Computerized Developments in Design,Generation, Simulation of Meshing,and Stress Analysis of Gear Drives

The paper represents new computerized developments in design, generation, simulation of meshing, and stress analysis of gear drives. The main contents of the paper are: (i) application of a predesigned parabolic function of transmission errors for reduction of noise, (ii) computerized simulation of noise caused by transmission errors, (iii) modification of the basic algorithm of tooth contact analysis, and (iv) application of approaches developed for enhanced design and simulation of meshing of the following gear drives: (a) spiral bevel gear drives, (b) face-gear drives (including an approach for grinding), and (c) modified helical gear drives. The developed theory is illustrated with numerical examples.     

Mechanochemical Synthesis of Urea Adducts with Long Chain Alkyl Derivatives

The adducts of urea and solid alkyl derivatives can beobtained mechanochemically in good yields. Theproducts synthesized by grinding the solid reagentshave identical IR spectra and XRD powder patterns tothose obtained by crystallization from ethanolicsolutions.     

On the Gauss curvature of maximal surfaces in the 3-dimensional Lorentz-Minkowski space

Partially supported by DGICYT Grant PB 90-0014-C03-02.     

Distributional Modes for Scalar Field Quantization

We propose a mode-sum formalism for the quantization of the scalar field based on distributional modes, which are naturally associated with a slight modification of the standard plane-wave modes. We show that this formalism leads to the standard Rindler temperature result, and that these modes can be canonically defined on any Cauchy surface.     

Characterization of galactooligosaccharides derived from lactulose

Galactooligosaccharides are non-digestible carbohydrates with potential ability to modulate selectively the intestinal microbiota. In this work, a detailed characterization of oligosaccharides obtained by transgalactosylation reactions of the prebiotic lactulose, by using β-galactosidases of different fungal origin (Aspergillus oryzae, Aspergillus aculeatus and Kluveromyces lactis), is reported. Oligosaccharides of degree of polymerization (DP) up to 6 were detected and quantified by HPLC-ESI MS from a complex mixture produced by transgalactosylation reaction with A. oryzae (GOSLuAo), whereas only carbohydrates up to DP4 and DP5 were found for those obtained from the reaction with β-galactosidases from K. lactis (GOSLuKl) and A. aculeatus (GOSLuAa), respectively. Disaccharides (galactosyl-galactoses and galactosyl-fructoses) and trisaccharides were characterised in the three mixtures by GC-MS as their trimethylsilyl oximes. Galactosyl- and digalactosyl-glycerols were produced during the transgalactosylation reaction of lactulose with β-galactosidases from A. aculeatus and K. lactis, due to the presence of glycerol as enzyme stabiliser.     

Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II

N-substituted benzenesulfonamides, incorporating the N-amino-, N-hydroxy- and N-methoxy-moieties at the sulfonamide zinc binding group, have been investigated as CAIs by means of inhibition and structural studies, unraveling interesting aspects related to their inhibition mechanism.     

Time resolved spectroscopy of 2-(dimethylamine)fluorene. Solvent effects and photophysical behavior

The effect of different solvents on the fluorescent properties of 2-(dimethylamine)fluorene (DAF) were studied. In aprotic solvents we detected a strongly emissive intramolecular charge transfer (ICT) state that decayed by intersystem crossing to triplet. In proton-accepting solvents DAF exhibits in the excited state an intramolecular proton transfer. An ionized species is postulated, which simultaneously twists to a rotated conformation in the excited state. Thus, the specific solvent interactions supplement but do not replace the twist mechanism and accompany the charge transfer accepted as the prerequisite for twisted intramolecular charged transfer (TICT) state formation.     

Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations

A multi-scale computational protocol, which combines Quantum Mechanics and Molecular Mechanics (QM/MM) calculations with the polarisable continuum model (PCM), has been used to study the tetramethylrhodamine isothiocyanate (TRITC) fluorophore, embedded in three different environments, namely in water, on an amorphous silica surface and covalently encapsulated in a silica nanoparticle (C dot). Absorption and emission spectra have been simulated by using TD-B3LYP/PCM calculations, performed on the TRITC ground and excited state geometries, optimized at the QM/MM level. The results are in good agreement with experimental data confirming the caging effect played by the silica shell on the mobility of the TRITC molecule when covalently encapsulated in silica nanoparticles. This could result in a decrease of the nonradiative decay rate and thus an increase of the quantum yield of the molecule.