Miracle-dz/UniFAR-FTUs huggingface dataset:
Enzymatic preactivation of PET substrate for improved interaction with photocatalytic systems and stability

Enzymatic modification of polyester fabrics by an esterase enzyme was used for improvement and prolongation of the photo-catalytic activity of TiO2 nanoparticles. Increased hydrophilicity of the fabric after enzymatic processing gave a higher quantity and better homogeneity of TiO2 nanoparticle deposition. The technology of TiO2 nanoparticle application was optimized and the final properties of finished polyester fabric were evaluated. The photo-catalytic effect was assessed by testing of air pollutant (formaldehyde and ammonia) degradation and by determination of antimicrobial properties of the finished polyester fabric.
The QD-Flash: a quantum dot-based memory device

We demonstrate the large potential of III–V compound semiconductors for a novel type of Flash memory. The concept is based on self-organized III–V quantum dots (QDs). Here the advantages of the most important semiconductor memories, the dynamic random access memory and the Flash are merged. A non-volatile memory with fast access times (<10 ns) and good endurance (>1015 write/erase cycles) as an ultimate solution seems possible. A storage time of 1.6 s at 300 K in InAs/GaAs QDs with an additional Al0.9Ga0. 1As barrier was demonstrated and a retention time of 106 years is predicted by us for GaSb QDs in an AlAs matrix. In addition, a minimum write time of 6 ns is obtained for InAs/GaAs QDs. First prototypes with all-electrical data access prove the feasibility of the concept. The stored information is read-out by a two-dimensional hole gas underneath the QD layer. Time-resolved drain-current measurements demonstrate the memory operations.
A low-cost and high performance ball-milled Si-based negative electrode for high-energy Li-ion batteries

A Si-based anode with improved performance can be achieved using high-energy ball-milling as a cheap and easy process to produce Si powders prepared from a coarse-grained material. Ball-milled powders present all the advantages of nanometric Si powders, but not the drawbacks. Milled powders are nanostructured with micrometric agglomerates (median size ∼10 μm), made of submicrometric cold-welded particles with a crystallite size of ∼10 nm. The micrometric particle size provides handling and non-toxicity advantages compared to nanometric powders, as well as four times higher tap density. The nanostructuration is assumed to provide a shortened Li+ diffusion path, a fast Li+ diffusion path along grain boundaries and a smoother phase transition upon cycling. Compared to non-milled 1–5 μm powders, the improved performance of nanostructured milled Si powders is linked to a strong lowering of particle disconnection at each charge, while the irreversibility due to SEI formation remains unchanged. An electrode prepared in acidic conditions with the CMC binder achieves 600 cycles at more than 1170 mA h per gram of the milled Si-based electrode, in an electrolyte containing FEC/VC SEI-forming additives, with a coulombic efficiency above 99%, compared to less than 100 cycles at the same capacity for an electrode containing nanometric Si powder.
Detailed multi-zone thermodynamic simulation for direct-injection diesel engine combustion

A detailed multi-zone thermodynamic simulation has been developed for the direct-injection diesel engine combustion process. For the purpose of predicting heterogeneous-type combustion systems, the model explores the formation of pre-ignition radicals, start of combustion (SOC), and eventual heat release (including oxidation of incomplete combustion products). These mechanisms are predicted based on the conceptual model of Dec, which provides complete descriptions for the evolution of a reacting diesel fuel jet. Six zones are developed to take into account the surrounding bulk gas, liquid-phase fuel, vapor-phase fuel, pre-ignition mixing, fuel-rich combustion products, as well as the diffusion flame combustion products. The predicted cylinder pressures and heat release rates are compared to the experimental measurements from a 4.5 l, inline four-cylinder John Deere diesel engine for a range of operating conditions with different engine speeds and loads, and exhaust gas recirculation levels. Specifically, the engine possessed a compression ratio of 16.6, and had a bore and stroke of 106 and 127 mm. The results suggest that the simulation is not only valid under the conventional combustion condition, but also successfully predicts combustion processes under high exhaust gas recirculation level conditions. In particular, the detailed thermodynamics and characteristics with respect to the combustion process are investigated under different exhaust gas recirculation levels.
Post‐fallow tillage and crop effects on soil enzymes and other indicators

