Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach: The case of PHTS materials

We present here a methodology for searching a robust pore size distribution (PSD) for adsorbent materials. The method is based on a combination of individual adsorption isotherms, obtained from Grand Canonical Monte Carlo simulations, a regularization procedure to invert the adsorption integral equation (Tikhonov regularization solved by singular value decomposition), and the needed experimental adsorption isotherm. The selection of several parameters from the available choices to start the procedure are discussed here: the size of the kernel (number of individual pores and number of experimental adsorption points to be included), the fulfillment of the Discrete Picard condition, and the L-curve criteria, all leading to find a reliable and robust PSD. The procedure is applied to plugged hexagonal templated silicas (PHTS), synthesized, and characterized in our laboratory.     

Beyond the quark model of hadrons from lattice QCD

Lattice QCD can give direct information on OZI-violating contributions to mesons. Here we explore the contributions that split flavour singlet and non-singlet meson masses. I discuss in detail the spectrum and decays for scalar mesons (i.e. including glueball effects). I also review the status of hybrid mesons and their decays.Received: 30 September 2002, Published online: 22 October 2003PACS: 12.38.Gc Lattice QCD calculations - 12.39.Mk Glueball and nonstandard multi-quark/gluon states     

Upper bounds on correlation decay for one-dimensional long-range spin-glass models

Some recent results on one-dimensional spin-glass models with polynomially decreasing interactions are described.     

FT-IR study on solvent effects in building blocks of bioactive compounds. V

3-Hydroxy-4-hydroxymethyl pyrrolidin-2-ones, easily prepared from the Baylis–Hillman adduct 1-ethyl-4-methyl-2-hydroxy-3-methylenebutanedioate, are useful intermediates in the synthesis of bioactive compounds. In order to understand the mechanism involved in this reaction, vibrational and Montecarlo molecular mechanics conformational analysis on 1-ethyl-4-methyl-2-hydroxy-3-methylenebutanedioate were carried out, confirming the existence of a low energy intramolecular H-bonded five-member ring.     

226Ra in milk of the dairy cattle from the rural region of Pernambuco, Brazil

Summary Studies performed by the Brazilian Nuclear Corporation (NUCLEBRAS), in collaboration with the Geological Survey Company of Brazil (CPRM), identified high levels of natural uranium in the districts of Pedra and Venturosa, in the rural region of the state of Pernambuco (PE) - Brazil, where the maximum value found in rocks was 22,000 mg.