A monohydrate pseudopolymorph of 3,4-dihydroxybenzophenone and the role of water in the crystal assembly of benzophenones

During a polymorphism screening of hydroxybenzophenone derivatives, a monohydrate pseudopolymorph of (3,4-dihydroxyphenyl)(phenyl)methanone, C(13)H(10)O(3)center dot H(2)O, (I), was obtained. Structural relationships and the role of water in crystal assembly were established on the basis of the known anhydrous form [Cox, Kechagias & Kelly (2008). Acta Cryst. B64, 206-216]. The crystal packing of (I) is stabilized by classical intermolecular O-H...O hydrogen bonds, generating a three-dimensional network.

4-Methyl-3-(2-phenoxyacetyl)-5-phenyl-1,3,4-oxadiazinan-2-one

The 1,3,4-oxadiazinane ring in the title compound, C(18)H(18)N(2)O(4), is in a twisted boat conformation. The two carbonyl groups are orientated towards the same side of the molecule. The dihedral angle between the planes of the benzene rings is 76.6 (3)degrees. Molecules are sustained in the three-dimensional structure by a combination of C-H center dot center dot center dot O, C-H center dot center dot center dot pi and pi-pi [shortest centroid-centroid distance = 3.672 (6) angstrom] interactions.

Programmable diagnostic devices made from paper and tape

This paper describes three-dimensional microfluidic paper-based analytical devices (3-D mu PADs) that can be programmed (postfabrication) by the user to generate multiple patterns of flow through them. These devices are programmed by pressing single-use 'on' buttons, using a stylus or a ballpoint pen. Pressing a button closes a small space (gap) between two vertically aligned microfluidic channels, and allows fluids to wick from one channel to the other. These devices are simple to fabricate, and are made entirely out of paper and double-sided adhesive tape. Programmable devices expand the capabilities of mu PADs and provide a simple method for controlling the movement of fluids in paper-based channels. They are the conceptual equivalent of field-programmable gate arrays (FPGAs) widely used in electronics.

Imidazolium 4-aminobenzoate

In the title salt, C(3)H(5)N(2)(+) center dot C(7)H(6)NO(2)(-), the carboxylate group of the 4-aminobenzoate anion forms a dihedral angle of 13.23 (17)degrees with respect to the benzene ring. There are N-H center dot center dot center dot O hydrogen-bonding interactions between the anion and cation, and weak intermolecular C-H center dot center dot center dot O contacts with carboxylate O-atom acceptors of the 4-aminobenzoate anion result in extended three-dimensional R(4)(4)(22) and R(5)(6)(30) edge-fused rings along the [100], [010] and [001] directions.

Imidazole-imidazolium picrate monohydrate

The asymmetric unit of the title compound, C(3)H(5)N(2)(+)center dot C(6)H(2)N(3)O(7)(-)center dot C(3)H(4)N(2)center dot H(2)O or H(C(3)H(4)N(2))(2)(+)center dot C(6)H(2)N(3)O(7)(-)center dot H(2)O, contains a diimidazolium cationic unit, one picrate anion and one molecule of water. In the crystal, the components are connected by N-H center dot center dot center dot O, N-H center dot center dot center dot N and O-H center dot center dot center dot O hydrogen bonds, forming a two-dimensional network parallel to (001). In addition, weak intermolecular C-H center dot center dot center dot O hydrogen bonds lead to the formation of a three-dimensional network featuring R(5)(5)(19) rings.

Building a Open Source Framework for Virtual Medical Training

This paper presents a framework to build medical training applications by using virtual reality and a tool that helps the class instantiation of this framework. The main purpose is to make easier the building of virtual reality applications in the medical training area, considering systems to simulate biopsy exams and make available deformation, collision detection, and stereoscopy functionalities. The instantiation of the classes allows quick implementation of the tools for such a purpose, thus reducing errors and offering low cost due to the use of open source tools. Using the instantiation tool, the process of building applications is fast and easy. Therefore, computer programmers can obtain an initial application and adapt it to their needs. This tool allows the user to include, delete, and edit parameters in the functionalities chosen as well as storing these parameters for future use. In order to verify the efficiency of the framework, some case studies are presented.