Soil changes induced by crop rotations and soil management need to be quantified to clarify their impact on yield and soil quality. The objective of this study was to investigate the effect of continuous oat (Avena sativa L.) and a lupin (Lupinus albus L.)‐oat rotation with and without tillage on soil enzymes, crop biomass and other soil properties In year 1, oat and lupin were grown in undisturbed plots or in plots subjected to disc tillage. Crop residues were incorporated before oat was sown in year 2 in the disc‐tilled plots or remained on the soil surface of untilled plots. Soil samples were collected regularly and analysed for pH, organic C, Kjeldahl‐N, mineral N, extractable P, and the enzyme activities of β‐glucosidase, cellulases, acid phosphatase, proteases, urease, and culturable bacteria and fungi. The main crop and tillage effects on soil parameters were: β‐glucosidase activity was greater after lupin than after oat, and the opposite was true for the number of culturable fungi. Organic carbon, phosphatase, cellulase and protease were greater in tilled soil than in the absence of tillage. Associations between variables that were stable over the 2 yr were those for mineral N and urease activity, cellulase activity and pH, and that of phosphatase activity and organic C. Our results contrast with most of the previous information on the effect of tillage on soil enzymes, where the activities were reported to be unchanged or decreased following tillage. This difference may be related to the small organic C content of the soil and to the fact that it was under fallow prior to the start of the experiment. In consequence, incorporation of residues would provide new sources of labile organic C for soil microbes, and result in increased enzymatic activity. The results obtained suggest that in coarse‐textured soils poor in organic matter, tillage with residue conservation after a period of fallow rapidly improves several soil characteristics and should be carried out even if it were to be followed by a no‐till system in the following years. This should be taken into consideration by land managers and technical advisers.
Occurrence of environmentally relevant pharmaceuticals in Italian drinking water treatment plants

The occurrence and seasonal distribution of 14 pharmaceutical substances of different classes were investigated in two drinking water treatment plants (DWTPs) supplied by the two main Italian rivers, the Po and the Adige (Northern Italy). The therapeutic categories of the selected pharmaceuticals included anti-inflammatory drugs, β-blockers, lipid regulators, diuretics, anti-epileptics, antibiotics and a steroidal hormone. The named compounds were assessed in samples collected from the river water inlet and after each purification stage (sand filtration, ozone treatment, granular active carbon (GAC)). Six of the 14 selected pharmaceuticals were found in all analysed samples, with concentration levels ranging from 1 ng l−1 for atorvastatin to 69 ng l−1 for atenolol in the drinking water produced. The granular active carbon stage resulted the most efficient in eliminating the examined chemicals from the water (removal range: 12–95%, average: 68%), while the sand filtration stage resulted the least effective treatment (removal range: 4–37%, average: 13%). The observed differences between winter and summer conditions, in terms of residual concentrations and number of detected analytes, seemed to depend mainly on the quality of the river water supplies. To the best of our knowledge, these are the first reported data on the presence of pharmaceuticals in drinking water obtained from the water treatment of these two rivers.
Manipulation on the Morphology and Electrical Properties of Aligned Electrospun Nanofibers of Poly(3-hexylthiophene) for Field-Effect Transistor Applications

We prepared aligned poly(3-hexylthiophene) (P3HT) nanofibers for the application of organic field-effect transistor (OFET) by two-fluid coaxial electrospinning (ES) technique using P3HT as core and PMMA as shell, followed by extraction of PMMA. Effects of shell flow rate and thermal annealing temperature on the morphology and optoelectronic properties were explored. The experimental results showed that the prepared P3HT nanofibers were highly aligned and their diameters were smaller in the case of low shell flow rate. The OFET carrier mobility of aligned P3HT ES nanofibers using the low shell flow rate could be dramatically improved up to 3 orders of magnitude (1.92 × 10−1 cm2/V·s with the on/off ratio of 4.45 × 104) in comparison with those from the high shell flow rate. The results of wide-angle X-ray scattering (WAXS) and photophysical properties (optical absorption and polarized photoluminescence) suggested the enhancement of π−π stacking and crystallinity of P3HT in the nanofibers at a lower shell fl.
THE CHEMISTRY AND BIOLOGY OF LEFT-HANDED Z-DNA

