Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories

The influence of ion size and surface charge model in titrations of ionizable polyelectrolytes is studied by means of the Semi Grand Canonical Monte Carlo simulation method in the context of the primitive model. Three models describing a discrete distribution of charged functional groups on the polyelectrolyte and different values for the radius of the background electrolyte spanning from ionic to hydrated radii values were analyzed. The polyelectrolyte titrations were simulated by calculating the degree of ionization versus pH curves at two ionic strengths. The results allow us to quantify the impact of the sizes of the background salt ions and surface functional groups of the polyelectrolyte on the dissociation degree. This influence is explained in terms of the effectiveness of the screening of the charged surface sites. Finally, by comparison with the Non-Linear Poisson–Boltzmann model, the influence of ionic correlations and finite size of the solution ions is assessed.     

Structural assessment under uncertain parameters via interval analysis

An efficient health monitoring system for damage detection in civil engineering structures using on-line monitoring data is being developed to identify any possible damage in short time. The present work is based on the treatment of uncertainties, which is one of the basic common difficulties faced when modelling structures. A methodology, based on interval analysis (IA) theory [R.E. Moore, Interval Analysis, Prentice-Hall, Englewood Cliffs, NJ, 1966] applied to a numerical constraint satisfaction problem (CSP) [J.R. Casas, J.C. Matos, J.A. Figueiras, J. Vehí, O. García, P. Herrero, Bridge monitoring and assessment under uncertainty via interval analysis, in: Ninth International Conference On Structural Safety And Reliability—ICOSSAR2005, 2005. pp. 487–494], is implemented in the damage detection [J.R. Casas, J.C. Matos, J.A. Figueiras, J. Vehí, O. García, P. Herrero, Bridge monitoring and assessment under uncertainty via interval analysis, in: Ninth International Conference On Structural Safety And Reliability—ICOSSAR2005, 2005. pp. 487–494] and modelling system of a long-term monitoring project in order to achieve such an objective. An algorithm is being developed for using such methodology with the obtained data.     

Dynamical modeling of transport in MOS structures containing silicon nanocrystals for memory applications

A compact model that can be used to reproduce both quasi-static and dynamic characteristics of basic MOS cells with embedded Si-nc is presented. The structure is modeled through a device-like complex matrix of tunnel junctions, resulting in a time-dependent non-linear system of differential equations that is numerically solved, including calculation of the capacitance matrix, analytical tunneling expressions (direct and Fowler-Nordheim) for electrons/holes, and derivation of the effective tunneling area. The threshold evolution is calculated by monitoring the charge at each Si-nc as a function of time. The model is successfully validated against experimental data, showing its applicability to predict program/erase characteristics of nanocrystal memories as well as threshold voltage bit-to-bit dispersion as a consequence of geometrical non-uniformities in the nanocrystal layer position and/or gate areal coverage.     

Infrared Faraday rotation on thin film In2O3+SnO2 semiconductors

Two sets of thin film sputtered In₂O₃+SnO₂ samples, one prepared in argon atmosphere with oxigen, and the other without, at various temperatures between 100°C and 250°C, have been studied by measuring their Farday rotation from optical to infrared frequencies, as well as their optical transmission spectra. The effect of the different treatments on the carrier densities and mobilities, show values that grow with deposition temperature. This can be attributed to an increase in the number of oxygen vacancies. On the other hand, the presence of O₂ in the atmosphere during deposition, leads to smaller values at the same temperatures, compared to those obtained in samples prepared in atmosphere without oxygen, seemingly as a result of the filling of the vacancies.     

On the variety of rational curves inP n

Summary In this note one defines a stratification of the variety of rational curves inP ⁿ of given degree in terms of the decomposition of the normal bundle (see [E-vdV], [G-S] for the casen=3). The strata are showed to be irreducible and their dimension is computed.     

Dimension of complete simple games with minimum

Weighted majority games have the property that players are totally ordered by the desirability relation (introduced by Isbell in [J.R. Isbell, A class of majority games, Quarterly Journal of Mathematics, 7 (1956) 183–187]) because weights induce it. Games for which this relation is total are called complete simple games. Taylor and Zwicker proved in [A.D. Taylor, W.S. Zwicker, Weighted voting, multicameral representation, and power, Games and Economic Behavior 5 (1993) 170–181] that every simple game (or monotonic finite hypergraph) can be represented by an intersection of weighted majority games and consider the dimension of a game as the needed minimum number of them to get it. They provide the existence of non-complete simple games of every dimension and left open the problem for complete simple games.     

Imaginary vibrational modes in polycyclic aromatic hydrocarbons: a challenging test for the hardness profiles.

In a very recent article (J. Am. Chem. Soc. 2006, 128, 9342-9343) Moran et al. found that electron-correlated methodologies using popular Pople basis sets lead to spurious nonplanar polycyclic aromatic hydrocarbon (PAH) equilibrium structures. Furthermore, some of the present authors have shown that the hardness profiles along a reaction path can be a useful tool to find spurious stationary points in the potential energy surface. Herein, we test the performance of the hardness profiles to detect shortcomings in energy profiles for the challenging case of nonplanar PAHs. The results obtained show that in 41 of the 42 imaginary vibrational modes studied, the hardness profiles indicate the wrong number and type of the potential energy surface stationary points.