On the compressive strength prediction for concrete masonry prisms

The results of a combined experimental program and numerical modeling program to evaluate the behavior of ungrouted hollow concrete blocks prisms under uniaxial compression are addressed. In the numerical program, three distinct approaches have been considered using a continuum model with a smeared approach, namely plane-stress, plane-strain and three-dimensional conditions. The response of the numerical simulations is compared with experimental data of masonry prisms using concrete blocks specifically designed for this purpose. The elastic and inelastic parameters were acquired from laboratory tests on concrete and mortar samples that constitute the blocks and the bed joint of the prisms. The results from the numerical simulations are discussed with respect to the ability to reproduce the global response of the experimental tests, and with respect to the failure behavior obtained. Good agreement between experimental and numerical results was found for the peak load and for the failure mode using the three-dimensional model, on four different sets of block/mortar types. Less good agreement was found for plain stress and plain strain models.

A solid-like FEM for geometrically non-linear 3D frames

This study presents a solid-like finite element formulation to solve geometric non-linear three-dimensional inhomogeneous frames. To achieve the desired representation, unconstrained vectors are used instead of the classic rigid director triad; as a consequence, the resulting formulation does not use finite rotation schemes. High order curved elements with any cross section are developed using a full three-dimensional constitutive elastic relation. Warping and variable thickness strain modes are introduced to avoid locking. The warping mode is solved numerically in FEM pre-processing computational code, which is coupled to the main program. The extra calculations are relatively small when the number of finite elements. with the same cross section, increases. The warping mode is based on a 2D free torsion (Saint-Venant) problem that considers inhomogeneous material. A scheme that automatically generates shape functions and its derivatives allow the use of any degree of approximation for the developed frame element. General examples are solved to check the objectivity, path independence, locking free behavior, generality and accuracy of the proposed formulation. (C) 2009 Elsevier B.V. All rights reserved.

A FEM procedure based on positions and unconstrained vectors applied to non-linear dynamic of 3D frames

This study presents an alternative three-dimensional geometric non-linear frame formulation based on generalized unconstrained vector and positions to solve structures and mechanisms subjected to dynamic loading. The formulation is classified as total Lagrangian with exact kinematics description. The resulting element presents warping and non-constant transverse strain modes, which guarantees locking-free behavior for the adopted three-dimensional constitutive relation, Saint-Venant-Kirchhoff, for instance. The application of generalized vectors is an alternative to the use of finite rotations and rigid triad`s formulae. Spherical and revolute joints are considered and selected dynamic and static examples are presented to demonstrate the accuracy and generality of the proposed technique. (C) 2010 Elsevier B.V. All rights reserved.

Analysis of two reinforced concrete pile caps with embedded sockets in the presence of a locking beam

The present research studies the behavior of reinforced concrete locking beams supported by two capped piles with the socket embedded; used as connections for pre-cast concrete structures. The effect provoked by locking the beam on the pile-caps when supported by the lateral socket walls was evaluated. Three-dimensional numerical analyses using software based on the finite element method (FEM) were developed considering the nonlinear physical behavior of the material. To evaluate the adopted software, a comparative analysis was made using the numerical and experimented results obtained from other software. In the pile caps studied, a variation in the wall thickness, socket interface, strut angle inclination and action on beam. The results show that the presence of a beam does not significantly change pile cap behavior and that the socket wall is able to effectively transfer the force from the beam to the pile caps. By the tensions on the bars of longitudinal reinforcement, it was possible to obtain the force on the tie and the strut angle inclination before the collapse of models. It was found that the angles present more inclinations than those used in the design, which was made based on a strut-and-tie model. More results are available at http://www.set.eesc.usp.br/pdf/download/2009ME_RodrigoBarros.pdf

Shell curvature as an initial deformation: A geometrically exact finite element approach

An alternative approach for the analysis of arbitrarily curved shells is developed in this paper based on the idea of initial deformations. By `alternative` we mean that neither differential geometry nor the concept of degeneration is invoked here to describe the shell surface. We begin with a flat reference configuration for the shell mid-surface, after which the initial (curved) geometry is mapped as a stress-free deformation from the plane position. The actual motion of the shell takes place only after this initial mapping. In contrast to classical works in the literature, this strategy enables the use of only orthogonal frames within the theory and therefore objects such as Christoffel symbols, the second fundamental form or three-dimensional degenerated solids do not enter the formulation. Furthermore, the issue of physical components of tensors does not appear. Another important aspect (but not exclusive of our scheme) is the possibility to describe exactly the initial geometry. The model is kinematically exact, encompasses finite strains in a totally consistent manner and is here discretized under the light of the finite element method (although implementation via mesh-free techniques is also possible). Assessment is made by means of several numerical simulations. Copyright (C) 2009 John Wiley & Sons, Ltd.