CONTENTS PERSPECTIVE AND SUMMARY 792 INTRODUCTION 793 MOLECULAR STRUCTURE OF Z-DNA 795 METHODS FOR DETECTING Z-ONA 803 Physical-Chemical Methods 804 Use of Specific Anti-Z-DN A Antibodies 806 PHYSICAL-CHEMICAL STUDIES OF Z-DNA 809 Ultraviolet Circular Dichroism and Absorbance 809 Raman Spectra 810 Nuclear Magnetic Resonance Studies 8 1 1 Other Methods 813 Theoretical Analyses: Energetics and Mechanics 813 CHEMICAL FACTORS INFLUENCING THE EQUILIBRIUM BETWEEN BAND Z-DNA 816 Covalent DN A Modifications 816 Ions, Solvents, and Small Molecules 818 Cytosine Methylation in CG Sequences Stabilizes Z-DNA 819 NEGATIVE SUPERCOILING STABILIZES Z-DNA 821 Topological Constraints in DN A 821 Form V DNA 825 PROTEINS THAT BIND TO Z-DNA 826 NUCLEOTIDE SEQUENCES THAT FAVOR Z-DNA FORMATION 828 Polymers and Repetitive Sequences, e.g. d(CA/GT}n 828 Z-DNA in Other Naturally Occurring Sequences 829 CYTOLOGICAL STUDIES OF Z -DNA IN CHROMOSOMES 830 Drosophilia and Chironomus 830 Other Species : 831
On the nature of the bonding of lone pair ligands to a transition metal

We report an analysis of the interaction of the closed shell, lone pair ligands CO, NH3 and PF3 with a Cu surface. The surface is represented by one and by five atom clusters. The interaction is analyzed with the constrained space orbital variation, CSOV, method which leads to a division of the interaction into several steps and permits an unambiguous assignment for the energetic importance of each step. The importance of the σ repulsion between the ligand lone pair and the metal is demonstrated and the significance of the dipole moment of the ligand is shown. The charge rearrangements are divided into intra‐unit polarization and inter‐unit donation between the units. Formation of covalent chemical bonds is not particularly important for NH3; the bonding can be viewed as electrostatic and arising because of the large NH3 dipole moment. For CO and PF3, covalent bonds are formed by metal to ligand π donation; for CO, the relative importance of dπ and valence 4pπ for this bonding is examined.
Pelvic Gynecology Intervention, Complications and Significance of Teamwork Collaboration with Abdominal Surgeon

Extensive gynecologic surgery often entails meticulous dissection near the bladder, rectum, ureters, and great vessels of the pelvis. Complications of gynecologic surgery include hemorrhage, infection, thromboembolism, and visceral damage. The risk of complications depends upon the extent and approach to surgery and patient characteristics. Understandably, the more common complications from this surgery relate to injuries to these viscera and occur during extensive resections for the treatment of cancer or when anatomy is distorted due to infection or endometriosis. Injuries to the gastrointestinal components are common during open gynecological surgery. Any delay in diagnosing a bowel perforation can lead to serious fecal peritonitis and even death. If a patient is experiencing pain, tachycardia, and fever following surgery, bowel injury should be suspected, warranting immediate consultation with a general surgeon. Gynecologists routinely operate on patients with risk factors for bowel injury; obesity, endometriosis, multiple abdominal procedures, pelvic inflammatory disease, history of malignancy, and advanced age. A general surgeon is often called, however, for bowel repairs that can be performed by a gynecologist with sufficient training and experience. There are instances, however, in which a general surgical consultation may not be readily available, another reason to master repair of bowel injuries encountered during gynecologic surgery. In conclusion, sufficient training of principles of intestinal surgery, and close collaboration with general surgeons is very important for management of these complications and a successful outcome. Keywords: Gastrointestinal, injury, gynecologist, training, surgeon, management.
Competitive Binding in Magnesium Coordination Chemistry: Water versus Ligands of Biological Interest

Density functional theory and continuum dielectric methods have been employed to evaluate the free energy of successive aqua-substitution reactions: [Mg(H2O)6-m-nLmL‘n]2+mz+ny + Lz → [Mg(H2O)5-m-nLm+1L‘n]2+(m+1)z+ny + H2O. The ligands Lz or L‘y under consideration are simple organic molecules that model the amino acid residues that are most commonly found as protein ligands to divalent magnesium. In addition, the Protein Data Bank was surveyed for 3-dimensional protein structures of magnesium-binding sites containing only amino acid ligands. The results obtained were used to delineate the most thermodynamically preferable inner-sphere coordination environment for magnesium. The results also suggest an explanation for two phenomena: (i) the observed inner-sphere binding mode of Mg2+ to proteins and (ii) the unique role of Mg2+ as a carrier of water molecules that mediate enzymatic hydrolysis reactions.
MICROBIAL CHANGES ON FRESHLY SLAUGHTERED PORK CARCASSES DUE TO “HOT” LACTIC ACID DECONTAMINATION

