Miracle-dz/UniFAR-FTUs huggingface dataset:
Three-Dimensional Pt-on-Au Bimetallic Dendritic Nanoparticle: One-Step, High-Yield Synthesis and Its Bifunctional Plasmonic and Catalytic Properties

Pt-based bimetallic dendritic nanoparticles (NPs) with noncompact nanobranches show great potential as catalysts for reducing Pt consumption, providing a high surface area and facilitating the enhanced performance in the catalytic applications. However, developing a one-step route to synthesize such dendritic NPs with a well-defined morphology at room temperature is still a great challenge and has been rarely reported. Herein, we report a one-step, room-temperature, and aqueous route for the synthesis of Pt-on-Au bimetallic dendritic NPs with noncompact nanobranches (denoted as BDNNNs) in high yield (similar to 100%). These BDNNNs have many big gaps available among the Pt nanobranches, which are important for providing a high electrochemical surface area. Methanol was selected as a model molecule for studying the electrocatalytic performance of BDNNNs. Interestingly, it is found that BDNNNs have a higher electrochemically active area than Au@Pt core/shell NPs with a rough surface and thus lead to higher catalytic activity for methanol oxidation. Moreover, for BDNNNs, the surface plasmonic resonance (SPR) peak of the Au core can be observed even when many Pt nanobranches are supported on the Au core because of the noncompact Pt nanobranches, which is important for in situ spectroscopic (such as surface-enhanced Raman scattering) characterization of catalytic reactions.
Assessment of anatomical characteristics of wood-bark, sapwood and heartwood - in hardwoods species of Galician oaks by image processing: relationship with age.

Our work on the physical properties of wood in hardwood species, Quercus robur L. , Q. petraea (Matts) Liebl. , and Q. pyrenaica Willd. , for study its use in cooperage, began with the proportion appraisal of bark, sapwood, and heartwood, and its relationship with age, to know and assess the variation thereof in the Galician oaks. To properly perform our study, it was necessary to fell several Quercus trees within the study area (Galicia, NW Spain). In total, 45 trees were selected in 15 different stands located in the Galician provinces of Lugo and Ourense, from which we obtained 45 slices of wood at 60 cm height on the tree trunk. There are many anatomical differences between hardwood and softwood species; however wood parts of a tree system are common to both. The analysis of different proportions of bark, sapwood, and heartwood made it possible to reveal: i) the rapid growth of Quercus pyrenaica gives rise to the formation of large proportion of heartwood in a few years; ii) Quercus petraea has the largest proportion of heartwood, but the studied trees are older and their growth is slower than the other species; iii) Quercus robur has an intermediate growth between the other two species. Therefore, our aim was to carry out a complete description of these parts of the wood, later, in upcoming work estimate their physical properties for use in cooperage industry
Prediction of the Liquid-Crystalline Property Using Different Classification Methods

This article reports a new approach to predict the liquid crystalline behavior using three classes of machine learning algorithm: eager learners (C4.5, random tree, random forest, reduced error pruning tree), lazy learners (k-nearest neighbor, non-nested generalized exemplars with prototypes), and neural networks. The performance analysis for these algorithms supposes calculating the errors both for the training and validation data, in order to determine the accuracy in building the model and its generalization capability. A large database containing 390 compounds with different units connected to the bis- and tris-phenyl aromatic, azo-aromatic, azomethinic types was used as example. The prediction of liquid crystalline property is correlated with chemical structure, type of compound, molecular weight, and a series of structural characteristics estimated by mechanical molecular simulation. Advantages and disadvantages are discussed for each method; the best results are obtained with lazy classification algorithms, especially with our original one, non-nested generalized exemplars with prototypes (NNGEP). [Supplementary materials are available for this article. Go to the publisher's online edition of Molecular Crystals and Liquid Crystals for the following free supplemental resource: Data Base]
Antimicrobial potential of synthesized zinc oxide nanoparticles against gram positive and gram negative bacteria