Adaptable Strut-and-Tie Model for Design and Verification of Four-Pile Caps

A large percentage of pile caps support only one column, and the pile caps in turn are supported by only a few piles. These are typically short and deep members with overall span-depth ratios of less than 1.5. Codes of practice do not provide uniform treatment for the design of these types of pile caps. These members have traditionally been designed as beams spanning between piles with the depth selected to avoid shear failures and the amount of longitudinal reinforcement selected to provide sufficient flexural capacity as calculated by the engineering beam theory. More recently, the strut-and-tie method has been used for the design of pile caps (disturbed or D-region) in which the load path is envisaged to be a three-dimensional truss, with compressive forces being supported by concrete compressive struts between the column and piles and tensile forces being carried by reinforcing steel located between piles. Both of these models have not provided uniform factors of safety against failure or been able to predict whether failure will occur by flexure (ductile mode) or shear (fragile mode). In this paper, an analytical model based on the strut-and-tie approach is presented. The proposed model has been calibrated using an extensive experimental database of pile caps subjected to compression and evaluated analytically for more complex loading conditions. It has been proven to be applicable across a broad range of test data and can predict the failures modes, cracking, yielding, and failure loads of four-pile caps with reasonable accuracy.

A critical reassessment of elastic unloading in sharp instrumented indentation experiments and the extraction of mechanical properties

This work examines the extraction of mechanical properties from instrumented indentation P-h(s) curves via extensive three-dimensional finite element analyses for pyramidal tips in a wide range of solids under frictional and frictionless contact conditions. Since the topography of the imprint changes with the level of pile-up or sink-in, a relationship is identified between correction factor beta in the elastic equation for the unloading indentation stage and the amount of surface deformation effects. It is shown that the presumption of a constant beta significantly affects mechanical property extractions. Consequently, a new best-fit function is found for the correlation between penetration depth ratios h(e)/h(max), h(r)/h(max) and n, circumventing the need for the assumption of a constant value for beta, made in our prior investigation [Acta Mater. 53 (2005) pp. 3545-3561]. Simulations under frictional contact conditions provide sensible boundaries for the influence of friction on both h(e)/h(max) and h(r)/h(max). Friction is essentially found to induce an overestimation in the inferred n. Instrumented indentation experiments are also performed in three archetypal metallic materials exhibiting distinctly different contact responses. Mechanical property extractions are finally demonstrated in each of these materials.

Secondary instabilities in the flow around two circular cylinders in tandem

Direct stability analysis and numerical simulations have been employed to identify and characterize secondary instabilities in the wake of the flow around two identical circular cylinders in tandem arrangements. The centre-to-centre separation was varied from 1.2 to 10 cylinder diameters. Four distinct regimes were identified and salient cases chosen to represent the different scenarios observed, and for each configuration detailed results are presented and compared to those obtained for a flow around an isolated cylinder. It was observed that the early stages of the wake transition changes significantly if the separation is smaller than the drag inversion spacing. The onset of the three-dimensional instabilities were calculated and the unstable modes are fully described. In addition, we assessed the nonlinear character of the bifurcations and physical mechanisms are proposed to explain the instabilities. The dependence of the critical Reynolds number on the centre-to-centre separation is also discussed.

Wake instability issues: From circular cylinders to stalled airfoils

Some recent results regarding the global dynamical behaviour of the wake of circular cylinders and airfoils with massive separation are reviewed in this paper. In order to investigate the effect of interference, the three-dimensional instability modes are analysed for the flow around two circular cylinders in tandem. In the same way, the flow around a stalled airfoil is investigated in order to provide a better understanding of the three-dimensional characteristics of wakes forming downstream of a lifting body with massive separation. These results are compared with those found for an isolated cylinder. Some fundamental differences among these flows are discussed. (C) 2011 Elsevier Ltd. All rights reserved.