Modelling water adsorption on Au(210) surfaces: II. Monte Carlo simulations

Canonical Monte Carlo simulations for the Au(210)/H(2)O interface, using a force field recently proposed by us, are reported. The results exhibit the main features normally observed in simulations of water molecules in contact with different noble metal surfaces. The calculations also assess the influence of the surface topography on the structural aspects of the adsorbed water and on the distribution of the water molecules in the direction normal to the metal surface plane. The adsorption process is preferential at sites in the first layer of the metal. The analysis of the density profiles and dipole moment distributions points to two predominant orientations. Most of the molecules are adsorbed with the molecular plane parallel to surface, while others adsorb with one of the O-H bonds parallel to the surface and the other bond pointing towards the bulk liquid phase. There is also evidence of hydrogen bond formation between the first and second solvent layers at the interface. (c) 2007 Elsevier B.V. All rights reserved.

A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules

Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural properties and binding affinity for H3 receptors (pK(i)). It was observed that the frontier effective-for-reaction molecular orbital (FERMO) energies were better correlated with pK(i) values than highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a separation of the compounds in two sets, one grouping the molecules with high pK(i) values, the other gathering low pK(i) value compounds. This separation was obtained with the use of the following descriptors: FERMO energies (epsilon(FERMO)), charges derived from the electrostatic potential on the nitrogen atom (N(1)), electronic density indexes for FERMO on the N(1) atom (Sigma((FERMO))c(i)(2)). and electrophilicity (omega`). These electronic descriptors were used to construct a quantitative structure-activity relationship (QSAR) model through the partial least-squares (PLS) method with three principal components. This model generated Q(2) = 0.88 and R(2) = 0.927 values obtained from a training set and external validation of 23 and 5 molecules, respectively. After the analysis of the PLS regression equation and the values for the selected electronic descriptors, it is suggested that high values of FERMO energies and of Sigma((FERMO))c(i)(2), together with low values of electrophilicity and pronounced negative charges on N(1) appear as desirable properties for the conception of new molecules which might have high binding affinity. 2010 Elsevier Inc. All rights reserved.

About the Use of the HdHr Algorithm Group in Integrating the Movement Equation with Nonlinear Terms

This work summarizes the HdHr group of Hermitian integration algorithms for dynamic structural analysis applications. It proposes a procedure for their use when nonlinear terms are present in the equilibrium equation. The simple pendulum problem is solved as a first example and the numerical results are discussed. Directions to be pursued in future research are also mentioned. Copyright (C) 2009 H.M. Bottura and A. C. Rigitano.

Three-Dimensional Modelling of Honeybee Venom Allergenic Proteases: Relation to Allergenicity

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

PULLBACK ATTRACTORS FOR A SINGULARLY NONAUTONOMOUS PLATE EQUATION

We consider the family of singularly nonautonomous plate equation with structural dampingu(tt) + a(t, x)u(t) - Delta u(t) + (-Delta)(2)(u) + lambda u = f(u),in a bounded domain Omega subset of R(n), with Navier boundary conditions. When the nonlinearity f is dissipative we show that this problem is globally well posed in H(0)(2)(Omega) x L(2)(Omega) and has a family of pullback attractors which is upper-semicontinuous under small perturbations of the damping a.

LOWER SEMICONTINUITY of PULLBACK ATTRACTORS FOR A SINGULARLY NONAUTONOMOUS PLATE EQUATION

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Exponential decay for Kirchhoff wave equation with nonlocal condition in a noncylindrical domain

In this paper, we prove the exponential decay as time goes to infinity of regular solutions of the problem for the Kirchhoff wave equation with nonlocal condition and weak dampingu(tt) - M (\\delU\\(2)(2)) Deltau + integral(0)(t) g(t - s)Deltau(.,s) ds + alphau(t) = 0, in (Q) over cap,where (Q) over cap is a noncylindrical domain of Rn+1 (n greater than or equal to 1) with the lateral boundary (&USigma;) over cap and alpha is a positive constant. (C) 2004 Elsevier Ltd. All rights reserved.