AbstractAntimicrobial potential of synthesized zinc oxide (ZnO) nanoparticles against four bacteria strains (Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853, as gram negative bacteria, Staphylococcus epidermidis PTCC 1114 and Staphylococcus aureus ATCC 25923 as gram-positive bacteria) in liquid and solid phases was studied in this work. Firstly, nanoparticle ZnO was prepared by the chemical method with an organic chemical inhibitor. The detail characterization of the nanoparticles was carried out using UV–vis spectroscopy, scanning electron microscopy (SEM), and X-ray diffraction (XRD) analysis. From SEM image analysis, the average particle size was found to be 50 nm. Also, the mean surface area was determined as 90 m2 g−1 by Brauner–Emmet–Teller (BET) analysis. We studied the antibacterial assay, minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and disk diffusion method as per CLSI recommendations and time–kill studies were performed. Disk diffusion stud.
Base-free aerobic oxidation of 5-hydroxymethylfurfural to 2,5-furandicarboxylic acid over a Pt/C–O–Mg catalyst

Base-free aerobic oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-furandicarboxylic acid (FDCA) was realized successfully based on the design of a novel Pt/C–O–Mg catalyst. The properties of this catalyst were characterized using TEM, XRD, XPS and temperature-programmed desorption of CO2. The catalyst had excellent activity and stability, the yield of FDCA reached 97% under optimal conditions (110 °C, O2 1.0 MPa) and the catalyst was used ten times with little loss of activity. The excellent activity and stability may come from the formation of a C–O–Mg bond, which created new, strong and stable basic sites. Further scaling up the reaction by 20 times, the yield of isolated FDCA reached 74.9% with very high purity (99.5%). This FDCA would be used as a substitute of the polymerization monomer for polyethylene terephthalate plastic (PET) synthesis after purification.
Sol–gel synthesis of ladder polysilsesquioxanes forming chiral conformations and hexagonal stacking structures

Ladder polysilsesquioxanes containing ammonium chloride and chiral groups as side-chains were prepared by sol–gel copolycondensation of 3-aminopropyltriethoxysilane and chiral organotriethoxysilane under acidic conditions, forming chiral conformations and hexagonal stacking structures.
A Novel Method for the Determination of Streptomycin Using Sodium Nitroprusside as a Chromogenic Reagent by Spectrophotometry

Abstract A rapid and simple spectrophotometric method for the determination of streptomycin has been developed and validated. The method was based on the reaction of streptomycin with sodium nitroprusside in the alkaline medium forming a red product measured at the maximum absorption of 495 nm. The stoichiometric ratio of the product is 1:1. Beer's law is obeyed in a range of 1.87 µg mL−1 ∼ 279.8 µg mL−1 of streptomycin and ε495 is 6.0 × 103 L·mol−1 cm−1.Under the optimum condition, the equation of linear regression is A = 0.00742 + 0.05683 C (× 105 mol·L−1), with a linear correlation coefficient of 0.9990. The detection limit (3σ/k) is 0.96 µg mL−1, the relative standard deviation (RSD) is 2.40%, and the average recovery rate is 98.3%–102.7%. Every parameter has been optimized, and the reaction mechanism has been studied. The proposed method has been successfully applied to the determination of streptomycin for injections and tablets of pharmaceutical preparation. Analytical results obtained by this new method were very gratifying.
Three-Dimensional Flow Measurements in a Static Mixer

Laminar heat and mass transfer are central to a wide range of industrial processes, encompassing (thermal) processing of viscous fluids, compact equipment for process intensification, and emerging microfluidic devices. Many of these applications incorporate the ‘‘static-mixing principle’’ (stirring of a throughflow by internal elements) for mixing and heattransfer enhancement. Investigations on static mixers primarily concern numerical simulations. Experimental studies, on the other hand, are relatively rare and to date restricted to visualization of mixing patterns or integral quantities as for example, pressure drop and heat-transfer coefficients. The present study expands on this by quantitative experimental analysis of three-dimensional (3-D) flow fields and streamline patterns in a representative static mixer using 3-D particletracking velocimetry. This necessitates tackling of (internal) refractions and reflections caused by the complex mixer geometry. Comparison of experimental results with numerical predictions reveals a good agreement. V C 2012 American
Protein adsorption on functionalized multiwalled carbon nanotubes with amino‐cyclodextrin

