PM-10 and heavy metals in particulate matter of the province of Lecce (Apulia, Southern Italy)

This paper shows the results of a preliminary study of air monitoring in the province of Lecce (Apulia, Southern Italy). In particular, the attention has been focused on the determination of the PM-10 level and of the concentration of nine metals (Cd, Cr, Cu, Fe, Mn, Ni, Pb, V and Zn) present on the filters which were collected in two towns (Lecce and Campi Salentina) from 2002 until 2003. The metals have been chosen on the basis of their toxicity and of their possible use as chemical tracers. The results have proved that PM-10 values and metals concentrations did not show substantial difference between the two towns and that PM-10 level and lead concentration are below the limit established by Italian law in force. The experiments have demonstrated a high correlation between iron and manganese in both sampling sites; this could be attributed to pollution of metallurgical origin. Multivariate statistical analysis, carried out by HCA and PCA methods, has been used in order to differentiate samples in relation to sampling sites, sampling period and meteorological conditions.     

Diffusion and viscosity of a calamitic liquid crystal model studied by computer simulation

We report a molecular dynamics simulation study on an ensemble of rod-like particles, each composed of nine soft spheres held rigidly along a line. We have calculated translational mean square displacements and velocity autocorrelation functions in the fluid phases exhibited by the model, i.e., smectic A, nematic and isotropic. These quantities have then been used to compute diffusion coefficients. In addition, we have calculated viscosities in the nematic and isotropic phases. Despite its crude nature, the model is capable of providing a faithful reproduction of many features of the transport behavior observed in real liquid-crystalline materials. The simulation results have been compared with the predictions of the modified affine transformation theory, finding only a fair agreement.     

A computational study of the excited states of bilirubin IX

We have determined the lowest excited states of bilirubin IX by TD-DFT calculations. The lowest pair of excited states, S(1) and S(2), turn out to be of charge-transfer (CT) nature. Although DFT based methods tend to underestimate the energy of CT states, the small oscillator strengths we have computed indicate that such states may actually exist in this spectral region, but would have escaped spectroscopic detection. The next pair of excited states, S(3) and S(4), account for the most prominent spectral feature of bilirubin. They can be accurately described by the exciton coupling model, as we show by a thorough analysis of wavefunctions and properties. This finding therefore supports the interpretation of bilirubin photoisomerization behaviour, based on the exciton coupling model.     

Assessing the accuracy of metadynamics

Metadynamics is a powerful technique that has been successfully exploited to explore the multidimensional free energy surface of complex polyatomic systems and predict transition mechanisms in very different fields, ranging from chemistry and solid-state physics to biophysics. We here derive an explicit expression for the accuracy of the methodology and provide a way to choose the parameters of the method in order to optimize its performance.     

Bifurcations from infinity in asymmetric nonlinear oscillators

We study the existence of large-amplitude periodic or almost periodic solutions of second order differential equations with asymmetric nonlinearities, when the system is close to "nonlinear resonance". Received September 1998