Miracle-dz/UniFAR-FTUs huggingface dataset:
Formation and Electron Diffraction Studies of Ordered 2-D and 3-D Superlattices of Amine-Stabilized Gold Nanocrystals†

Two- and three-dimensional superlattices formed from a family of amine-stabilized gold nanoparticles were investigated by transmission electron microscopy and selected area diffraction studies. The samples were prepared by ligand-exchange reactions between a phosphine-stabilized 1.5 nm precursor and pentadecylamine and exhibit metal core diameters ranging from 1.8 to ∼8 nm. Several of the observed specimens have surprisingly narrow core size dispersity and, as a consequence, form highly organized two- and three-dimensional superlattices. TEM imaging and electron diffraction studies are used to determine both the packing arrangement and the type and degree of order present in these superlattices. Smaller (dCORE ∼ 1.8 nm) nanoparticles form three-dimensional fcc superlattices, a surprising finding in light of the fact that the 1.4 nm precursors have not previously been observed to form such highly ordered superlattices. Narrow dispersity samples of larger nanoparticles (dCORE >5 nm) form organized superlatt.
In situ Synthesis of Poly(ethylene terephthalate)/layered Silicate Nanocomposites by Polycondensation

The goal of the work presented here was to develop nanocomposites consisting of layered silicates and poly(ethylene terephthalate) (PET). Two nanocomposite preparation methods were compared: first, the usual melt compounding technique, and second, in-situ synthesis of PET in presence of different types of layered silicates. Montmorillonite (MMT) without and with organophilic modification was employed as layered silicate. In most cases, PETs with acceptable properties (molecular weight and discoloration) were synthesized in presence of different MMTs although the molecular weights of the in-situ PETs were lower than the control sample. These materials were used as masterbatch for PET nanocom-posites with 5 wt. % inorganic content. The exfoliation in both types of nanocomposites was not complete, but they showed a good distribution of clay within the polymer matrix.
192 Computer-aided search for novel anti-HIV-1 agents presenting peptidomimetics of broadly neutralizing antibodies against the virus envelope GP120 V3 loop

Computer-aided search for novel anti-HIV-1 agents that are able to imitate the pharmacophore properties of the antigen-binding site of a broadly neutralizing mAb 3074 against the envelope gp120 V3 loop was carried out followed by evaluation of their potential inhibitory activity by molecular modeling. In doing so, the following problems were solved: (1) the mAb 3074 amino acid residues responsible for specific binding to the HIV-1 V3 loop were identified from the X-ray structures of this antibody Fab in complexes with the MN, UR29, and VI191 V3 peptides (Jiang et al., 2010); (2) using these data, 2039 possible mAb-3074 peptidomimetics were found by pepMMsMIMIC presenting a public, web-oriented virtual screening platform (Floris et al., 2011); (3) the complexes of these compounds with the above V3 peptides were built by molecular docking and, based on their analysis, the four molecules exhibiting a high affinity to V3 in the in silico studies were selected as the most probable peptidomimetics of mAb 3074 (Figure 1); and (4) stability of the complexes of these molecules with the MN, UR29, and VI191 V3 peptides was estimated by molecular dynamics and free energy simulations. As a result, a key role in specific binding of the selected compounds to the V3 loop was shown to belong to π-π interactions between their aromatic rings and the conserved Phe20 and/or Tyr21 of the V3 immunogenic crown. Similarly to mAb 3074, these compounds were found to block the tip of the V3 loop forming its invariant structural motif, which contains residues critical for cell tropism (Andrianov et al., 2011; Andrianov et al., 2012). In addition, the complexes of interest do not undergo significant changes within the molecular dynamics calculations, exhibiting the low values of free energy of their formation. In this context, the compounds given in Figure 1 are considered as the promising basic structures for the design of novel, potent, and broad anti-HIV-1 drugs.
Growth of Different Nanostructures of Cu2O (Nanothreads, Nanowires, and Nanocubes) by Simple Electrolysis Based Oxidation of Copper

