Amphiphilic planar membranes in ionic equilibrium: a study of pH position-dependent values

The pH values near a planar dissociating membrane are studied under a mean field approximation using the Poisson-Boltzmann equation and its linear form. The equations are solved in planar symmetry with the consideration that the charge density on the dissociating membrane surface results from an equilibrium process with the neighboring electrolyte. Results for the membrane dissociation degree are presented as a function of the electrolyte ionic strength and membrane surface charge density. Our calculations indicate that pH values have an appreciable variation within 2 nm from the membrane. It is shown that the dissociation process is enhanced due to the presence of bivalent ions and that pH values acquire better stability than in an electrolyte containing univalent ions.

Study of pK Values and Effective Dielectric Constants of Ionizable Residues in Pentapeptides and in Staphylococcal Nuclease (SNase) Using a Mean-Field Approach

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

Thermochemical equilibrium modeling of a biomass downdraft gasifier: Constrained and unconstrained non-stoichiometric models

The objective of this work is to develop a non-stoichiometric equilibrium model to study parameter effects in the gasification process of a feedstock in downdraft gasifiers. The non-stoichiometric equilibrium model is also known as the Gibbs free energy minimization method. Four models were developed and tested. First a pure non-stoichiometric equilibrium model called M1 was developed; then the methane content was constrained by correlating experimental data and generating the model M2. A kinetic constraint that determines the apparent gasification rate was considered for model M3 and finally the two aforementioned constraints were implemented together in model M4. Models M2 and M4 showed to be the more accurate among the four developed models with mean RMS (root mean square error) values of 1.25 each.Also the gasification of Brazilian Pinus elliottii in a downdraft gasifier with air as gasification agent was studied. The input parameters considered were: (a) equivalence ratio (0.28-035); (b) moisture content (5-20%); (c) gasification time (30-120 min) and carbon conversion efficiency (80-100%). (C) 2014 Elsevier Ltd. All rights reserved.

Binding of antioxidant flavone isovitexin to human serum albumin investigated by experimental and computational assays

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Dinâmica de rotação de exoplanetas tipo terrestre com perturbação de terceiro corpo

In this work we study some topics of Celestial Mechanics, namely the problem of rigid body rotation and “spin-orbit” resonances. Emphasis is placed on the problem formulation and applications to some exoplanets with physical parameters (e.g. mass and radius) compatible with a terrestrial type constitution (e.g. rock) belonging to multiple planetary systems. The approach is both analytical and numerical. The analytical part consists of: i) the deduction of the equation of motion for the rotation problem of a spherical body with no symmetry, disturbed by a central body; ii) modeling the same problem by including a third-body in the planet-star system; iii) formulation of the concept of “spin-orbit” resonance in which the orbital period of the planet is an integer multiple of the rotation’s period. Topics of dynamical systems (e.g. equilibrium points, chaos, surface sections, etc.) will be included at this stage. In the numerical part simulations are performed with numerical models developed in the previous analytical section. As a first step we consider the orbit of the planet not perturbed by a third-body in the star-planet system. In this case the eccentricity and orbital semi-major axis of the planet are constants. Here the technique of surface sections, widely used in dynamical systems are applied. Next, we consider the action of a third body, developing a more realistic model for planetary rotation. The results in both cases are compared. Since the technique of disturbed surface sections is no longer applicable, we quantitatively evaluate the evolution of the characteristic angles of rotation (e.g. physical libration) by studying the evolution of individual orbits in the dynamically important regions of phase space, the latter obtained in the undisturbed case

Role of peptide peptide interactions in aggregation: protonectins observed in equilibrium and replica exchange molecular dynamics simulations

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

Decay constants of the pion and its excitations in holographic QCD

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Effect of the competition of Cu(II) and Ni(II) on the kinetic and thermodynamic stabilities of Cr(III)-organic ligand complexes using competitive ligand exchange (EDTA)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Chaotic Dynamics in a Low-Energy Transfer Strategy to the Equilateral Equilibrium Points in the Earth-Moon System

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

Evaluating the equilibrium association constant between artinM lectin and myeloid leukemia cells by impedimetric and piezoelectric label free approaches

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

First-principles simulation of elastic constants and electronic properties of GaN

The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic properties were investigated through the analysis of the band structures and density of states, and the mechanical properties were studied through the calculus of the elastic constants: C11, C33, C44, C12, and C13. The results show that the maximum of the valence band and the minimum of the conduction band are both located at the Γ point, indicating that GaN is a direct band gap semiconductor. The following constants were obtained for B3LYP and B3PW (in brackets): C11 = 366.9 [372.4], C33 = 390.9 [393.4], C44 = 99.1 [96.9], C12 = 143.6 [155.2], and C13 = 107.6 [121.4].