Miracle-dz/UniFAR-FTUs huggingface dataset:
Thermal Analysis and Spectroscopic Characterization of Interactions Between a Naphthoquinone Derivative with HP-β-CD or PVP

The purpose of the present study was to investigate the interaction between both hydroxypropyl-β-cyclodextrin (HP-β-CD) and PVP-K30 with 2-hydroxy-N-(3-methyl-5-ethyl-4-isoxazolyl)-1,4-naphthoquinone-4-imina (I), a synthetic derivative of isoxazolylnaphthoquinones that has demonstrated to exhibit important biological activity against S. aureus and T. cruzi. The continuous variation plot for I–HP-β-CD system showed a 1:1 stoichiometry for the complex. Ultraviolet absorption spectroscopy indicates that the isoxazole moiety of I is preferably incorporated in the cavity. Furthermore, proton nuclear magnetic resonance spectroscopy suggests that this incorporation is made from the primary hydroxyl group side of the cyclodextrin. The validation of this incorporation is further evidenced by thermal analysis (DSC and TGA) and infrared spectroscopy. I–PVP-K30 interactions in solid state were demonstrated by combining the infrared spectroscopy data with the results of thermal analysis (DSC, TGA). These methods suggest that drug–polymer interaction probably occurs via intermolecular hydrogen bonding between the drug hydroxyl and polymer carbonyl groups.
FORMATION OF MICROEMULSION AND LIQUID CRYSTAL IN BIOCOMPATIBLE SUCROSE ALKANOATE SYSTEMS

Abstract Sucrose monoalkanoates (SE) form microemulsions by mixing with lipophilic cosurfactants such as the middle-chain alcohols, or sucrose polyalkanoates. In the case that sucrose monododecanoate is combined with hexanol, a middle-phase microemulsion is produced and coexists with excess water and oil phases at optimum mixing fraction of SE and hexanol. The bicontinuous structure of the microemulsion was confirmed by means of self-diffusion coefficient on NMR measurement. A larger solubilization capability of oil is attained to a mixed mono- and poly-dodecanoate system than that of the middle-chain alcohol. It is probably due to the location of most of surfactant molecules at the micro-interface inside the microemulsion. In this system, instead of forming a three-phase region, a lamellar liquid crystal intrudes into multi-phase region since the surfactant layer is rather rigid as which was supported by the results of SAXS and ESR measurements. Further addition of a short-chain alcohol such as propanol .
Flame Synthesis of Carbon Nanotubes using Camphor and its Characterization

ABSTRACT This paper emphasizes the primitive study of flame synthesis of carbon nanotube using camphor and its characterization. Flame of camphor was deposited on a conical cap of the chamber through a condensation process, and it was collected from the mid portion of the cap after 6 h, at room temperature 25°C. The collected material was mixed with 10% PVA for proper adhesion of molecules. The pelletization of this powder was done by applying uniaxial pressure of 5 tons. This pellet was used as a sensing element and was investigated using Scanning Electron Microscope (SEM) and X-Ray Diffraction (XRD). SEM studies show carbon nanotubes like leaf veins with some fatty materials. Average diameter of carbon nanotubes using Debye-Scherrer's formula was found to be 30 nm.
Sub‐Micrometer Patterning of Amorphous‐ and β‐Phase in a Crosslinkable Poly(9,9‐dioctylfluorene): Dual‐Wavelength Lasing from a Mixed‐Morphology Device

The metastable β‐phase morphology, inherent to most polyfluorene homo‐polymers, is of interest due to its superior optical and electrical characteristics compared to its amorphous analogue. Here, a polyfluorene with vinyl‐ether‐functionalized aliphatic side‐chains that allow crosslinking is reported. It is demonstrated that the previously induced conformational morphology is preserved in the resulting polyfluorene network, which enables subsequent wet thin‐film processing. Electron‐beam lithography provides a means for sub‐(optical)‐wavelength patterning of the crosslinkable polyfluorene films. As a specific demonstration, optically‐pumped distributed‐feedback (DFB) lasers made from surface‐relief gratings in amorphous and β‐phase polyfluorene are presented. By backfilling gratings of one morphology by the other, devices are demonstrated that exhibit lasing at two wavelengths with a threshold (<1 μJ cm−2) at least an order of magnitude lower compared with previous data.
Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser

