Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters

Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation on MnOx Clusters: Unraveling Atomistic Features” Gueci et al. [1]. This work described and discussed structural and energetic results, calculated by Density Functional Theory (DFT). In order to get kinetic information, DFT results were refined by an original approach, which will be shortly described in the following article. The crossed analysis of experimental and computational energetic and kinetic data allowed to (i) reconstruct the complicated lattice that connects the primary and secondary mechanisms of the reaction and (ii) identify alternative process pathways capable of by-passing parasitic mechanisms, decreasing selectivity. On the other hand, the data here presented show what is the basic information necessary to obtain the modeling of a complex process of heterogeneous catalysis. Moreover, they can be used either to verify the validity of the discussion outlined in the original article Gueci et al. [1] or as a starting point to computationally explore alternative routes and the related kinetics of the same oxidation processes, in the aim to further optimize the corresponding experimental approach

Benzyl alcohol to benzaldehyde oxidation on MnOx clusters: Unraveling atomistic features

The catalytic oxidation of benzyl alcohol with O2 is a promising option for the production of benzaldehyde, from both environmental and economical viewpoints. In particular, highly dispersed MnOx systems feature good activity and selectivity in a wide range of temperatures, although deactivation phenomena by over-oxidation and/or poisoning of active sites are generally recorded. On this account, a density functional theory study was performed on cluster-sized catalyst models, namely Mn4O8 and over-oxygenated Mn4O9 fragments, to predict the reactivity pattern of MnOx catalysts in the selective aerobic oxidation of benzyl alcohol. Several pathways concur to determine the whole reaction process and all of them were compared to unveil the atomistic details of the alcohol oxidation mechanism. Moreover, assuming that the consecutive formation of benzoic acid affects the activity-stability pattern of the MnOx based catalyst, also the benzaldehyde oxidation mechanism was computationally addressed. A systematic comparison of the benzyl alcohol and benzaldehyde oxidation mechanisms on the Mn4O8 and Mn4O9 fragments reveals some experimental strategies to test the reaction mechanisms and design alternative catalytic routes to decrease undesired parasitic reactions leading to catalyst deactivation. The matching structural, energetic and kinetic data are published in the Data in Brief journal [1]

[Abolishing mandatory routine medical and laboratory examination of food handlers may have influenced the reporting trends of foodborne diseases? Frequency of notified foodborne illnesses in Southern Italy from 1996 to 2009]

The aim of this study is to compare notifications of foodborne diseases in Southern Italy, before and after abolishing mandatory medical and laboratory examination routine. Data were obtained from the National Epidemiological Report of Health Ministry, that includes the annual summaries of foodborne infectious illnesses notified in Italy. The average number of foodborne diseases per million inhabitants per year decreased after the abolishment of health card for all examined conditions. There was a statistically significant reduction in all Regions for Salmonellosis and in Basilicata, Calabria, Campania and Sicily for Brucellosis. Abolishing health card of food handlers workers did not increase trends of foodborne illnesses and foodborne epidemics in Southern Italy. Examined data confirm the substantial effectiveness of food handlers self-control and training as essentials instruments of Evidence Based Prevention

DFT insights into the oxygen-assisted selective oxidation of benzyl alcohol on manganese dioxide catalysts

The reactivity pattern of the MnO2 catalyst in the selective aerobic oxidation of benzyl alcohol is assessed by density functional theory (DFT) analysis of adsorption energies and activation barriers on a model Mn4O8 cluster. DFT calculations predict high reactivity of defective Mn(IV) sites ruling a surface redox mechanism, L-H type, involving gas-phase oxygen. Bare and promoted (i.e., CeOx and FeOx) MnOx materials with high surface exposure of Mn(IV) sites were synthesized to assess kinetic and mechanistic issues of the selective aerobic oxidation of benzyl alcohol on real catalysts (T, 333- 363K). According to DFT predictions, the experimental study shows: i) comparable activity of bare and promoted catalysts due to surface Mn(IV) sites; ii) the catalytic role of oxygen-atoms in the neighboring of active Mn(IV) sites; and iii) a 0th-order dependence on alcohol concentration, diagnostic of remarkable influence of adsorption phenomena on the reactivity pattern. Evidences of catalyst deactivation due to the over-oxidation of benzyl alcohol to benzoic acid, acting as poison of the active sites, are discussed

Application of technological protocols on an industrial scale to improve Seville-style table olive production in Italy and Spain

