Modeling of cementitious materials exposed to isothermal calcium leaching,considering process kinetics and advective water flow. Part 2: Numerical solution

The second part of the paper presents numerical solutions of the mathematical model of hydro-chemo-mechanical behavior of cementitious materials exposed to contact with deionized water of part 1. The model defines kinetics of the calcium leaching process instead of a direct application of a curve describing equilibrium between solid calcium in the material skeleton and the calcium dissolved in the pore solution. It further takes into account the advective flux of calcium ions. Both aspects are new as compared to previous models. The weak form of the governing equations of the model is derived first using the Galerkin method. Then, the equations are discretized in space with finite elements and in time domain with finite differences, and finally the procedures used for numerical solution of their discretized form are presented. Three numerical examples are solved to test the numerical solution procedure proposed and demonstrate its robustness for solution of 1D and 2D problems concerning fast and slow leaching of cement-based materials. The effect of various factors on the results concerning chemical degradation of structures made of cementitious materials is analyzed as well.     

On the topological classification of pseudofree group actions on 4-manifolds: II

This paper is concerned with the algebraic aspects of the classification of pseudofree, locally linear group actions on a simply connected 4-manifold, particularly with the splitting and stability properties of the associated Hermitian intersection module and its isometry group. Our main result is the proof of stability of the equivariant intersection form for a large class of pseudofree actions. We also prove a topological rigidity theorem stating that two locally linear, pseudofree actions on a closed, oriented, simply connected 4-manifold, with the equivariant intersection forms indefinite and of rank at least 3 at each irreducible character, are topologically conjugate by an orientation preserving homeomorphism if and only if their oriented local representations at the corresponding fixed points are linearly equivalent.Partially supported by the N.S.F.     

Standardization protocols and optimized precursor sets for the efficient application of automated parallel synthesis to lead optimization: a Mitsunobu example

A strategy has been developed for the efficient application of automated parallel synthesis to specific aspects of the lead optimization processes employed in drug discovery. The method involves the synthesis of collections of compounds using sets of precursors designed to encompass established medicinal chemistry principles and that have been concurrently optimized with respect to a specific chemical transformation. The strategy is illustrated using an automated Mitsunobu protocol employing sets of aliphatic alcohols and phenols as precursors. The former has been formatted to perform simple alkyl homologation exercises, with the latter being designed for use in diversity-based studies.     

On BV-Solutions of Some Nonlinear Integral Equations

In this paper we prove uniqueness theorems for bounded variation (shortly: BV) solutions and continuous BV-solutions of the Hammerstein and the Volterra-Hammerstein integral equations. We investigate real-valued functions and functions with values in a Banach space. Submitted: August 16, 2001?Revised: September 13, 2002     

New dicationic derivatives of dibenzotetraaza[14]annulene: tuning DNA-binding properties

Four new water-soluble derivatives of dibenzotetraaza[14]annulene have been synthesized, bearing meso substituents with different structures and dimensions: 3-(N,N,N-trimethylammonium)propyl, 3-(N-pyridinium-1-yl)propyl, 2-[3-(N,N,N-trimethylammonium)propoxy]benzoyl, and 2-[3-(N-pyridinium-1-yl)propoxy]benzoyl. The crystal structures of 3-(trimethylammonium)propyl and (N,N,N-trimethylammonium)propoxy]benzoyl derivatives were determined by single crystal X-ray analysis. According to the UV-vis titrations, thermal denaturation experiments, and ethidium bromide displacement assays, all compounds presented here interact strongly with double stranded (ct)-DNA. The product equipped with 3-(trimethylammonium)propyl pendant groups and two positive charges interacts with DNA in one dominant binding mode, whereas the other three derivatives revealed more complex mixed-type interactions. The results have been discussed in terms of dimensions, geometry, and electronic properties of the evaluated compounds, on the basis of corresponding crystallographic data.