Miracle-dz/UniFAR-FTUs huggingface dataset:
Inhibition of Oral Bacteria by Phenolic Compounds. Part 1. QSAR Analysis using Molecular Connectivity

Minimal inhibitory concentrations towards three oral bacteria were determined for a large (>100) number of structurally diverse phenols and related compounds. Inspection of these data suggests phenolic recognition sites in which ligand binding is dominated by hydrophobic interactions, with lesser contributions from steric factors and hydrogen bonding. This interpretation is supported by structure-bioactivity correlation equations obtained for Porphyromonas gingivalis and Streptococcus sobrinus using molecular connectivity descriptors, but not for Selenomonas artemidis. “Classical” molecular connectivity indices cannot adequately account for the growth-inhibitory properties of phenols towards the latter bacterium.
Ultrafiltration and nanofiltration membranes applied to the removal of the pharmaceuticals amoxicillin, naproxen, metoprolol and phenacetin from water

BACKGROUND: In the removal of pharmaceuticals present in aquatic systems by membrane processes, some important issues must be explored in order to obtain a better knowledge of the global process. Among these issues, a better understanding of the influences of the operating parameters on the membrane flux, an analysis of membrane resistances and fouling, and determination of the removal of specific substances, must be studied. RESULTS: Four selected pharmaceuticals (amoxicillin, naproxen, metoprolol and phenacetin) were subjected to ultrafiltration (UF) and nanofiltration (NF) processes for their removal from several water matrices. The determined permeate fluxes at the steady state were affected by the main operating conditions: molecular weight cut-off (MWCO) of the membrane, transmembrane pressure TMP, cross-flow velocity and temperature. The retention coefficients with the UF membranes followed the sequence naproxen > metoprolol > amoxicillin > phenacetin, and with the NF membranes, followed the trend: amoxicillin > naproxen > metoprolol > phenacetin, due to the role of other mechanisms such as size exclusion and electrostatic repulsion. In the case of the selected water matrices, the retention coefficient was referred to some quality parameters (total organic carbon, chemical oxygen demand and absorbance at 254 nm), leading to moderate (UF) or high (NF) removals of the organic matter content. CONCLUSIONS: The NF CK membrane achieved the highest retention of these pharmaceuticals (excepting phenacetin), and provided retentions for quality parameters around 80% in the four water systems tested. Copyright © 2011 Society of Chemical Industry
Determination of the molecular packing in the crystal of coumarin by means of potential-energy calculations

Coumarin (o-coumaric acid lactone, C 9 H 6 0 2 ) forms orthorhombic crystals, space group Pca21, Z= 4, a= 15.466 (12), b= 5.676 (6), c= 7.917 (6) A. The structure was solved by potential-energy calculations coupled with the minimum residual analysis. Three-dimensional X-ray data were measured with an offline Siemens automatic single-crystal diffractometer by the co-scan technique. The refinement was carried out by least-squares methods and the final R is 0.048. The carbon and oxygen atoms of coumarin lie in the same plane, the greatest deviation being 0.015 A. The crystal packing is characterized mainly by van der Waals and dipole-dipole interactions. However, the dipole-dipole contribution to the total potential energy does not seem to determine the molecular packing.
Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations

A classical molecular dynamics simulation including three-body corrections was compared with combined ab initio quantum mechanics/molecular mechanics molecular dynamics simulations (QM/MM–MD), which were carried out at Hartree–Fock (HF) and density functional theory (DFT) level for Ca2+ in water. In the QM approach the region of primary interest—the first hydration sphere of the calcium ion—was treated by Born–Oppenheimer quantum mechanics, while the rest of the system was described by classical pair potentials. Coordination numbers of 7.1, 7.6, and 8.1 were found in the classical, the HF, and the DFT simulation, respectively, using the same double-ζ basis set in both QM methods. The CPU time for one DFT step was about 50% above the time for a HF step, but due to a smaller number of steps needed for equilibration in the DFT case, there was no significant difference in the overall simulation time.
Oxygen surface diffusion in three-dimensional Cu2O growth on Cu(001) thin films