A novel amino-cyclodextrin was synthesized, and it was covalently attached to multiwalled carbon nanotubes (MWNTs). The functionalized MWNTs (f-MWNTs) have very good aqueous dispersibility. Bovine serum albumin (BSA) was adsorbed onto f-MWNTs through noncovalent interactions, including the hydrophobic interaction of the residues of BSA with the wall of MWNT and the guest–host interaction of the residues with the cyclodextrin (CD) moieties of f-MWNTs. The ultraviolet–visible (UV–vis) absorption of the f-MWNT-BSA hybrid was measured with UV–vis spectrometer, and the absorbance can be described well with the Beer–Lambert law. The X-ray diffraction patterns have indicated that the crystalline form of BSA has been changed after the adsorption of BSA on f-MWNTs. The circular dichroism spectra have shown that a high percentage of a-helical content can be retained for BSA adsorbed on f-MWNTs. The results also indicate that the change of secondary structure of BSA is mainly due to the hydrophobic interaction of the residues of BSA with the wall of f-MWNT, whereas the secondary structure is much less affected by the interaction of the CD moieties with BSA. V C 2011 American Institute of Chemical Engineers AIChE J, 57: 3507–3513, 2011
Synthesis and in vitro antimycobacterial activities of novel 6-substituted-3(2H)-pyridazinone-2-acetyl-2-(substituted/ nonsubstituted acetophenone) hydrazone

Semra UTKU1,∗, Mehtap GOKCE, Gonul ASLAN, Gul BAYRAM, Mahmut ULGER, Gurol EMEKDAŞ, M. Fethi ŞAHIN Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Mersin University, 33169, Mersin-TURKEY e-mail: utkusemra@mersin.edu. tr Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Gazi University, 06330, Ankara-TURKEY Department of Medical Microbiology, Faculty of Medicine, Mersin University, 33169, Mersin-TURKEY Health Services Vocational School, Mersin University, 33020, Mersin-TURKEY
Cu and Pb accumulation in maize (Zea mays L.) and soybean (Glycine max L.) as affected by N, P and K application

Nitrogen (N), phosphorus (P) and potassium (K) fertilizer application affects soil properties and processes in many ways that remain unclear. The effects of N, P, and K application on plant growth and copper (Cu) and lead (Pb) accumulation, as well as their differences in plant species were thus evaluated in soil-maize and soil-soybean systems. Five treatments were arranged: N, P, and K application (NPK), N and P application (NP), N and K application (NK), P and K application (PK), and CK (no fertilization). Results showed that N application could significantly increase maize shoot Cu concentration and translocation from soil to above ground tissue (p<0.05). However, soybean shoot Cu concentration could not increase with N application. Phosphorus application could effectively decrease the bioavailability of Cu and Pb in both systems. Under nutrients deficiency, soil dissolved organic carbon (C) significantly increased, showing difference in plant species (p<0.05), which further enhanced Cu and Pb mobility in soils. Copper removal from soil positively correlated with plant biomass production with the NPK and NP treatments showing the greatest in both crops. Our results show that, an appropriate increase in P application and decrease in N application are recommended to reduce agro-ecological risks associated with Cu and Pb in soil-plant systems.
Precipitation in low energy helium irradiated molybdenum

Abstract The precipitation of low energy helium injected into molybdenum has been monitored by thermal helium desorption spectrometry (THDS). Precipitates nucleating at vacancies have been studied in the range from n = 1 to n = 2500 He per precipitate. The behaviour of the growing precipitates with respect to helium trapping, self-interstitial capture and emission, and helium release is discussed against the background of results of TEM work done for precipitates with n > 500 He. Evidence is found for (i) “trap mutation” at n = 10 He, i.e. formation of bound self-interstitials around the helium filled vacancy, and (ii) emission of at least one of these “mutation produced self-interstitials” (MPI) at n ∼ 12 He. For larger precipitates (n > 20 He) the emission of single MPI is not apparent. At n = 1000 signs of helium binding to MPI-loops punched out by the precipitates are observed in the spectra.
Analysis of copolymers of styrene and methyl methacrylate using size exclusion chromatography with multiple detection

