for the hexagonal asymmetric structure. (C) 2008 American Institute of Physics.

Conditional reasoning: A key to assessing computer-based knowledge-building communication processes

This article describes a methodological approach to conditional reasoning in online asynchronous learning environments such as Virtual-U VGroups, developed by SFU, BC, Canada, consistent with the notion of meaning implication: If part of a meaning C is embedded in B and a part of a meaning B is embedded in A, then A implies C in terms of meaning [Piaget 91]. A new transcript analysis technique was developed to assess the flows of conditional meaning implications and to identify the occurrence of hypotheses and connections among them in two human science graduate mixed-mode online courses offered in the summer/spring session of 1997 by SFU. Flows of conditional meaning implications were confronted with Virtual-U VGroups threads and results of the two courses were compared. Findings suggest that Virtual-U VGroups is a knowledge-building environment although the tree-like Virtual-U VGroups threads should be transformed into neuronal-like threads. Findings also suggest that formulating hypotheses together triggers a collaboratively problem-solving process that scaffolds knowledge-building in asynchronous learning environments: A pedagogical technique and an built-in tool for formulating hypotheses together are proposed. © Springer Pub. Co.

Study of water and dimethylformamide interaction by computer simulation

Monte Carlo simulations of water-dimethylformamide (DMF) mixtures were performed in the isothermal and isobaric ensemble at 298.15 K and 1 atm. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term. The TIP4P model was used for simulating water molecules, and a six-site model previously optimised by us was used to represent DMF. The potential energy for the water-DMF interaction was obtained via standard geometric combining rules using the original potential parameters for the pure liquids. The radial distribution functions calculated for water-DMF mixtures show well characterised hydrogen bonds between the oxygen site of DMF and hydrogen of water. A structureless correlation curve was observed for the interaction between the hydrogen site of the carbonyl group and the oxygen site of water. Hydration effects on the stabilisation of the DMF molecule in aqueous solution have been investigated using statistical perturbation theory. The results show that energetic changes involved in the hydration process are not strong enough to stabilise another configuration of DMF than the planar one.

Turning math attractive to computer science students: an application-to-model approach

This paper describes an innovative approach to develop the understanding about the relevance of mathematics to computer science. The mathematical subjects are introduced through an application-to-model scheme that lead computer science students to a better understanding of why they have to learn math and learn it effectively. Our approach consists of a single one semester course, taught at the first semester of the program, where the students are initially exposed to some typical computer applications. When they recognize the applications' complexity, the instructor gives the mathematical models supporting such applications, even before a formal introduction to the model in a math course. We applied this approach at Unesp (Brazil) and the results include a large reduction in the rate of students that abandon the college and better students in the final years of our program.

A flexible curriculum for computer science undergraduate major

This paper describes an innovative approach to establish a CS curriculum, aiming flexibility and minimization of the time spent in the classrooms. This approach has been developed at the Paulista State University - Unesp - at São José do Rio Preto, and is producing very interesting results. The load reduction is achieved through a series of fundamental core and breadth courses that precede depth courses in specific areas. The flexibility comes as a side effect of the depth courses, which can be adapted without any changes in the core courses. In the following pages we fully describe our motivations, actions and results.

A computer-assisted approach for chemotaxonomic studies - Diterpenes in Lamiaceae

This paper describes a new computer approach for chemotaxonomic studies. The methodology employed enables the search for chemical substructures as taxonomic descriptors using all expert system built with plant natural products. The operation of the system was tested with diterpenes as taxonomic markers in Lamiaceae. © 2001 Elsevier Science Ltd.