By studying the growth of Cu2O islands during the initial oxidation stage of Cu(001) with in situ transmission electron microscopy, it is found that the dominant mechanism for the growth of three-dimensional islands is surface diffusion of oxygen. However, there exists a non-negligible contribution to the metal oxide growth by another mechanism, probably direct impingement of the oxygen atoms on the oxide island. These results demonstrate the importance of surface conditions in oxidation.
Ultrafiltration of Coagulation-Pretreated Serratia marcescens Fermentation Broth: Flux Characteristics and Prodigiosin Recovery

The dead-end ultrafiltration (UF) of coagulation-pretreated fermentation broth of Serratia marcescens SMΔR for prodigiosin recovery was studied. Experiments were performed using different types (regenerated cellulose, YM; polyethersulfone, PES) and molecular weight cut-offs (MWCOs, 1–10 kDa) of the membranes, feed concentrations of prodigiosin (300–1000 mg/L), applied pressures (68.9–206.8 kPa), and stirring speeds (200–400 rpm). With the same MWCO, the YM membrane had a higher retention of prodigiosin and a lower flux than the PES membrane. A two-fold concentration of prodigiosin was observed in the retentate using a 1-kDa YM membrane compared to the concentration in the permeate using a 10-kDa YM membrane. In addition, the extent of membrane fouling was quantitatively analyzed in terms of the modified fouling index. Flux decline in the present batch UF process was mainly due to cake layer formation and partly due to pore blocking. A two-stage UF process was proposed for this purpose, with 81% recovery yield and four-fold concentration.
Nanometric Aluminum in Explosives

Aluminum nanopowders, because of their larger surface area, can increase the burning rate of propellants. It has been suggested that the powders could also enhance the detonation properties of certain explosives. For these reasons, an experimental study was undertaken to compare the performance of nanometric and micrometric aluminum in various explosives. No enhancement of performance was found in plastic-bonded explosives. In fact, a reduction of the detonation velocity was found in plastic-bonded explosives that are based on an energetic binder system. No increase of the detonation velocity was found in mixtures of aluminum and either Composition B or Ammonium Nitrate Fuel Oil, but a small increase in the heat of detonation was measured. The mixture of TNT and nano-aluminum demonstrated higher detonation velocities and heats of detonation. The increase was higher at small charge diameters. Nanometric aluminum was shown to reduce the critical diameter of such mixtures, and it is concluded that the nano-aluminum reacts faster than regular micron-size particles in TNT/Al compositions.
Filter Press for Electrodewatering of Waterworks Sludge

An electrodewatering filter press was designed and its performance was evaluated for basic operating parameters such as the electric field strength, time of electric field application, and changes in pressure. Dewatering efficiency improves with the increase of the electric field strength, application time, and pressure. Considering the operating costs due to energy consumption and electrode erosion, the optimal conditions were found to be 70 V/cm of electric field strength, 30 min of application time, and 588 kPa of pressure. The rate of electrodewatering doubled compared with that of mechanical dewatering (MDW) while the water content of the dewatered cake decreased by 25%. When an electric field is applied to the cake, clogging of the filter cloth becomes minimized due to electrophoretic mobility. The discharge of water from the cake porous matrix is facilitated owing to electroosmosis and thermal effect due to joule heating. As a result, the dewatering capacity of electrodewatering improves compared with the mechanical dewatering. The energy consumption of electrodewatering was about 370–450 kWh/t (dry solid), which accounts for only one tenth of the existing sludge treatment costs.
A history of the Australian wine show system

Historically, the Show System has evolved from the British agricultural show tradition, and this study is an attempt to explain how it has adapted specifically to raise the standards of Australian wine production. The review falls into four time phases, which establish links between the evolution of the Show System and developments within the Australian wine industry itself. It finds an organisation that continues to reinvent itself in its efforts to advance the quality and commerce of Australian wine.
Characteristics and shelf-life of Corn Milk Yogurt