Cuprous oxide (Cu2O) nanostructures have been synthesized by anodic oxidation of copper through a simple electrolysis process employing plain water (with ionic conductivity ∼6 μS/m) as an electrolyte. No special electrolytes, chemicals, and surfactants are needed. The method is based on anodization pursuant to the simple electrolysis of water at different voltages. Platinum was taken as cathode and copper as anode. The applied voltage was varied from 2 to10 V. The optimum anodization time of about 1 h was employed for each case. Two different types of Cu2O nanostructures have been found. One type was delaminated from copper anode and collected from the bottom of the electrochemical cell and the other was located on the copper anode itself. The nanostructures collected from the bottom of the cell are either nanothreads embodying beads of different lengths and diameter ∼10−40 nm or nanowires (length ∼600−1000 nm and diameter ∼10−25 nm). Those present on the copper anode were nanoblocks with a preponderance .
Ceramic Aggregate Sorption and Desorption Chemistry: Implications for Use as a Component of Soilless Media

Ceramic aggregates (Turface® and Profile®) are common soilless media components, but their sorption/desorption chemistry is poorly understood. We investigated: labile (readily desorb-able or readily plant-available) ion concentrations; the effect of rinsing and soaking pretreatments on labile ions; sorption of applied nutrients; and nutrient uptake from the aggregates by plants. Variability in labile ions was extremely high among bags of aggregates. Manganese, boron, magnesium, calcium, sulfur and potassium were most likely to desorb in excess for plants. Phosphorus, iron, copper and zinc were sorbed by the aggregates; only copper was found nearly deficient in plant tissue. Rinsing and soaking pretreatments adjusted labile ions to more suitable concentrations for plants. However, growth data suggested a worst-case scenario of high levels of labile ions may not be mitigated by these pretreatments. With frequent leaching after planting or where the aggregates are a minor component of media, excessive nutrient uptake would likely be limited.
Using Bulk Magnetic Susceptibility to Resolve Internal and External Signals in the NMR Spectra of Plant Tissues

Abstract Internal and external NMR signals from a variety of plant cells and plant tissues can be resolved by changing the bulk magnetic susceptibility (BMS) of the perfusing medium with [Gd (EDTA)]−or Dy(DTPA-BMA). This separation is observed in samples consisting of cylindrical cells oriented along theB0field, and is consistent with established theoretical predictions about BMS effects. Evidence is presented that the shifted signals represent material outside the tissue as well as some contribution from intercellular spaces and cell walls, while intracellular signals are unshifted. The paramagnetic complexes used to separate the signals are shown to be nontoxic and to have no effect on a number of transport processes. The method has been applied to roots, shoots, and giant algal cells, facilitating the interpretation of thein vivospectra from a range of biologically important magnetic isotopes. The potential of the method for studies of transport is illustrated with experiments showing: (i)14N/15N isotopic exchange of nitrate in roots; (ii) the influx of HDO into root and shoot segments; and (iii) the use of saturation transfer to follow water movement into and out of plant cells.
Co‐activation effect of chlorine on the physical properties of CdS thin films prepared by CBD technique for photovoltaic applications

A simple chemical bath deposition (CBD) technique with ultrasonication has been developed and successfully used to deposit cadmium sulfide (CdS) thin films onto glass substrates from a bath containing cadmium salt and thiourea. The structural and electrical properties of the CdS films were investigated. From the X‐ray diffraction pattern, the CdS films were found in both hexagonal and cubic phases. Electrical resistivity, carrier concentration and carrier mobility of the films have been reported. The electrical resistivity of the as‐deposited–annealed films was in the range 106–108 Ω cm and low for chlorine‐doped‐annealed films (10–2–102 Ω cm). From the Hall measurements, the films showed n‐type conductivity. All the results are presented and discussed. The results of the obtained films are promising to find application in optoelectronic devices as well as window material in heterojunction solar cell fabrication. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Single bilayered organic nanotubes: anchors for production of a reusable catalyst with nickel ions

Organic nanotubes self-assembled from lipid compounds facilitate the synthesis of a new nano-catalyst with nickel ions. The nickel ions were fixed on the surface of the organic nanotubes through coordination. The nanotubes catalyzed oxidation of a wide range of organic compounds with hydrogen peroxide without organic solvent, and are reusable in at least five cycles without loss of activity.
Separation of Apolipoprotein A‐I from Human Plasma by On‐Line Two Dimensional Liquid Chromatography