Molecular dynamics simulation is used to study the decomposition and stability of SII hydrogen and hydrogen/tetrahydrofuran (THF) hydrates at 150 K, 220 K and 100 bar. The modelling of the microscopic decomposition process of hydrogen hydrate indicates that the decomposition of hydrogen hydrate is led by the diffusive behaviour of H2 molecules. The hydrogen/THF hydrate presents higher stability, by comparing the distributions of the tetrahedral angle of H2O molecules, radial distribution functions of H2O molecules and mean square displacements or diffusion coefficients of H2O and H2 molecules in hydrogen hydrate with those in hydrogen/THF hydrate. It is also found that the resistance of the diffusion behaviour of H2O and H2 molecules can be enhanced by encaging THF molecules in the (51264) cavities. Additionally, the motion of THF molecules is restricted due to its high interaction energy barrier. Accordingly, THF, as a stabiliser, is helpful in increasing the stability of hydrogen hydrate.
Chelating NHC Ruthenium(II) Complexes as Robust Homogeneous Hydrogenation Catalysts

A series of ruthenium(II) complexes have been prepared by using bidentate chelating N-heterocyclic carbene (NHC) ligands that feature different donor groups E (E = olefin, thioether, carboxylate, and NHC). Rigid coordination of all donor sites was concluded from NMR spectroscopy, and the electronic impact of the donor group was evaluated by electrochemical analyses. The chelating donor group had a strong influence on the activity of the metal center in catalyzing direct hydrogenation of styrene. A thioether group or a second NHC donor site essentially deactivates the metal center. Complexes comprising a NHC tethered with an olefin or a carboxylate group showed appreciable activity, though only the carboxylate-functionalized system proved to be a precursor for homogeneous hydrogenation. According to in situ high-pressure NMR analyses, complexes featuring a carboxylate chelating group are remarkably resistant toward reductive elimination even under strongly reducing conditions and may, therefore, be used re.
To Study the Immediate Effect of Suboccipital Muscle Energy Technique on Craniovertebral Angle and Cranio-Horizontal Angle on Subjects with Forward Head Posture

Background: Forward head posture is a head-on-trunk malalignment, which results in musculoskeletal dysfunction and neck pain. To improve forward head posture, both the Deep Neck Flexor Exercise and the Suboccipital Muscle Energy Technique have been used. Objectives: The purpose of this study was to compare the immediate effects of deep neck flexor exercise and suboccipital release combined with deep neck flexor exercise on craniovertebral angle and cranio-horizontal angle on subjects with forward head posture. Methods: In total, 40 subjects (20 males, 20 females) with forward head posture assessed by Electronic Head Posture Instrument were recruited. Experimental Group performed deep neck flexor exercise and suboccipital muscle energy technique whereas Control Group performed deep neck flexor endurance exercise. Craniovertebral Angle and Cranio- Horizontal Angel were measured before and after the intervention. t test was used for statistical analysis. Results: Craniovertebral angle (p<0.05) and Cranio-Horizontal Angle (p<0.05) showed significant difference after suboccipital muscle energy technique combined with deep neck flexor exercise compared to deep neck flexor exercise alone on Forward Head Posture Conclusion: The addition of suboccipital muscle energy technique to deep neck flexor exercise provided superior benefits relative to craniocervical flexion exercise alone as an intervention for subjects with forward head posture.
Determination of sotalol by fluorescence quenching method

Sotalol has a weak fluorescence in aqueous solutions, so using a direct fluorescent method is difficult. The competitive reaction between sotalol and palmatine for occupancy of the cucurbit[7]uril (CB[7]) cavity was studied by spectrofluorimetry. CB[7] reacts with palmatine to form complexes with strong fluorescence. However, the presence of sotalol quenches the fluorescence intensity of the complexes. We attribute this to the competition between sotalol and palmatine for occupation of the CB[7] hydrophobic cavity. Results show that sotalol occupies the space within the CB[7] cavity, forcing palmatine molecules to reside in the aqueous environment. The quenching of the CB[7]/palmatine system is fast, and the degree of quenching is proportional to the concentration of sotalol. Therefore, a new and useful spectrofluorimetric method with high sensitivity and selectivity was developed for the determination of sotalol in aqueous solutions. The proposed method is fairly accurate, simple, rapid, reproducible, and sensitive. It is also specific for the identification of sotalol. Its detection limit is 0.033 μg mL−1. This paper also discusses the competition reaction mechanism between sotalol and palmatine in the CB[7] cavity.
Determination of a Novel Fungicide Phenazine-1-Carboxylic Acid in Soil Samples Using Sample Stacking Capillary Electrophoresis Combined with Solid Phase Extraction