Analytic element modelling for strip aquifers

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Generalised single-equation load flow method for unbalanced distribution systems

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Structural and dielectric relaxor properties of yttrium-doped Ba(Zr0.25Ti0.75)O-3 ceramics

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A structural conformation study of aquatic humic acid

In the present work, aquatic humic substances (HS) were extracted by use of adsorbent XAD 8 and the acid humic fraction (AH) was separated throught acidification. After being purified by Hyphan resin and dialyze, the aquatic AH was characterized using Fourier-transform infrared spectroscopy and elemental analysis. The influence of the aquatic HA and electrolyte concentrations, pH and aquatic AH-metal complexation time on the conformation was investigated using UV/Vis spectroscopic studies, employing the equation suggested by Doty and Steiner. The results indicated that the acid humic flexible macromolecule assumes a condensed form at acid and alkaline pH. Other factors favoring condensed conformations are longer metal complexation time (ageing) and higher aquatic AH and electrolyte concentrations. Thus considering the strong influence of the investigated parameters in the structural conformation of the humic macromolecule, we conclude that studies using UV/Vis spectroscopy to estimate the concentration, aromaticity, humification degree of the aquatic AH and so on, require rigorous control over the experimental conditions employed to provide a correct interpretation of the analytical results. ©2006 Sociedade Brasileira de Química.

Modelling thermodynamic properties of banana waste by analytical derivation of desorption isotherms

Banana is an agricultural product of great economic importance for various developing countries. The relationship between moisture content and water activity provides useful information for the processing and storage of banana waste. The water activity and moisture content of three banana (Mussa spp. Haploid AAB cv. Nanica) waste items were analyzed to determine the desorption isotherms at six different temperatures (20, 30, 40, 50, 60 and 70°C). The desorption isotherms of the peel, pedicel and pulp of overripe bananas were determined in wide ranges of moisture content (0.001-6.360 kg kg-1 d.b.) and water activity (0.02-0.907). The theoretical GAB model was used for modelling the desorption isotherms. An analytical solution of the Clausius-Clapeyron equation was proposed to compute the isosteric heat of sorption, the differential entropy and Gibbs' free energy by way of the GAB model when the effect of temperature on the hygroscopic equilibrium was considered. © 2012 de Gruyter. All rights reserved.

Modelling polymers with side chains: MEH-PPV and P3HT

Modelling polymers with side chains is always a challenge once the degrees of freedom are very high. In this study, we present a successful methodology to model poly[2-methoxy-5-(2′-ethyl-hexyloxy)-p-phenylenevinylene] (MEH-PPV) and poly[3-hexylthiophene] (P3HT) in solutions, taking into account the influence of side chains on the polymer conformation. Molecular dynamics and semi-empirical quantum mechanical methods were used for structure optimisation and evaluation of optical properties. The methodology allows to describe structural and optical characteristics of the polymers in a satisfactory way, as well as to evaluate some usual simplifications adopted for modelling these systems. Effective conjugation lengths of 8-14.6 and 21 monomers were obtained for MEH-PPV and P3HT, respectively, in accordance with experimental findings. In addition, anti/syn conformations of these polymers could be predicted based on intrinsic interactions of the lateral branches. © 2013 Copyright Taylor and Francis Group, LLC.

On elimination of chaotic behavior in a non-ideal portal frame structural system, using both passive and active controls

In this paper, an application is considered of both active and passive controls, to suppression of chaotic behavior of a simple portal frame, under the excitation of an unbalanced DC motor, with limited power supply (non-ideal problem). The adopted active control strategy consists of two controls: the nonlinear (feedforward) in order to keep the controlled system in a desirable orbit, and the feedback control, which may be obtained by considering state-dependent Riccati equation control to bringing the system into the desired orbit using a magneto rheological (MR) damper. To control the electric current applied in control of the MR damper the Bouc-Wen mathematical model was used to the MR damper. The passive control was obtained by means of a nonlinear sub-structure with properties of nonlinear energy sink. Simulations showed the efficiency of both the passive control (energy pumping) and active control strategies in the suppression of the chaotic behavior. © The Author(s) 2012.

Control design applied to a non-ideal structural system with behavior chaotic

In this paper we study the behavior of a structure vulnerable to excessive vibrations caused by an non-ideal power source. To perform this study, the mathematical model is proposed, derive the equations of motion for a simple plane frame excited by an unbalanced rotating machine with limited power (non-ideal motor). The non-linear and non-ideal dynamics in system is demonstrated with a chaotic behavior. We use a State-Dependent Riccati Equation Control technique for regulate the chaotic behavior, in order to obtain a periodic orbit small and to decrease its amplitude. The simulation results show the identification by State-Dependent Riccati Equation Control is very effective. © 2013 Academic Publications, Ltd.