Stereoselective Synthesis and Antiallodynic Activity of 3-Hydroxylated Paroxetines

The design, stereoselective synthesis and in vivo antiallodynic activity of four novel paroxetine analogs, named 3-hydroxy paroxetines (3HPXs), is reported herein. Among the novel synthesized compounds, three showed an antiallodynic effect, while (R,R)-3HPX was found to be 2.5 times more bioactive than (-)-paroxetine itself in neuropathic rats. Consequently, the current investigation not only discloses a novel promising analgesic drug, but also reveals that functionalization at the C3 position of paroxetine could be as effective as the common functionalization at either C4 or within the sesamol group.     

Morphology development in polymer blends

The major morphological changes during polymer blending occur during the initial softening stage. This work explains the evolution of phase morphology of polymer blends from pellets to submicron particles in a co-rotating twin-screw extruder. The extruder was opened and blend samples were taken along its length. The major phase component was extracted by means of a selective solvent so that the dispersed phase morphology could be viewed directly by using scanning electron microscopy. The two systems studied were 80:20 polystyrene/amorphous polyamide and 80:20 polystyrene/polypropylene. In both systems, the initial morphology consisted of sheets of dispersed phase. Holes form in the sheets, and these holes grow as a result of interfacial tension forces until they coalesce with each other, forming thin ligaments. These fluid ligaments are unstable and break up via mixer shear forces. Very large changes in dispersed phase size are observed during the softening stage. The particle size changes less after the polymers are completely melted. The extruder results are compared to results from a batch mixer. The same dispersed phase sheeting mechanism is seen in the initial morphology in the batch mixer and the breakup of the dispersed phase domains parallels the breakup seen in the extruder.     

Prediction of mean square radius of gyration of tree-like polymers by a general kinetic approach

This paper describes a kinetic method to predict the z-average molecular mean square radius of gyration of tree-like polymers formed by irreversible reactions, assuming Gaussian chains. It is based on the population balance equations for the two-sided molecular distributions of pendant chains associated with every chemically distinguishable kind of bonds. An automated method for the solution of those equations is valid both before as well as after gelation for complex kinetic schemes. Examples of its use are presented with polycondensation systems leading to hyperbranched polymers, the anionic polymerization of mono- and divinyl monomers and a radical polymerization with terminal branching and transfer to polymer.     

Recommendations to support interaction with broadcast debates: a study on older adults’ interaction with <Emphasis Type="Italic">The Moral Maze</Emphasis>

Current methods to capture, analyse and present the audience participation of broadcast events are increasingly carried out using social media. Uptake of such technology tools has so far been poor amongst older adults, and it has the worrying effect of excluding the demographic from participation. Our work explores whether a common desire to interact with debates can be tapped with technology with a very low barrier to entry, to both support better engagement with broadcast debates and encourage greater use of social media. This paper describes experiments where older adults interact with a BBC radio debate programme: The Moral Maze. As a result, we obtained common interaction patterns which then are used to define recommendations for software-supported interaction with debates based on theories of argumentation. Our goal is to combine research on computational models of argument and user-driven research on human-centred computing in a project with the potential for high-profile impact in addressing older adults inclusion in the digital economy.     

Mechanisms of Hf dopant incorporation during the early stage of chemical vapor deposition aluminide coating growth under continuous doping conditions

A laboratory-scale chemical vapor deposition (CVD) reactor was used to perform “continuous” Hf doping experiments while the surface of a single-crystal Ni alloy was being aluminized to form an aluminide (β-NiAl) coating matrix for 45 minutes at 1150 °C. The continuous doping procedure, in which HfCl₄ and AlCl₃ were simultaneously introduced with H₂, required a high HfCl₄/AlCl₃ ratio (>∼0.6) to cause the precipitation of Hf-rich particles (∼0.1 μm) at grain boundaries of the coating layer, with the overall Hf concentration of ∼0.05 to 0.25 wt pct measured in the coating layer by glow-discharge mass spectroscopy (GDMS). Below this ratio, Hf did not incorporate as a dopant into the growing coating layer from the gas phase, as the coating matrix appeared to be “saturated” with other refractory elements partitioned from the alloy substrate. In comparison, the Hf concentration in the aluminide coating layer formed on pure Ni was in the range of ∼0.1 wt pct, which was close to the solubility of Hf estimated for bulk NiAl. Interestingly, the segregation of Hf and the formation of a thin γ′-Ni₃Al layer (∼0.5 μm) at the coating surface were consistently observed for both the alloy and pure-Ni substrates. The formation of the thin γ′-Ni₃Al layer was attributed to an increase in the elastic strain of the β-NiAl phase, associated with the segregation of Hf as well as other refractory alloying elements at the coating surface. This phenomenon also implied that the coating layer was actually growing at the interface between the γ′-Ni₃Al layer and the β-NiAl coating matrix, not at the gas/coating interface, during the early stage of the coating growth.     

