Proton binding onto soil by nonelectrostatic models: isolation and identification of mineral contributions

In this paper a methodological approach is proposed to validate mechanistic modeling for proton binding onto active sites of mineral and soil samples by reducing the uncertainty and arbitrariness of model schematization. This approach is based on the quantitative formulation (X-ray calibration method) of a simulating mineral mixture (SMM) accounting for the main mineral phases in the soil (quartz, goethite, hematite, muscovite, clinochlore). Mineral and organic contributions were separated by comparing titration curves of river sediment and SMM. Specific mineral contributions to the acid properties of SMM were separated by comparing titration models of SMM and single minerals. Different nonelectrostatic models were used for titrations of SMM and single minerals: two-site/three-KH models (one amphoteric plus one monoprotic site) for clay minerals and SMM; one-site/two-KH models (one amphoteric site) for goethite and hematite; and a one-site/one-KH model (one monoprotic site) for quartz. Crossed-comparisons of titration models allow for identifying and quantifying the specific contributions of the distinct edge hydroxyl groups of iron oxides, clay minerals, and quartz in the different pH ranges. In particularthe amphoteric sites of aluminosilicates mainly contribute in the acid-neutral pH range, the amphoteric sites of iron oxides take part in the neutral-basic range, and finally the monoprotic edge hydroxyl groups of quartz react in the upper basic region of pH. The good simulation of the acid-base properties of SMM (according to single mineral titration models and quantitative composition by X-ray) confirms both model schematization and SMM formulation. Speciation diagrams of the active sites of the different mineral components (aluminosilicates, iron oxides, and quartz) were obtained by implementing the database of a dedicated software with the apparent equilibrium constants regressed by titration modeling of single minerals.     

Development and applications of surface-activated chemical ionization

This review regards the recently developed ionization source named surface-activated chemical ionization (SACI) that employs an interaction with a surface placed at low voltage for the activation of the ionization of sample molecules to increase the sensitivity in the analysis of various compounds of biological and clinical interest. These results are due to the strong chemical noise decrease and the increase of ionization efficiency. This ionization source has been employed for the analysis of various compounds of different molecular mass and polarity (addicted and pharmaceutical drugs, amino acids, steroids, peptides, and proteins). The SACI development theoretical mechanism, benefits, disadvantages, applications, and future developments are reported and discussed.     

有效控制板坯浇铸用的技术软件包

近年来，达涅利自动化公司在板坯连铸控制方面积累了相当多的经验。和达涅利威恩联合公司(薄板坯连铸机)及达涅利戴维狄斯汀顿(厚板坯连铸机)合作顺利完成的大量工程项目使本公司能够开发一套改善生产流程和优化浇铸过程的技术方案。这些方案是以技术软件包的形式，随硬件、软件、文件及服务一起提供的，它们可以安装在新建连铸机上或改造后的现有装置上。介绍了板坯连铸的主要技术软件包和成功应用的某些现有项目。     

Confinement-Shear Lattice Model for Concrete Damage in Tension and Compression: II. Computation and Validation

The concrete material model developed in the preceding Part I of this study is formulated numerically. The new model is then verified by comparisons with experimental data for compressive and tensile uniaxial tests, biaxial tests, and triaxial tests, as well as notched tests of mode I fracture and size effect.     

Synthesis, biological activity, and ADME properties of novel S-DABOs/N-DABOs as HIV reverse transcriptase inhibitors

Previous studies aimed at exploring the SAR of C2-functionalized S-DABOs demonstrated that the substituent at this position plays a key role in the inhibition of both wild-type RT and drug-resistant enzymes, particularly the K103N mutant form. The introduction of a cyclopropyl group led us to the discovery of a potent inhibitor with picomolar activity against wild-type RT and nanomolar activity against many key mutant forms such as K103N. Despite its excellent antiviral profile, this compound suffers from a suboptimal ADME profile typical of many S-DABO analogues, but it could, however, represent a promising candidate as an anti-HIV microbicide. In the present work, a new series of S-DABO/N-DABO derivatives were synthesized to obtain additional SAR information on the C2-position and in particular to improve ADME properties while maintaining a good activity profile against HIV-1 RT. In vitro ADME properties (PAMPA permeation, water solubility, and metabolic stability) were also experimentally evaluated for the most interesting compounds to obtain a reliable indication of their plasma levels after oral administration.     