The chemical, physical and microbial characteristics, and shelf-lives of corn milk and cow milk yogurts were compared. Fat content of the corn milk yogurt was lower but protein content, hardness, consistency and counts of Streptococcus thermophilus and Lactobacillus delbrueckii subsp. bulgaricus were higher than those of the cow milk yogurt. In the sensory evaluation study, the appearance, color and flavor of both yogurts were not significantly different (P>0.05) at the end of 14 days of storage at 5°C. Fatty acid esters were not found in the cow milk yogurt while they were present as the main flavor compounds in corn milk yogurt. Shelf-lives of corn milk and cow milk yogurts were 14 days at 5°C. Results obtained suggest that corn milk is a potential raw material for making a novel yogurt.
Toward Quantitative CFD Prediction of Contaminant Particle Deposition against Surfaces in Large Forced-Ventilation Food Plants

This article discusses the application of a computational fluid dynamics (CFD) approach for constructing a numerical methodology based on Reynolds-Averaged Navier-Stokes (RANS) equations in order to accurately determine particle deposition rates against surfaces subjected to a low-velocity turbulent airflow. We began by studying a horizontal duct flow configuration and validating the numerical output for airflow pattern and particle deposition rate predictions against published numerical data. The main outcome of this first part of the study was that when starting from a one-way coupling Lagrangian formulation, accurate prediction of particle deposition rates strictly requires the construction of a sufficiently fine mesh (characterized by a dimensionless “distance to wall” criterion y+ lower than 4) and the use of a turbulence model accounting for turbulence anisotropy in combination with a near-wall “two-layer zonal” boundary condition. The CFD methodology set up was then used to predict airflow patterns together with airborne deposition of spherical 1–50 μm particles against all the surfaces in an 87 m3 ventilated cold room filled with 9 big rectangular parallelepipeds. The results demonstrated close agreement in air velocity predictions and showed particle deposition rates varying with both room wall surface type and orientation and with particle diameter due to the different physical phenomena involved. This paper is the first attempt to predict particle deposition in such a large volume, corresponding to a food-processing environment.
MODELING HEAT AND MASS TRANSFER IN THE HEAT TREATMENT STEP OF YERBA MATÉ PROCESSING

The aim of this research was to estimate the leaf and twig temperature and moisture content of yerba mate branches (Ilex paraguariensis Saint Hilaire) during heat treatment, carried out in a rotary kiln dryer. These variables had to be estimated (modeling the heat and mass transfer) due to the difficulty of experimental measurement in the dryer. For modeling, the equipment was divided into two zones: the flame or heat treatment zone and the drying zone. The model developed fit well with the experimental data when water loss took place only in leaves. In the first zone, leaf temperature increased until it reached 135°C and then it slowly decreased to 88°C at the exit, despite the gas temperature, which varied in this zone from 460°C to 120°C. Twig temperature increased in the two zones from its inlet temperature (25°C) up to 75°C. A model error of about 3% was estimated based on theoretical and experimental data on leaf moisture content.
EVALUATION OF THE BIOLOGICAL VALUE OF THE FRUIT OF SEVERAL HOT PEPPER (CAPSICUM ANNUUM L.) CULTIVARS

The biological value of the fruit of hot pepper five cultivars: 'Cyklon', 'Orkan', 'Wul- kan', 'Chillina' and 'Devilla' was compared. It was found that the quality parameters depend on the cultivar. The highest content of dry mass was identified in cv. 'Wulkan' and the lowest one in cv. 'Chillina'. On the other hand, the highest yield of dry mass, capsaicinoids and carotenoids was found in cultivars 'Devilla' and 'Chillina'. A significant positive correlation between the content of dry mass and capsaicinoids was found in Polish cultivars: 'Cyklon', 'Orkan' and 'Wulkan'. Independently of the cultivar the fruit of hot pepper accumulated the greatest amounts of potas- sium and nitrogen.
Nitrogen, Phosphorus, and Sulfur Fertility of Hybrid Canola