Abstract On‐line two dimensional liquid chromatography (2D LC) was used to determine apolipoprotein A‐I (apo A‐I) in human plasma without sample pretreatment. The water soluble apolipoproteins were separated from other plasma proteins and lipids by reversed phase (RP) LC in the first dimension using acetonitrile/20 mM aqueous ammonium acetate as mobile phase. A strong anion exchange (SAX) column was subsequently employed in the second dimension to separate the apo A‐I in the apolipoprotein fraction using pH gradient elution with simple buffer mixtures of ammonium acetate and ammonium formate as mobile phase. Compared to other methods requiring separation of high density lipoprotein (HDL) fraction by ultracentrifugation and delipidation of apolipoproteins with organic solvents, loss of apo A‐I is avoided in the on‐line 2D approach. The concentration of apo A‐I in plasma, determined by using the calibration curve for commercial apo A‐I, was found to be 1.12 mg/mL. The identity of apo A‐I isolated from human plasma was confirmed by trypsination and peptide mass fingerprinting (PMF).
Studies on some exponential‐screened coulomb potentials

The generalized pseudospectral method is used to study the bound-state spectra of some of the exponentially screened Coulomb potentials, namely, the exponential cosine screened Coulomb (ECSC) and general exponential screened Coulomb (GESC) potential, with special emphasis on higher states and stronger interaction. Eigenvalues accurate up to 11 significant figures are obtained through a nonuniform optimal spatial discretization of the radial Schrodinger equation. All the 55 eigenstates of ECSC potential with n ≤ 10 and 36 eigenstates of GESC potential with n ≤ 8 are considered for arbitrary values of the screening parameter, covering a wide range of interaction. Excited states as high as up to n = 18 have been computed with high accuracy for the first time. Excellent agreement with the literature data has been observed in all cases. All the GESC eigenstates are calculated with much greater accuracy than the existing methods available in literature. Many l ≠ 0 states of this potential are reported here. In both cases, a detailed variation of energies with respect to the parameters in potential is monitored. © 2012 Wiley Periodicals, Inc.
Fabrication and modelling of screen-printed active electrolytic polymer devices

Active polymer materials allow the construction of cheap, flexible circuitry using simple printing techniques. A process and devices capable of performing a variety of circuit functions using electrolytic technology have been developed. The process is based on a simple screen printing system that allows the formation of multilayer circuitry with no active layer-to-layer alignment. Using this system, it has been possible to build a number of circuits utilizing transistor-like electrolytic devices and other active devices with novel topologies. Models have been developed that provide the ability to simulate arbitrary device geometries using a standard-cell approach for the basic elements required. These have allowed accurate simulation of the dynamic response of a number of device structures to be performed.
Intermolecular potential calculations for polycyclic aromatic hydrocarbons

Examen des methodes de calcul des contributions de dispersion et de recouvrement a ce potentiel intermoleculaire. Utilisation d'une methode nouvelle semi-empirique pour construire des potentiels approches, dependant de l'angle, que l'on ajoute aux potentiels electrostatiques (qui resultent des moments quadripolaires permanents). Application au calcul de l'angle entre plans moleculaires dans les dimeres pour benzene, coronene et circumcoronene
Synthesis and structural characterization of a highly ordered mesoporous Pt-Ru alloy via "evaporation-mediated direct templating"

Highly ordered 2D-hexagonal mesoporous Pt−Ru alloy particles were deposited by an electrochemical process after a lyotropic liquid crystalline (LLC) film including both Pt and Ru species was prepared on a conductive substrate from a diluted surfactant solution by casting. We have determined the alloy state by using high-resolution scanning electron microscopy (HR-SEM), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopic (EDS) mapping, and X-ray photoelectron spectroscopy (XPS). The HR-SEM images show that the porous nanostructures are formed over the entire area on the external surface of each particle. The TEM images prove that the pore wall is composed of connected nanoparticles of ca. 3 nm in size and that the lattice fringes assigned to a fcc structure are randomly oriented. The EDS mapping shows both elements of Pt and Ru are well distributed within the pore wall. From the XPS data, Ru atoms in the alloy are thought to basically be in the zerovalent metallic state, Ru(0). Th.
Electrolytic Treatment of Beer Brewery Wastewater