Effects of reinforcing fibers on the crystallization of polypropylene

The effects of the incorporation of different types of fibers on the crystallization kinetics and thermodynamics of isotactic polypropylene (iPP) are investigated. The study is mainly performed by thermal analysis, both in isothermal and constant cooling rate conditions, utilizing differential scanning calorimetry (DSC). The crystallization kinetics of the studied composites is successfully described by the Avrami model. Moreover, the effects of different kind of fibers are studied comparing the values of kinetics parameters such as the Avrami exponent n, the kinetic constant of the crystallization rate, Kn and the half‐time of crystallization, T 1/2. The results of the investigation show that the fibers behave as effective nucleant agents for the crystallization of polypropylene. In fact, a dramatic decrease of the half‐time of crystallization, T1/2, as well as a sensible increase of the overall crystallization rate, Kn, are observed in the presence of all the fibers analyzed. These effects are more marked in the presence of aramid fibers. The Avrami model is successfully applied to describe the crystallization kinetics of the composites. The kinetic curves obtained under non‐isothermal conditions confirm the results obtained under isothermal conditions and demonstrate the nucleating action of the fibers on the PP crystallization. Furthermore, the spherulite growth and the transcrystallinity on the surface of the fibers are investigated by optical polarizing microscopy. It is observed that transcrystallinity takes place in all kind of fibers studied, but also in this case, aramid fibers are the most effective in promoting transcrystallinity.     

Chemical characterisation of Thymus populations belonging from Southern Italy

The genus Thymus L. consists of many species of herbaceous perennials and sub-shrubs. A chemical characterisation of a collection of Thymus spp. originated from regions of Southern Italy was performed using GC and GC/MS. The accessions were collected from various natural habitats of the Basilicata and Puglia Regions and transferred into a new uniform environment. The study showed that amongst the 22 components of the oils the most recurrent ones were geraniol, thymol and α-terpinene followed by linalool, citral and trans-caryophillene. Cluster analysis led to the identification of two chemotypes: geraniol and thymol/α-terpinene; only a biotype remained separate from all others, probably because of its high content linalool (58%).     

Incorporation of nisin in poly (ethylene-co-vinyl acetate) films by melt processing: a study on the antimicrobial properties

Both industry and academia have shown a growing interest in materials with antimicrobial properties suitable for food packaging applications. In this study, we prepared and characterized thin films of ethylene-co-vinyl acetate (EVA) copolymer with antimicrobial properties. The films were prepared with a film blowing process by incorporating a nisin preparation as an antimicrobial agent in the melt. Two grades of EVA containing 14 and 28% (wt/wt) vinyl acetate (EVA 14 and EVA 28, respectively) and two commercial formulations of nisin with different nominal activities were used. The effect of the nisin concentration also was evaluated. The films with the highest antimicrobial activity were those formulated with nisin at the highest activity and EVA with the highest content of vinyl acetate. The use of the commercial formulation of nisin with high activity in the EVA films allowed reduction in the amount of nisin needed to provide antimicrobial properties. Consequently, the mechanical properties of these films were only slightly inferior to those of the pure polymers. In contrast, films prepared by incorporating more of the nisin with lower activity had poor mechanical properties. The effect of different processing temperatures used in the preparation of the films on the antimicrobial properties of the films also was evaluated. The materials displayed antimicrobial properties even when they were prepared at temperatures as high as 160 °C, probably because of the very short processing time (60 to 90 s) required for preparation.     

Toxic metals (Hg, Cd, and Pb) in fishery products imported into Italy: suitability for human consumption

Mercury, cadmium, and lead concentrations were determined in various fishery products (fishes, cephalopod molluscs, and crustaceans) imported into Italy from many European and non-European coastal countries. Considerable differences were found in the concentrations of these metals among the products tested. The highest mean Hg concentration was found in fishes (0.21 μg g(-1) wet weight), whereas cephalopods had the highest mean Cd concentration (0.35 μg g(-1) wet weight). Swordfish (0.80 μg g(-1) wet weight), longtail tuna (0.53 μg g(-1) wet weight), and thornback ray (0.52 μg g(-1) wet weight) had the highest concentrations of Hg, whereas maximum Cd concentrations were found in samples of common cuttlefish (0.85 μg g(-1) wet weight) and common octopus (0.64 μg g(-1) wet weight). The majority of the samples analyzed were in compliance with European Union legislation, except for a few cases. The calculated mean weekly intakes of Hg, Cd, and Pb through consumption of the fishery products tested were all below the legislated respective provisional tolerable weekly intakes. In general, the samples analyzed were considered safe to eat with regard to the metal concentrations found and the allowable intakes based on legislation. Nevertheless, the consumption of some species may be of significant importance for consumer health.