Abstract Production of new high-yielding canola hybrids has been extremely prolific and, as a consequence, very little work has been performed to assess the fertility requirements of these crops. A series of experiments (14 site-years) was carried out over three years (1999–2001), primarily to assess the nitrogen (N) fertility of canola hybrid cultivars and at the same time ascertain whether the associated phosphate and sulfur (S) fertility are influenced by N application. All experiments included 12 rates of N (0 to 220 kg N ha−1 in 20 kg ha− 1 increments) and three rates of either P2O5 or S (0, 20, and 40 kg ha− 1) with blanket application of other nutrients. Although differences in the performance of individual canola hybrid cultivars can be significant in some cases, the term “hybrid” in this study does not refer to the performance of one specific cultivar, but to the group of hybrids tested. Under an identical nutrient regime, on average, hybrid cultivars produced a 17% higher seed yield, but did not reach maximum potential; on average, this result, occurred under a higher N fertility regime at which hybrid cultivars produced 33% higher yields than did conventional cultivars. To maintain maximum yield, hybrids must be supplied with phosphate and S at levels that are similar to those used on conventional cultivars. Hence, it would appear that hybrids are more efficient scavengers of soil nutrients, a fact that may have serious ramifications for the fertility of the following crops.
Holdup of Dispersed Phase in a Mixer-Settler Extraction Column

Holdups in a stirred liquid-liquid dispersion were measured in a single-stage mixer-settler column equipped with a lifter turbine impeller. There was a large difference in dispersed phase holdup between the local positions above and below the impeller. The data of holdup below the impeller are described by a model based on a dispersed-phase transfer due to the holdup difference, those of holdup above the impeller by the relative velocity between the dispersed and the continuous phases. The transfer coefficient of the dispersed phase is given as a function of the agitation speed, the relative velocity being correlated with the agitation speed, the interfacial tension and the density difference between the phases.
Oligomer Content of α-Pinene Secondary Organic Aerosol

The quantity, extraction efficiency, and molecular composition of non-volatile oligomeric species in SOA generated by the reaction of α-pinene with ozone were studied. Two different methods of determining the total particulate mass in the reaction chamber were compared and found to be in good agreement when changes in the partitioning of semi-volatile compounds to the particle phase during measurement were properly handled. Almost all of the non-volatile organic carbon formed by the reaction was collected and recovered by extraction with organic solvents; recoveries with water extraction were somewhat lower. The identities of compounds extracted by the various solvents were determined using electrospray ionization Fourier transform ion cyclotron resonance (ESI-FTICR) mass spectrometry. Over 80% of the peaks weighted by mass and intensity were the same in the spectra of samples obtained from different extraction solvents. Standard addition plots were used to determine the amounts of two commercially available monomer compounds in the SOA extracts. When the response factors for those compounds were applied to other monomers detected in the mass spectra, the weight percent of monomers was estimated to be slightly less than 50%, with the remaining mass (over 50%) assigned to oligomers. The oligomer content is sufficiently large that it should be taken into account when modeling the formation and properties of laboratory SOA.
Raman studies on nanocomposite silicon carbonitride thin film deposited by r.f. magnetron sputtering at different substrate temperatures

Raman studies of nanocomposite SiCN thin film by sputtering showed that with increase of substrate temperature from room temperature to 500 °C, a transition from mostly sp2 graphitic phase to sp3 carbon took place, which was observed from the variation of ID/IG ratio and the peak shifts. This process resulted in the growth of C3N4 and Si3N4 crystallites in the amorphous matrix, which led to increase in hardness (H) and modulus (E) obtained through nanoindentation. However, at a higher temperature of 600 °C, again an increase of sp2 C concentration in the film was observed but the H and E values showed a decrease due to increased growth of the graphitic carbon phase. The whole process got reflected in a modified four-stage Ferrari–Robertson model of Raman spectroscopy. Copyright © 2010 John Wiley & Sons, Ltd.
Bubble injector effect on the gaslift efficiency

