Monte Carlo and event-driven dynamics of Brownian particles with orientational degrees of freedom

Recently, a simple scaling argument was introduced that allows us to map, with some precautions, Brownian and Monte Carlo dynamics for spherical particles. Here, we extend the scaling to study systems that have orientational degrees of freedom and carefully asses its validity over a wide region of temperature and density. Our work allows us to devise a Brownian Monte Carlo algorithm that produces, to a good approximation, physically meaningful trajectories with a minimum programming effort, although at the expense of some sampling efficiency.     

Simultaneous size and velocity measurements of cavitating microbubbles using interferometric laser imaging

In this paper, interferometric laser imaging droplet sizing—ILIDS—is applied to incipient cavitation in the wake of a marine propeller model with the aim to evaluate simultaneously bubbles velocity and diameter. Until now, the feasibility of this technique has been demonstrated especially in sprays of water droplets in air where an optimal light scattering is obtained thanks to the spherical shape and to the given relative refractive index. In the present setup, to allow simultaneous size–velocity measurements, a single camera is used and the object distance over lens diameter ratio is kept as small as possible, thus increasing the size measurement resolution. These details, together with the algorithms used for image analysis at each single frame and in two consecutive frames, allow deriving cavitation bubble size and velocity distributions in the propeller wake.     

Resolution of (R,S)-flurbiprofen catalysed by dry mycelia in organic solvent

Mycelia of Aspergillus oryzae display high enantioselectivity towards (R)-flurbiprofen and can be efficiently used in pure organic solvent for the resolution of (R,S)-flurbiprofen through esterification. The use of the lyophilized mycelia facilitates the separation process so that in one step the two enantiomers of flurbiprofen, which are both valuable for pharmaceutical applications, can be easily separated. The biotransformation can be carried out in different apolar solvents using different primary alcohols as nucleophiles under very mild conditions.     

Molecular dynamics simulation of polymer dispersed liquid crystal droplets under competing boundary conditions

This paper is devoted to the molecular dynamics simulation of structural organization inside a polydispersed liquid crystal (LC) droplet under competing boundary conditions. The droplet is assumed to be placed at the liquid crystal interface between two different regions of the solid polymer matrix, which accordingly separates the droplet into two hemispheres: the first of these is under radial boundary conditions; the second hemisphere is under bipolar boundary conditions. The droplet is considered as a jagged sphere filled with LC molecules, modelled as classical spins (unit vectors), whose centres of mass are associated with sites of a cubic lattice inside the cavity. The orienting action of the polymer matrix, and hence the resulting boundary conditions, are modelled by the interaction between the internal LC molecules (possessing only orientational degrees of freedom), and those of a delimiting surface layer (a jagged spherical shell), whose orientations are fixed, radial or bipolar, respectively. All interactions are modelled by the short range McMillan pair potential. The molecular orientation inside the LC droplet has been determined for various anchoring strengths of the interaction between internal spins and boundary layers. We have investigated the structure of the spherical defect resulting in the central region of the droplet, as well as of the boojum - like defects existing near the poles of the droplet. It has been found that a change of relative radial and bipolar anchoring strengths can affect both central and boojum - like defects. The effect of an external field on the molecular orientation inside the droplet has also been investigated. It has been found that a sufficiently strong external field increases the radius of the spherical defect placed in the central region of the droplet.     

Solvent crystallized syndiotactic polystyrene. Thermal and dynamic-mechanical behavior

The syndiotactic polystyrene can crystallize in different forms, depending on thermal and solvent treatments. The influence of the polymorphism on the dynamic-mechanical behavior has been analyzed. Thermogravimetric and calorimetric analysis were also carried out. The effects of phase transitions and solvent release on the relaxation phenomena were observed, and the correlations between structure and dynamic behavior allow to better understand some aspects of the polymorphism phenomena.     

First direct measurement of the total cross-section of 12C(α,γ)16O

The total cross-section of ¹²C(α,γ)¹⁶O was measured for the first time by a direct and ungated detection of the ¹⁶O recoils. This measurement in inverse kinematics using the recoil mass separator ERNA in combination with a windowless He gas target allowed to collect data with high precision in the energy range E = 1.9 to 4.9 MeV. The data represent new information for the determination of the astrophysical S(E) factor.     

An atom efficient and solvent-free synthesis of structurally diverse amides using microwaves

An array of structurally diverse amides was synthesized efficiently by combining (primary and secondary) amines and carboxylic acids in one-pot under solvent-free microwave (MW) conditions. In most cases, no racemization was observed with optically active inputs and chiral amides were obtained in high ee or de.     

Polarization-selective grating mirrors used in the generation of radial polarization

Two novel methods to control the polarization of laser radiation are presented. The discrimination between different polarization distributions isperformed with a corrugation grating in the top high-index layer of a multilayer mirror, which couples the undesired polarization into a lossy waveguidemode of the multilayer. The generation of radially polarized radiation in a laser resonator is presented as a practical verification of the principle.This revised version was published online in May 2005. The Article Category was removed.This revised version was published online in August 2005 with a corrected cover date.     

H,C, Pt NMR study on platinum(II) interaction with sulphur containing Amadori compounds

The NMR study on the interaction of Pt(II) with Amadori compounds is performed. The Amadori compounds are derived from the reaction of β-d-glucose with l-cystine leading to N,N′-di-(1-deoxy-β-fructos-1-yl)-l-cystine [FruCyscys], and with l-methionine leading to N-(1-deoxy-β-fructos-1-yl)-l-methionine [FruMet].