Size exclusion chromatography (SEC) with differential refractive index (RI), multiangle light scattering (MALS) and UV detectors has been used to obtain information about copolymers of styrene (S) and methyl methacrylate (MMA). Homopolymers PS and PMMA having broad molecular weight distributions, mixtures of PS and PMMA homopolymers, and copolymers containing different weight fractions of S and MMA units were studied. Molecular weight distributions, molecular dimensions and scaling laws are reported for these systems. The behavior of the random copolymers is very different from that exhibited by the heterogeneous mixtures of homopolymers. Thus, the results obtained for the copolymers can be explained by assuming that these molecules have homogeneous distributions of S and MMA units along their chains. On the contrary, the mixtures produce the results that would be expected from heterogeneous combinations of different molecules. The SEC technique offers the possibility of determining the composition of random copolymers and discriminating among random copolymers (having homogeneous distributions of units) and block copolymers.
Fingerprints of antiaromaticity in the negative ion (Li3Al4)− via an ab initio quantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid

Fingerprints of antiaromaticity in the negative ion (Li3Al4)−, this species being realisable via a laser vaporisation technique, are revealed by means of an ab initio quantum-chemical investigation. First, the ground-state equilibrium geometry of this ion is predicted. Also, for the corresponding inhomogeneous electron liquid, the characteristics of the HOMO are studied, both for the square and the rectangular Al4 geometry in two low-lying isomers of the negative ion. There is no particular sensitivity to the change in geometry of the Al4 configuration. Therefore, we have calculated theoretically nucleus-independent chemical shifts (NICS), which contain remarkable fingerprints of antiaromaticity. As to future directions, some comments are added in relation to the Shannon entropy.
Ground Water Transfer Initiates Complete Reductive Dechlorination in a PCE‐Contaminated Aquifer

We conducted a field test to investigate whether ground water transfer from one site (showing complete natural reductive dechlorination of chlorinated ethenes to ethene) could induce full reductive dechlorination at another site polluted with tetrachloroethene and its partial dechlorination products trichloroethene and cis‐dichloroethene (cDCE). Addition of electron donor (lactate) at the test site established low redox conditions but did not stimulate further dechlorination past cDCE. After transferring 2 m3 of ground water from the first site to the test site, full dechlorination commenced and high levels of ethene were measured to distances up to 6 m downstream of the injection location within 7 months. Ground water samples from monitoring wells were analyzed before and after inoculation of the test site for the presence of Dehalococcoides species (16S ribosomal RNA) and vinyl chloride reductase (vCRA) genes using the polymerase chain reaction. These tests showed that Dehalococcoides species were present both before and after ground water transfer, while vCRA genes were detected at the test site only after ground water transfer. The vCRA genes were detected in ground water samples collected 6 m downstream of the injection locations 7 months after ground water transfer, suggesting that the microorganisms carrying the dehalogenase genes were effectively transported in the aquifer.
The role of heteroepitaxy in the development of new thin-film oxide-based functional materials

The methods of synthesis of new oxide compounds and thin-film materials based on the use of heteroepitaxy are considered. The thermodynamic model and the theory of the epitaxial stabilisation phenomenon are outlined, the role of thermodynamic and structure-geometric factors determining the possibility of epitaxial stabilisation of unstable phases is interpreted. The use of epitaxial stabilisation for the design of heterostructures with specific electric properties is demonstrated. The characteristic features of the structural relations between the film and substrate materials, resulting in the formation of thin films with different numbers of variants, are discussed. The bibliography includes 128 references.
The TOPAS symbolic computation system