() An experimental in®estigation has been made of the influence of the initial bubble size and bubble concentration distribution on the gaslift efficiency for a ®ertical air water flow through a pipe of 72-mm dia. and 18-m height. Three significantly different bubble injectors were used. It was found that with decreasing bubble size, the liquid production increases at constant gas flow rate and, hence, the gaslift efficiency increases. Also, the initial concentration distribution can be significant, as this distribution can influence the coalescence of bubbles close to the injector. With decreasing bubble size, the transition from bubbly flow to slug flow can be postponed. This is one of the main reasons for the beneficial effect of the bubble size on gaslift efficiency. A theoretical model has been de®eloped to predict the influence of the bubble size on the gaslift efficiency. The agreement is reasonable.
ROW TREATMENT OF SOIL WITH TETRAMETHYLTHIURAM DISULPHIDE FOR CONTROL OF BLACKROOT OF SUGAR-BEET SEEDLINGS. I. GREENHOUSE TESTS

The prevention of blackroot of sugar-beet seedlings has been attempted in greenhouse experiments, by row applications of different proprietary compounds to naturally-infested field soils representing three distinct types and differing biologically with respect to associated pathogens.Segmented seed, var. U.S. 215 × 216, was used in all the tests as was also a standard, commercial fertilizer. In earlier trials, the chemical under test and the fertilizer were added separately to a measured volume of rootrot soil. In later trials, the chemical mixed with the fertilizer was incorporated with the soil by a method approaching more closely that employed in field practice. The two procedures, designated as the precision and the surface application method, respectively, are described in detail. Calculations for the requisite amounts of chemical and fertilizer were made on the basis of sugar-beet rows in the field being spaced 22 in. apart, i.e., 23,760 linear feet of row per acre.Tetramethylthiuram disulphide (50%.
Sterilization of Bacillus subtilis Spores Using an Atmospheric Plasma Jet with Argon and Oxygen Mixture Gas

To determine an efficient sterilization mechanism, Bacillus subtilis spore samples were exposed to an atmospheric plasma jet. By using argon/oxygen mixture gas, the decimal reduction value was reduced from 60 s (using argon gas) to 10 s. More dramatically, after 5 min treatment, the colony-forming unit (CFU) was reduced by six orders. To understand the underlying mechanism of the efficient sterilization by plasma, the contributions from heat, UV radiation, charged particles, ozone, and reactive oxygen radicals were distinguished in this work, showing that charged particles and ozone were the main killing factors. The shape changes of the spores were also discussed.
RAFT with Bulk and Solution Polymerization: An Approach to Mathematical Modelling and Validation

Reversible addition fragmentation chain transfer (RAFT)-mediated polymerization is a novel technique used to impart a living character in free radical polymerization. A mathematical model accounting for the concentrations of the propagating, intermediate, dormant and dead chains is developed based on their reaction pathways. The kinetic scheme used includes initiation, propagation, pre-equilibrium, core-equilibrium and termination of the propagating radicals along with termination reactions of the carbon-centered intermediate radical. This model is combined with chain-length dependant termination model in order to account for the decreased termination rate. The model has been validated against experimental data for solution polymerization of styrene with dithiobenzoate at 80°C. The fragmentation rate coefficient was used as a model parameter and a value equal to 6×104 sec−1 was found to provide a good agreement with the experimental data. The model predictions indicate that the observed retardation can be attributed to the cross termination of the intermediate radical and, to some extent, to the RAFT effect on increasing the average termination rate coefficient. The hypothesised irreversible self termination was found to have a negligible effect on the polymerization rate. While the linear growth of the number average molecular weight along with the low polydispersity, reveal the living nature of RAFT agent and the importance of the transfer constant in controlling these properties.
LEAD POLLUTION IN AGRICULTURAL SOILS

Summary High concentrations of lead, copper, zinc and cadmium, are reported in agricultural soils of the southern Peak District in association with mining and smelting sites. A reliable background range of lead concentrations in non-contaminated soil was established and the relative topsoil enhancement (RTE) ratio was found to be a useful index of pollution. A wide range of amounts of lead was extracted from soils by dilute nitric acid; the higher end of the range may result from free lead oxides being present in some polluted soils. The amount of lead extracted also depended on the composition of the soil, a soil containing vermiculitic clay minerals maintained a very low lead concentration in solution. The effects of site history, weathering and redistributive processes are discussed.