Improving the fermentation performance of starter strains used in the fermentation of table olives is a biotechnological solution of current interest to improve the quality characteristics of the final product. The aim of this study was to evaluate the use of Lactiplantibacillus pentosus OM13 as a starter culture for the fermentation of Seville-type table olives in two different production areas: Italy and Spain. The starter strain L. pentosus OM13 was inoculated into two different table olive varieties: Nocellara del Belice in Italy and Manzanilla in Spain. Lactiplantibacillus plantarum Vege-Start 60 was used as a commercial control, while an additional control pro- duction was carried out by spontaneous fermentation. The industrial productions consisted of three different protocols, differing in the type of nutrient and the presence/absence of acclimatisation of the starter strain. All trials were subjected to microbiological monitoring, evaluation of acidification dynamics and sensory analysis of the final product. After 90 days, the pH reached values below 5 in the different treatments. The LAB reached microbial loads varying between 6.5 and 8.7 log CFU/mL throughout the monitoring period. The microbial populations of spoilage and/or potential pathogenic microorganisms were variable depending on the microbial group monitored. However, after 12 days of fermentation, Enterobacteriaceae showed values below the detection limit. In contrast, a fluctuating trend was observed for yeasts, Pseudomonadaceae and Staphylococcaceae. Sensory analyses showed variable differences depending on the technological protocol used. Table olives ob- tained with L. pentosus OM13 in the presence of nutrient, activator and acclimatisation period achieved higher overall acceptability values compared to the other trials. The use of adjuvants (nutrients and activators) is a strategy used in the production of table olives fermented with L. pentosus OM13 to improve the sensory char- acteristics of table olives

Functional Living Skills: A Non-Immersive Virtual Reality Training for Individuals with Major Neurocognitive Disorders

The loss of functional living skills (FLS) is an essential feature of major neurocognitive disorders (M-NCD); virtual reality training (VRT) offers many possibilities for improving FLS in people with M-NCD. The aim of our study was to verify the effectiveness of a non-immersive VRT on FLS for patients with M-NCD. VRT was carried out for 10 to 20 sessions, by means of four 3D apps developed in our institute and installed on a large touch screen. The experimental group (EG) and the control group (CG) included 24 and 18 patients with M-NCD, respectively. They were administered the in vivo test (in specific hospital places reproducing the natural environments) at T1 (pre-training) and T3 (post-training); at T2, only EG was administered VRT. Statistically significant differences between EG and CG in all the in vivo tests were found in the number of correct responses; during VRT, the number of correct responses increased, while the execution times and the number of clues decreased. The improvement in the in vivo tests appeared to be related to the specific VRT applied. The satisfaction of participants with the VRT was moderate to high

Enhancing the quality and safety of Nocellara del Belice green table olives produced using the Castelvetrano method

The Castelvetrano method is the most widely used among the various table olive processing styles in Sicily. After debittering, the product is stored at low temperatures to prevent the growth of undesirable microorganisms. In an effort to enhance the production process, yeast isolates underwent genotypic characterization and technological screening. The screening process identified two yeast strains Candida norvegica OC10 and Candida boidinii LC1, which can grow at low temperatures and tolerate high pH values (up to 10) and salinity [10% (w/v)]. During the monitoring period, the inoculated trials showed limited presence of spoilage/pathogenic microorganisms. Additionally, the yeasts limited oxidative phenomena and softening of the drupes. The organic compounds detected were higher in the inoculated trials than in the control, and cold storage induced aromatic decay, which was less pronounced in the trial inoculated with C. norvegica. Sensory analysis revealed that the inoculated trials scored higher in sweetness, hardness and crispness

Rinistachya hilleri gen. et sp. nov.(Sphenophyllales), from the upper Devonian of South Africa

A rich and diverse plant assemblage has been excavated from latest Devonian (Famennian) black shales of the Witpoort Formation (Witteberg Group) at Waterloo Farm, close to the city of Grahamstown (South Africa). Several specimens of a new sphenopsid have been collected. The description of this as a new taxon, here named Rinistachya hilleri, gen. et sp. nov., provides an important addition to the scarce early record of the group. Rinistachya hilleri presents a novel architecture that include apparently plesiomorphic characters, reminiscent of the organisation of the Iridopteridales (including the production of two types of laterals at one node, the location of fertile parts in loose whorls on lateral branches and an organisation of the fertile parts in which they branch several times before bearing distally elongate sporangia). Other characters unambiguously nest Rinistachya within the Sphenopsida (including presence of planate and slightly webbed ultimate appendages and lateral strobili made of successive whorls of fertile leaves with fertile parts located at their axil). This provides strong support for a close relationship between Sphenopsida and Iridopteridales. Rinistachya furthermore represents the first record of a Devonian sphenopsid from Gondwana and extends the known distribution of the Sphenopsida from the tropics to very high palaeolatitudes. It is a new sphenopsid with a peculiar organisation. The new taxon allows better characterization of the initial evolutionary radiation at the base of the group

H2 transformations on graphene supported palladium cluster: Dft-md simulations and neb calculations

Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage

The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -

The spectroscopic constants of AlH, AlH + and AlH -, as well as their counterparts with H/D isotopic substitution, were obtained at the frozen core Full-CI/CBS limit and corrected for the core-correlation, relativistic and diagonal Born\u2013Oppenheimer contributions, calculated by means of different high-level computational methods. On the basis of the obtained values, some accepted experimental result for these astrochemically relevant species is questioned