A novel method of beer brewery wastewater treatment was developed based on in situ hypochlorous acid generation. The hypochlorous acid was generated in an undivided electrolytic cell that consisted of two sets of graphite as the anode and stainless sheets as the cathode. The generated hypochlorous acid served as an oxidizing agent to destroy the organic present in the brewery wastewater. An influent chemical oxygen demand (COD) concentration of 2470 mg/L at an initial pH 4.5, a current density of 74.5 mA/cm2, a sodium chloride content of 3%, and an electrolysis period of 50 min resulted in the following values: pH, 6.7; COD, 64 mg/L; biochemical oxygen demand (BOD5), 30 mg/L; total organic carbon (TOC), 40 mg/L; residual total chlorine, 162 mg/L; turbidity, 20 NTU (nephelometric turbidity units); ammonia nitrogen (NH3−N), below the detectable limit; and temperature, 40 °C. The energy requirements were determined to be 56 and 39 W/L, while treating 24 L of beer brewery wastewater with sodium chloride conc.
Improving Sensitivity and Specificity in Breast Cancer Detection Using Raman Spectroscopy and Bayesian Classification

Automated real-time tissue assessment using Raman spectroscopy for breast cancer detection is feasible; however, long-term specificity and sensitivity as reported so far in the literature can still be improved by a more reliable algorithm for breast cancer detection. Applying automatic reduction of background fluorescence to the Raman spectra and Bayesian classification on 18 discriminant Raman bands in the range of 1200–1800 cm−1, we achieved 100% accuracy in classifying breast biopsies of healthy and cancerous tissues, making it suitable for automated breast cancer diagnosis and appropriate for long-term use in real time in a surgery room or research scenarios. The long-term reliability of this approach was cross-validated using three methods: resubstitution, leave-one-out, and holdout. The holdout method has the potential of estimating the upper bound of classification error probability of the Bayesian classifier; the holdout method allowed us to perform 50,000 classification trials with only three misclassifications, which demonstrates that the high performance in sensitivity and specificity will be retained in future applications of this approach for breast cancer detection.
Dynamic behavior of curved double-wall carbon nanotubes with rotating inner tube

It is noted that an oscillator from a curved double-walled nanotube can provide a local stronger periodic adjustable magnetic field than that from a straight double-walled carbon nanotube when the inner tube loses electric neutrality at the ends. Therefore, it is interesting to study the damped rotational and oscillatory behavior of curved double-wall carbon nanotubes (DWCNTs) through a molecular dynamics (MD) simulation approach. As the outer tube is curved, intuitionally, the intertube friction becomes stronger. Hence, the rotational and oscillatory characteristics of a single-wall carbon nanotube (SWCNT) within a curved outer tube might be obviously different from those of SWCNTs within straight DWCNTs. To investigate the effects of curvature on dynamic behavior, a straight (9, 9)/(14, 14) DWCNT is geometrically mapped into three curved bitube systems with different curvatures. In the microcanonical NVE ensemble, the inner tube with initial high speed rotation has damped rotation and oscillation along the curved axis of the outer tube. Energy transfer between two curved tubes is faster than that between two straight tubes. Further, the oscillation of the inner tube is disordered when the curvature is relatively high. The rotational frequency of an inner tube in a curved outer tube decreases more quickly than that in a straight outer tube. Effects of temperature on dynamic behavior of curved double-walled nanotubes are also investigated through a numerical example.
Eiectrosynthesis of conducting polyanilines in biphasic media

P A K NEDUNGADI , SUNITA BAWEJA and K ZUTSHI Department of Chemistry. Umverslly of Rajasthan. Jaipur 302 004, India Abstract. The electrochemical polymerization of aniline has been studied in the biphasJc media. One phase comprises a polar medium containing some added electrolytes and the other a non-polar solvent containing the monomer. Ferric chloride has been used as the supporting electrolyte to catalyse the process of electropolymerization. Polyaniline was obtained in moderate yields with the highest R, of 0.0237% per hour and a maximum polymerization efficiency of 61.65 × 10 2 mol/Faraday. The observations and experimental results suggest a cationic mechanism.
Electrical properties of transparent carbon nanotube networks prepared through different techniques