We studied the microbial changes on fresh (still warm) pork carcasses immediately after electrostatic spraying of lactic acid solutions and during chilled storage. Lactic acid decontamination (LAD) included electrostatic spraying of hot (55C) solutions of 1% lactic acid for 90 s and 2%- and 5% lactic acid for 30 and 90s. The treatments increased the carcass surface temperature from 22C to about 32-43C. The bactericidal activity of lactic acid killed mainly Gram-negative bacteria. Reductions in total psychrotrophic Gram-negative and Enterobacteriaceae counts were found reliable indicators for the efficacy of LAD. Hot 2-5% LAD treatments achieved overall reductions in Gram-negative psychrotrophs ranging from 0.8 to more than 1.4 log 10 cfu per cm 2 . Overall reductions in mesophilic Enterobacteriaceae counts ranged from approximately 1.2 to more than 1.8 log 10 cfu per cm 2 . Treatments with 1% lactic acid achieved marginal 0.5-0. 6 overall log 10 reductions in these groups of organisms. Bactericidal effects after LAD occurred during a lag period of whose duration increased with the lactic acid concentration of the spray solution. The lag lasted less than 1 day on 1% LAD, 2 days on 2% LAD and 4 days on 5% LAD meat. During these lags the meat surface pH rose from pH 2.7 to 3.2 immediately after LAD to pH 4.8 to 5.2. During aerobic chilled storage after LAD the growth of Gram-negative psychrotrophs was controlled only temporarily. These organisms became the dominant group of organisms. The practical utility ofelectrostatic spraying of fresh pork carcasses with hot 1-5% LAD to improve the keeping quality is questionable.
Ruthenium(II) Isocyanide Complexes Supported by Triazacyclononane/Trithiacyclononane and Aromatic Diimine: Structural, Spectroscopic, and Theoretical Studies

Ruthenium(II)−isocyanide complexes bearing cyclic tridentate amine/thioether (1,4,7-trimethyl-1,4,7-triazacyclononane, Me3Tacn/1,4,7-trithiacyclononane, [9]aneS3) and aromatic diimine (1,10-phenanthroline, phen/2,2′-bipyridine, bpy) have been prepared. The molecular structures of [(Me3Tacn)(bpy)Ru(t-BuNC)]2+, [([9]aneS3)(phen)Ru(t-BuNC)]2+, and the nitrile-ligated congener [(Me3Tacn)(phen)Ru(CH3CN)]2+ show that the Ru−C distances in the isocyanide complexes are sensitive to the electron richness of the metal center, and isocyanide has a stronger trans influence than nitrile. The lowest-energy dipole-allowed absorptions for the isocyanide and nitrile complexes (λmax = 330−405 and 417−458 nm, respectively, emax = (3−6) × 103 dm3 mol−1 cm−1) are assigned as dπ(RuII) → π*(diimine) metal-to-ligand charge transfer (MLCT) transitions. These complexes are emissive in glassy MeOH/EtOH at 77 K upon photoexcitation and give emission at λmax = 477−601 nm. Density functional theory (DFT) calculations and charge decomp.
An efficient synthesis of new fused 1,2,4-triazines as potential antimicrobial and anticancer agents

The objective of this work is synthesis of some fused 1,2,4-triazine derivatives and study the fields of applications for the synthesized compounds (their antimicrobial and anticancer activities). Methods; new series of fused 1,2,4-triazine derivatives (4, 5 and 7) were prepared via the cyclization of 5-substituted-3-phenyl-2-(amino)thiocarbonyl-1,2,4-triazine -6- one (3) with acetic anhydride, phenacyl bromide and ethyl choloroacetate under reflux. Condensation of 7 with aromatic aldehydes yielded the corresponding arylidene derivatives (10a,b). Acetylation of compounds 5, 7 and 10a,b with acetic anhydride afforded the formation
Thermodynamic parameters of the complexation of trivalent lanthanides by monocyclic and bicyclic cryptands and the tripodal ligand tris(3,6-dioxaheptyl)amine in propylene carbonate

