A simple cobalt catalyst system for the efficient and regioselective cyclotrimerisation of alkynes

The intermolecular cyclotrimerisation of terminal and internal alkynes can be catalysed by simple cobalt complexes such as a CoBr2(diimine) under mild reaction conditions when treated with zinc and zinc iodide with high regioselectivity in excellent yields.     

Thiosemicarbazide-Substituted Coumarins as Selective Inhibitors of the Tumor Associated Human Carbonic Anhydrases IX and XII

A novel series of thiosemicarbazide-substituted coumarins was synthesized and the inhibitory effects against four physiologically relevant carbonic anhydrase isoforms I, II, IX and XII showed selective activities on the tumor-associated IX and XII isozymes. Molecular modeling studies on selected compounds 14a and 22a were performed. The binding modes of such compounds were determined assuming their enzymatically active structures (i.e., cinnamic acid) in the thermodynamically favored, and not previously explored, E geometry. Molecular modelling suggests multiple interactions within the enzymatic cavity and may explain the high potency and selectivity reported for the hCAs IX and XII.     

On the motion of a phase interface by surface diffusion

Mullins, in a series of papers, developed a surface dynamics for phase interfaces whose evolution is controlled by mass diffusion within the interface. It is our purpose here to embed Mullins's theory within a general framework based on balance laws for mass and capillary forces in conjunction with a version of the second law, appropriate to a purely mechanical theory, which asserts that the rate at which the free energy increases cannot be greater than the energy inflow plus the power supplied. We develop an appropriate constitutive theory, and deduce general and approximate equations for the evolution of the interface.

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Sommario Mullins, in una serie di articoli inerenti la morfologia delle superfici di interfaccia tra fasi, ha sviluppato una dinamica delle superfici la cui evoluzione è governata dal fenomeno di diffusione di massa all'interno dell'interfaccia. Scopo di questo articolo è inscrire la teoria di Mullins in uno schema più generale basato su leggi di bilancio della massa e delle azioni capillari nonchè su una formulazione puramente meccanica del secondo principio della termodinamica, asserente ehe l'incremento di energia libera non possa essere superiore al flusso di energia ed alla potenza fornite all'interfaccia. Viene successivamente sviluppata una appropriata teoria costitutiva, e vengono dedotte le equazioni di evoluzione sia in forma generale che approssimata.

     

Some remarks on the universal cover of an open K3 surface

 We shall give, in an optimal form, a sufficient numerical condition for the finiteness of the fundamental group of the smooth locus of a normal K3 surface. We shall moreover prove that, if the normal K3 surface is elliptic and the above fundamental group is not finite, then there is a finite covering which is a complex torus. Received: 13 April 2001 / Published online: 16 October 2002 RID="⋆" ID="⋆" Supported by Korea Research Foundation Grant(KRF-2001-041-D00025) Mathematics Subject Classification (2000): 14J28     

Integration of large chemical kinetic mechanisms via exponential methods with Krylov approximations to Jacobian matrix functions

Recent trends in hydrocarbon fuel research indicate that the number of species and reactions in chemical kinetic mechanisms is rapidly increasing in an effort to provide predictive capabilities for fuels of practical interest. In order to cope with the computational cost associated with the time integration of stiff, large chemical systems, a novel approach is proposed. The approach combines an exponential integrator and Krylov subspace approximations to the exponential function of the Jacobian matrix. The components of the approach are described in detail and applied to the ignition of stoichiometric methane–air and iso-octane–air mixtures, here described by two widely adopted chemical kinetic mechanisms. The approach is found to be robust even at relatively large time steps and the global error displays a nominal third-order convergence. The performance of the approach is improved by utilising an adaptive algorithm for the selection of the Krylov subspace size, which guarantees an approximation to the matrix exponential within user-defined error tolerance. The Krylov projection of the Jacobian matrix onto a low-dimensional space is interpreted as a local model reduction with a well-defined error control strategy. Finally, the performance of the approach is discussed with regard to the optimal selection of the parameters governing the accuracy of its individual components.     

Approximate Entropy of Brain Network in the Study of Hemispheric Differences

Human brain, a dynamic complex system, can be studied with different approaches, including linear and nonlinear ones. One of the nonlinear approaches widely used in electroencephalographic (EEG) analyses is the entropy, the measurement of disorder in a system. The present study investigates brain networks applying approximate entropy (ApEn) measure for assessing the hemispheric EEG differences; reproducibility and stability of ApEn data across separate recording sessions were evaluated. Twenty healthy adult volunteers were submitted to eyes-closed resting EEG recordings, for 80 recordings. Significant differences in the occipital region, with higher values of entropy in the left hemisphere than in the right one, show that the hemispheres become active with different intensities according to the performed function. Besides, the present methodology proved to be reproducible and stable, when carried out on relatively brief EEG epochs but also at a 1-week distance in a group of 36 subjects. Nonlinear approaches represent an interesting probe to study the dynamics of brain networks. ApEn technique might provide more insight into the pathophysiological processes underlying age-related brain disconnection as well as for monitoring the impact of pharmacological and rehabilitation treatments.