Ultra‐thin, optically transparent and electrically conducting films of pure carbon nanotubes (CNTs) are widely studied thanks to their promise for broad applications. In the present work, we study and compare different deposition techniques for the production of these networks: dip‐coating, spray‐coating, vacuum filtration and electrophoretic deposition on a quartz glass using single‐walled carbon nanotubes (SWCNTs) produced by the HiPCo method. In order to optimize the networks, besides the various deposition techniques we also investigate how the optical and electrical properties vary if the networks are fabricated from different CNTs, all synthesized by the CVD method: SWCNTs, DWCNTs and MWCNTs. As the main criteria for evaluating the quality of these CNT networks we measure the electrical surface resistance at a certain optical transmittance and correlate it to the morphology (homogeneity and roughness) of the networks. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Latex Immunoagglutination Assay in Lab-on-a-Chip

Latex immunoagglutination assay (LIA), also known as latex agglutination test or turbidimetric/nephelometric particle immunoassay, has been popular in clinical diagnostics due to its simplicity. Lab-on-a-chip, a miniaturized laboratory device made with semiconductor manufacturing technologies, has a strong potential in point-of-care testing (POCT). Demonstration of LIA in lab-on-a-chip format, both microchannel and microdrop types, has not been fully successful due to the mixing problem inherent in lab-on-a-chip. In this article, current technical hurdles for conducting LIA in lab-on-a-chip are addressed, such as mixing, optical detection, and device reusability, and possible solutions are suggested. In addition, potential applications are presented, including medical/veterinary diagnostics, detection of waterborne pathogens, and controlled environment agriculture.
New Approach for the Controlled Cross-Linking of Polyaniline: Synthesis and Characterization

A new strategy has been employed to control the cross-linking of polyaniline that allows the synthesis of high molecular weight, conducting copolymers. The new method utilizes aniline−formaldehyde condensates (AFC) to establish the upper limit of possible cross-link sites in an AFC−polyaniline copolymer. By changing the ratio of AFC to aniline during the polymerization reaction, it is possible to control the number of cross-linking sites, and in turn the bulk conductivity and molecular weight. The copolymer is obtained by oxidizing aniline in the presence of AFC, where the aniline is oxidized to form polyaniline through a cation radical mechanism. The AFC present in the mixture terminates the propagation of polyaniline chains while at the same time binding it to the AFC backbone. In essence, the AFC polymer molecules tether together polyaniline chains to form much larger molecular weight molecules. Varying the ratio of AFC to aniline monomer prior to chemical polymerization allows control over the conduct.
Preparation and Electrical Properties of An Amorphous SiC/Crystalline Si P+n Heterostructure

An amorphous SiC/crystalline Si heterostructure has been fabricated and its electrical properties investigated. The amorphous film was prepared in an inductive-coupled plasma chemical vapor deposition system, and its properties studied for the first time. X-ray diffraction pattern studies revealed that films do not grow epitaxially at a deposition substrate temperature of 450°C and that they are amorphous in nature. An amorphous p+SiC/crystalline n-Si heterostructure showed good rectifying properties. Temperature measurements indicate that the current is dominated by the injection component at higher temperatures and by tunneling and recombination at lower temperatures. The electron affinity of the doped a-SiC film was estimated to be 3.24 eV. A possible energy band diagram is presented in this paper.
Influence of CO2 on ultrasound‐induced polymerizations in high‐pressure fluids

A strong viscosity increase upon polymerization hinders cavitation and subsequent radical formation during an ultrasound-induced bulk polymerization. Ultrasound-induced radical polymerizations of methyl methacrylate (MMA) have been performed in CO2-expanded MMA, as well as in bulk MMA. For this purpose, the phase behavior of CO2/MMA systems has been determined. With temperature oscillation calorimetry, the influence of CO2 on the viscosity and on the reaction kinetics of ultrasound-induced polymerizations of MMA has been studied. In contrast to polymerizations in bulk, this technique shows that a low viscosity is maintained during polymerization reactions in CO2-expanded MMA. As a consequence, a constant or even increasing polymerization rate is observed when pressurized CO2 is applied. © 2005 American Institute of Chemical Engineers AIChE J, 2005