Study of the Adsorption Space of Modified Clinoptilolites

Carbon dioxide （CO2） adsorption is an important adsorbent characterization method and a significant industrial process. In separation and recovery technology, the adsorption of the CO2 is important to reduce the concentration of this gas considered as one of the greenhouse gases. Natural zeolites, particularly clinoptilolite, are widely applied as adsorbents. In this regard, in the present research, the structure, composition and morphology of modified with hexafluorosilicate （HFSi） and orthophosphoric acid （H3PO4） clinoptilolites were investigated by characterizations and measurements made with, X-ray diffraction （XRD）, thermogravimetric analysis （TGA）, scanning electron microscopy-energy dispersive X-ray analysis （SEM-EDAX） and gravimetric adsorption. Additionally, the surface Chemistry of the modified clinoptilolites was analyzed by applying diffuse reflectance fourier transform infrared spectrometry （DRIFTS）. Further, the interaction of CO2 within the adsorption space of these modified clinoptilolites and a synthetic ZSM-5 zeolite was studied with the help of adsorption measurements. After all, an appropriate theoretical methodology for the analysis of the XRD and adsorption data was applied. The calculated cell parameters of the tested are similar to those reported for a typical clinoptilolite of： a = 17.662 A, b = 17.911A, c = 7.407 ~ and fl = 116.40 The resolution of the TGA derivative profiles indicated the presence of two steps for water release, one of them represents the loss of majority of the water present in the micropores. This was evidenced as a broad peak centered at about 50℃ for the CSW-HFSi-0.1, but at 100 ℃ for the samples CSW-HFSi-0.4. The SEM micrographs corresponding to the modified clinoptilolites, was evidenced that the CSW zeolite shows secondary particles exhibiting diameters from 3 to 40 μm, formed by primary clinoptilolite crystallites showing a crystallite size, φ = 40 nm. The EDAX elemental analysis it can be demonstrated that the exchange process replaced about 85% of the charge compensating ions. The DRIFT spectra of the modified clinoptilolites, specifically, CSW-HFSi-0.1, show a narrow band at about： 3,740 cm-1 corresponding to terminal silanol groups （Si-OH） and a band 3,600-3,650 cm1 resulting from extra-framework AI-OH. With the precision of the measured micropore volumes related to the excellent fitting of the adsorption data by the D-R isotherm equation, it can be affirm that carbon adsorption took only place in the micropore region. The isosteric heat of adsorption calculated for the modified clinoptilolites was greater than those values reported of ZSM-5 zeolite, particle packing silica, dealuminated Y zeolite （DAY） Cd, Zn and Ni-nitroprussides and Cu-nitroprusside and a Ni-MOF. With the obtained result it can be concluded that the modified clinoptilolites with HFSi showed a quality as adsorbent comparable to commercial synthetic zeolites.     

The State‐of‐the‐Art in Predictive Visual Analytics

Predictive analytics embraces an extensive range of techniques including statistical modeling, machine learning, and data mining and is applied in business intelligence, public health, disaster management and response, and many other fields. To date, visualization has been broadly used to support tasks in the predictive analytics pipeline. Primary uses have been in data cleaning, exploratory analysis, and diagnostics. For example, scatterplots and bar charts are used to illustrate class distributions and responses. More recently, extensive visual analytics systems for feature selection, incremental learning, and various prediction tasks have been proposed to support the growing use of complex models, agent‐specific optimization, and comprehensive model comparison and result exploration. Such work is being driven by advances in interactive machine learning and the desire of end‐users to understand and engage with the modeling process. In this state‐of‐the‐art report, we catalogue recent advances in the visualization community for supporting predictive analytics. First, we define the scope of predictive analytics discussed in this article and describe how visual analytics can support predictive analytics tasks in a predictive visual analytics (PVA) pipeline. We then survey the literature and categorize the research with respect to the proposed PVA pipeline. Systems and techniques are evaluated in terms of their supported interactions, and interactions specific to predictive analytics are discussed. We end this report with a discussion of challenges and opportunities for future research in predictive visual analytics.     

Influence of pH on colour and iron content of peptide fractions obtained from bovine Hb concentrate hydrolysates

The effect of pH on colour and iron content (Fe) of peptide fractions obtained from bovine haemoglobin concentrate (BHC) hydrolysates was studied. Four hydrolysates were obtained using three enzymes: Protex‐6‐L (P), Fungal–Protease–Concetrate (FC) and Flavourzyme (F). BHC and its hydrolysates (P, FC, P + F, FC + F) were fractioned at pH 4.5, 7.0 and 9.5. Solubility and Fe from different fractions were measured. Correlations between CIELAB colour parameters and Fe from different fractions were analysed. The colour from different fractions varied from red to yellow (a* and b* positives). Lightness values (L*) ranged from twenty‐four to seventy. FC4.5 and FC + F4.5 fractions were the clearest and yellow (higher L*, b*, h), while BHC9.5 and P + F9.5 fractions had the lowest values of L*, b* and h. There was an inverse linear relationship between b* and L* parameters and Fe from fractions. This relationship could be associated with the pH of extraction. As pH increases Fe significantly increases and lower b* and L* values were obtained.     

Physical and nutritional properties of extruded products based on whole grain with the addition of wild legumes (Vicia lutea subsp. lutea var. hirta and Vicia sativa subsp. sativa)

Flour blends based on whole corn and rice with two added wild legumes at 15% level of cereal replacement were extruded to produce whole grain snacks. Extrusion temperature was 175 °C, and the moisture content was adjusted to 14%. The extruded products were evaluated for their physical, chemical and nutritional properties. Results showed that the addition of legumes produces a decrease in expansion in rice‐containing samples and an increase in solubility in corn‐containing samples. With only 15% of legume added to cereal, a significant increase in protein content and quality was obtained. An increase in fibre, polyphenol, iron and zinc content was also obtained. Protein digestibility was in the range of 81.8–85.3%. Mineral availability ranged from 6.4 to 16.3% for iron and 10–16.3% for zinc. The performance of each mixture during extrusion and the physical properties of the extruded products were considered to be similar to those expected for snack‐type products and described in the literature.