Computer algebra removes much of the drudgery from mathematics; it allows users to formulate models by using the language of mathematics and to have those models evaluated with little effort. This symbolic form of representation is often thought of as being separate to dedicated computational programs such as Rietveld refinement. These dedicated programs are often written in low level languages; they are relatively inflexible in what they do and modifying them to change functionality in a small manner is often a major programming task. This paper describes a symbolic system that is integrated into the dedicated Rietveld refinement program called TOPAS. The symbolic component allows large functional changes to be made at run time and with a relatively small amount of effort. In addition, the system as a whole reduces the programming complexity at the developmental stage.
Spectroscopy and electron detachment dynamics of C−4, C−6, and C−8

Resonant multiphoton detachment spectroscopy has been used to obtain vibrationally resolved spectra of the C 2Π←X 2Π electronic transitions in C−4, C−6, and C−8. Transitions due to vibrational excitations in the totally symmetric stretching modes as well as the bending modes are observed. The electron detachment dynamics subsequent to multiphoton absorption are studied by measuring the electron emission time profiles and electron kinetic energy distributions. The observation of delayed electron emission combined with the form of the electron kinetic energy distributions indicates that these species undergo the cluster equivalent of thermionic emission. This interpretation is supported by comparing the experimental results to a microcanonical model for cluster thermionic emission.
Ligand Descriptor Analysis in Nickel‐Catalysed Hydrocyanation: A Combined Experimental and Theoretical Study

The problem of choosing the ‘right chelating ligand’ for a homogeneously catalysed reaction is outlined. A model is introduced that combines mechanistic information and ligand descriptors. This model is used together with automated synthesis tools to study the structure-activity relationship in a diverse set of forty-two ligands, and extract information on active regions in the catalyst space. The concept is demonstrated on nickel-catalysed hydrocyanation, using bidentate phosphine and phosphite ligands. The charge at the ligating atoms, the rigidity of the molecules, the steric crowding around the Ni atom, and the bite angle are found to be the most important descriptors. A comparison is made with literature hydrocyanation data and approaches for designing new homogeneous catalysts are discussed.
Colloidal Dynamics in Flow and Confinement

The aim of this thesis is to understand how the diffusive dynamics and flow behaviors of colloidal hard spheres are influenced by the confinement of nearby walls. The Brownian motion of hard spheres in quiescent bulk fluids is well known, but the presence of confining walls generate new physical phenomena which are still incompletely understood. This situation applies already to the case of confinement by a single wall. In the dilute limit, the diffusion is known to slow down and become anisotropic as the wall is approached. Much less is known about the behavior in more concentrated suspensions. In this regime, hydrodynamic interactions between the particles become more important. They are modified by the structure in the fluid, which itself is also modified by the presence of the wall. Introduction of a second wall, or curved walls gives rise to further changes. All these effects are of relevance for practical problems where colloids occur inside (e.g. cylindrical) capillaries. Turning on the flow, e.g. in a micro channel, introduces additional elements. The inherent shear gradients that are set up, will increase the particle collision rate, and can change the fluid structure as well, in particular if the flow rate (i.e. Peclet number) becomes large. Locally, also direct effects of flow past a wall may occur; e.g. slip, which is related to the particle-wall interaction. The modified diffusion and flow near the wall can have significant implications for the transport of suspensions through capillaries.
Preparation of magnetic molecularly imprinted polymer beads and their recognition for baicalein

Magnetite–β-cyclodextrin@poly(ethyleneglycol dimethacrylate-co-methacrylic acid) core–shell microspheres imprinted with baicalein (Fe3O4–β-CD@MIPs) were synthesized by ultrasonic assisted precipitation polymerization (UAPP) using methacrylic acid (MAA) as a functional monomer and EGDMA as a crosslinker in the presence of Fe3O4–β-CD nanoparticles as the template and baicalein (BAI) as the imprinting molecule. The structure, morphology and magnetic properties of the resultant Fe3O4–β-CD@MIPs have been systematically characterized by transmission electron microscopy (TEM), Fourier-transform infrared spectroscopy (FT-IR), vibrating sample magnetometry (VSM), and thermogravimetric analysis (TGA). The unique recognition ability of Fe3O4–β-CD@MIPs for BAI was evaluated by the adsorption experiments via comparing those of Fe3O4@MIPs and Fe3O4–β-CD@NIPs non-imprinted nanoparticles.