Complexation of lanthanide cations by the monocyclic trioxa (2.1) and tetraoxa (2.2) cryptands, the bicyclic tetraoxa (2.1.1), pentaoxa (2.2.1), and hexaoxa (2.2.2) cryptands, and the related tripodal ligand tris(3,6-dioxaheptyl)amine (tdoha) in propylene carbonate has been investigated at various temperatures by a competitive potentiometric method with Ag+ as auxiliary cation. Values of the stability constants of the 1 : 1 cryptates and the 1 : 1 and 1 : 2 tdoha complexes are given for eight cations from La3+ to Yb3+, as well as the complexation enthalpies and entropies for La3+, Er3+, Pr3+, and Eu3+ complexes. The ligand tdoha is a weaker complexing agent than all cryptands but a stronger one than related crown ethers. For all nitrogen-containing ligands, the stabilities of the complexes increase with the atomic number of the lanthanides, whereas they decrease for the polyethers. All complexes are enthalpy stabilized, the entropic contributions being favourable to the complexation in some cases, and unfavourable in some others. The macrobicyclic effect is important if 2.2.1 is compared to 2.1, and entirely of enthalpic origin, but much weaker if 2.2.2 is compared to 2.2, due to unfavourable enthalpic contributions counterbalancing favourable entropic factors.
Electroanalytical Determination of Cadmium(II) and Lead(II) Using an Antimony Nanoparticle Modified Boron‐Doped Diamond Electrode

We report the simultaneous electroanalytical determination of Pb2+ and Cd2+ by linear sweep anodic stripping voltammetry (LSASV) using an antimony nanoparticle modified boron doped diamond (Sb-BDD) electrode. Sb deposition was performed in situ with the analytes, from a solution of 1 mg L-1 SbCl3 in 0.1 M HCl (pH 1). Pb2+ inhibited the detection of Cd2+ during simultaneous additions at the bare BDD electrode, whereas in the presence of antimony, both peaks were readily discernable and quantifiable over the linear range 50-500 mu g L-1. Ex situ AFM characterization of the BDD electrode after Sb deposition showed a distribution of nanoparticles ranging from 3 to 110 nm in height, and 8.5 to 506.5 nm in diameter across the electrode surface, which corresponded well to the low mass of Sb expected on the BDD with respect to the voltammetric data.
Aspects of the oxygen atom transfer chemistry of tungsten

The oxygen atom transfer chemistry of most elements that form stable metal-oxo compounds, among them tungsten, is unsystematically developped at present. Reported here are certain aspects of the oxo transfer chemistry of tungsten Schiff base and N,N-disubstituted dithiocarbamate (R 2 dtc) complexes, which are compared with the far more extensively examined chemistry of molybdenum with these ligands. A reproducible preparation of WO 2 (acac) 2 (4, acac=acetylacetonate(1−) is described
Two modes of capacitively coupled rf discharge in CF4

Capacitively coupled rf discharge in pure CF4 was studied using a one-dimensional self-consistent particle-in-cell Monte Carlo model. Two different discharge modes are observed depending on the discharge conditions: the regime of electronegative plasma with high-electron temperatures in the bulk, and the regime of electropositive plasma with abnormally low electron temperatures in the bulk. The characteristic features of the two discharge modes are considered. A sharp transition from the former to the latter mode is observed with an increase in applied voltage. The dependence of the transition voltage on gas pressure is analyzed. In the studied range of gas pressures, the existence of a high-temperature mode in an electronegative gas like CF4 is suggested by the balance between the ionization rate and attachment rate in the bulk region. As a result, the transition voltage increases with gas pressure because of the increased relative role of electron attachment. It is shown that the differences in the used electron cross-section sets may noticeably affect the simulation results and the discharge properties. Three different electron cross-section sets for CF4 are considered. In particular, the transition voltage between the two discharge modes differs essentially for different cross-sections used. In order to analyze the fundamental causes of this difference, a detailed comparison of three cross-section sets was done on the basis of the Monte Carlo calculation of swarm parameters in constant electric fields.
Wafer reuse for repeated growth of III–V solar cells

The epitaxial lift‐off (ELO) technique can be used to separate a III–V solar cell structure from its underlying GaAs or Ge substrate. ELO from 4‐inch Ge wafers is shown and 2‐inch GaAs wafer reuse after lift‐off is demonstrated without degradation in performance of the subsequent thin‐film GaAs solar cells that were retrieved from it. Since a basic wet chemical smoothing etch procedure appeared insufficient to remove all the surface contamination, wafer re‐preparation is done by a chemo‐mechanical polishing procedure. Copyright © 2010 John Wiley & Sons, Ltd.