A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogs

This work reports the theoretical study of the aromaticity of a series of carbocycles (benzene, cyclohexane, bent and planar cyclooctatetraene) and heterocycles (pyridine, furan, thiophene, pyrrole) and their didehydro forms (arynes and hetarynes). As aromaticity probe Schleyer's NICS were used and represented in two 3D isosurfaces of the electron density. The spatial 3D representation of the NICS is shown to be a powerful tool to visualize the aromaticity (or its absence) of different molecules.     

Effects of High-Pressure Treatment on the Sensory Quality of White Grape Juice

The effects of high-pressure treatment on the colour (objective measurement) and sensory characteristics of white grape juice were studied during storage at 4 °C for 60 days. Grape juice was subjected to three different treatments: 400 or 500 MPa at 2 u °C, and 400 MPa at 40 °C during 10 min. Untreated juice was used as control. Colour parameters (CIE L * a * b *), hue angle (tan m 1 b */ a *), chroma {( a * 2 + b * 2 ) 1/2 }, luminosity Q *{(10 2 log( L *) + 100} and saturation S *( C */ L *) were measured. Juices were evaluated for sweetness, acidity, off-flavour and aroma. High-pressure treatments did not affect the colour parameters of juice, and similar sensory characteristics were observed in both control and treated samples on the first day. The colour and sensory characteristics of pressure-treated samples remained more stable than those of the control juice during 60 days of storage. The control juice was slightly fermented developing some changes in flavour and colour.     

A computational modeling approach of the jet-like acoustic streaming and heat generation induced by low frequency high power ultrasonic horn reactors

High power ultrasound reactors have gained a lot of interest in the food industry given the effects that can arise from ultrasonic-induced cavitation in liquid foods. However, most of the new food processing developments have been based on empirical approaches. Thus, there is a need for mathematical models which help to understand, optimize, and scale up ultrasonic reactors. In this work, a computational fluid dynamics (CFD) model was developed to predict the acoustic streaming and induced heat generated by an ultrasonic horn reactor. In the model it is assumed that the horn tip is a fluid inlet, where a turbulent jet flow is injected into the vessel. The hydrodynamic momentum rate of the incoming jet is assumed to be equal to the total acoustic momentum rate emitted by the acoustic power source. CFD velocity predictions show excellent agreement with the experimental data for power densities higher than W(0)/V ≥ 25kWm(-3). This model successfully describes hydrodynamic fields (streaming) generated by low-frequency-high-power ultrasound.     

Anomalous NMR relaxation in cartilage matrix components and native cartilage: fractional-order models

We present a fractional-order extension of the Bloch equations to describe anomalous NMR relaxation phenomena (T(1) and T(2)). The model has solutions in the form of Mittag-Leffler and stretched exponential functions that generalize conventional exponential relaxation. Such functions have been shown by others to be useful for describing dielectric and viscoelastic relaxation in complex, heterogeneous materials. Here, we apply these fractional-order T(1) and T(2) relaxation models to experiments performed at 9.4 and 11.7 Tesla on type I collagen gels, chondroitin sulfate mixtures, and to bovine nasal cartilage (BNC), a largely isotropic and homogeneous form of cartilage. The results show that the fractional-order analysis captures important features of NMR relaxation that are typically described by multi-exponential decay models. We find that the T(2) relaxation of BNC can be described in a unique way by a single fractional-order parameter (α), in contrast to the lack of uniqueness of multi-exponential fits in the realistic setting of a finite signal-to-noise ratio. No anomalous behavior of T(1) was observed in BNC. In the single-component gels, for T(2) measurements, increasing the concentration of the largest components of cartilage matrix, collagen and chondroitin sulfate, results in a decrease in α, reflecting a more restricted aqueous environment. The quality of the curve fits obtained using Mittag-Leffler and stretched exponential functions are in some cases superior to those obtained using mono- and bi-exponential models. In both gels and BNC, α appears to account for micro-structural complexity in the setting of an altered distribution of relaxation times. This work suggests the utility of fractional-order models to describe T(2) NMR relaxation processes in biological tissues.     

The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3

Chloride complexes of gold(I) (seventeen) and gold(III) (seventeen) with different ligands (including H, C, N, O, P, S as interacting atoms) have been studied at the CCSD(T)/CBS level. The computed geometries were compared with those found in the Cambridge Structural Database and the dissociation energies related with those previously reported in the literature by Yamamoto et al. Some special processes catalysed by these gold complexes such as bond-breaking (dihydrogen, cyclopropane) and arenes reactivity were studied in detail.

     

Applications of High-Hydrostatic Pressure on Milk and Dairy Products

Interest in high-pressure (HP) applications on milk and dairy products has recently increased. Pressures between 300 and 600 MPa has been shown to be an effective method to inactivate microorganisms including most infectious food-borne pathogens. In addition to microbial destruction, it has been reported that HP improves rennet or acid coagulation of milk without detrimental effects on important quality characteristics, such as taste, flavour, vitamins, and nutrients. These characteristics offer to dairy industry numerous practical applications to produce microbial safety, minimally processed dairy products with improved performances, and to develop novel dairy products of high nutritional and sensory quality, novel texture and increased shelf life.     

Luminescence and physical properties of copper doped CdO derived nanostructures

In this paper, we studied the photoluminescence (PL), the morphological, electrical and optical properties of pure and copper-doped cadmium oxide. CdO films were grown by a facile sol–gel spin coating process at 1200 rpm, and doped with copper at 2 and 3%. A (1 1 1)-oriented cubic structure with a lattice parameter of a=4.69 Å was confirmed by X-ray diffraction. Copper was shown to improve the optical transmittance in the short wavelength range of the visible spectrum. The optical band gap of CdO ranged between 2.49 and 2.62 eV as a result of Cu content. At room temperature, resistance fell drastically with Cu doping levels. AFM analysis of samples exhibited nano-mounts and nanowires. Finally, PL results showed a strong blue–violet emission peak at 2.80 eV.