Solid-phase extraction and stacking capillary electrophoresis were used for the determination of phenazine-1-carboxylic acid, a novel fungicide, in soil samples. A 10 mmol L−1 phosphate buffer (pH = 6.6) was adequate for the separation and stacking of PCA dissolved in methanol. Optimization of SPE resulted in high recoveries ranging from 92.35% to 107.04% at spiking levels from 0.02 to 0.30 mg kg−1. Limits of quantification were 0.09 μg mL−1 in methanol solution and 0.02 mg kg−1 in soil samples, which greatly improved the sensitivity compared to previous methods. This method allowed dynamic monitoring of PCA residues during its decomposition in soil.
Titanate Nanofiber Reactivity: Fabrication of MTiO3 (M = Ca, Sr, and Ba) Perovskite Oxides

Titanate nanofiber, as an important morphology of one-dimensional nanostructured titanate, not only can be regarded as the final product derived from alkaline-hydrothermal treatment of bulk TiO2 but also can serve as initial reactant for fabricating complex functional materials with their parent morphology, which may be difficult to achieve using their bulk material counterparts under mild hydrothermal conditions. Based on titanate nanofiber reactivity, ternary MTiO3 (M = Ca, Sr, and Ba) perovskite oxides with specific morphologies have been fabricated in alkaline solution at low temperature via a soft chemical route. The resulting CaTiO3 products possessed a microtubular structure with rectangular cross-section, while SrTiO3 and BaTiO3 showed the assemblies consisting of aggregated particles in a compact fashion. On the basis of the experimental results, we have proposed two types of growth mechanisms to elucidate the formation processes of CaTiO3, SrTiO3, and BaTiO3 microstructures, respectively. The fa.
Effects of uniaxial strain on the band structure of boron nitride nanotubes: a first principles study

First principles density functional calculations are used to study the uniaxial strain effects on the energy band structures of single- and multi-walled boron nitride nanotubes. Simulation results show that tensile strain induces a slight decrease in band gaps, while small and large compressive strains induce slight increases and decreases of band gaps, respectively. The maximum change of the band gap is ~0.5 eV. The band structures of all the nanotubes are not sensitive to uniaxial strain, which means that the boron nitride nanotubes could be used in blue and UV light-emitting devices under large uniaxial strain.
Extraction of extracellular polymeric substances in activated sludge using sequential extraction

BACKGROUND The efficiency of extracting extracellular polymeric substances (EPS) in activated sludge depends on the extraction method, which provides an important foundation for studying the composition and characteristics of EPS. Because a single chemical extraction method is affected by many factors such as the source of the sludge, a variety of chemical methods can be combined to extract many different types of EPS. RESULT Four methods, including cation exchange resin (CER), sodium sulfide (Na2S) extraction, NaOH extraction and sodium tripolyphosphate (STPP) extraction, were used separately to extract different metal-bound EPS. After the optimization of each method, a new sequential extraction method was obtained, the sequential extraction received an adequate extraction amount of EPS (nearly 500 mg g-1 MLSS). CONCLUSION A sequential extraction method was formed using a sequence of CER 2 h – Na2S + NaOH (CS/CFe = 3, pH = 10.5) – STPP 100 mmol L-1, which is more effective than the single extraction method and provides a new method for extracting EPS in activated sludge. © 2014 Society of Chemical Industry
Symbols for OD groupoid families referring to OD structures (polytypes) consisting of more than one kind of layer

Principles for the construction of such symbols are given and exemplified for any of the four categories. The symbols characterize the symmetry relations common to all OD structures or polytypes of a family. They consist, as a rule, of two lines - the first containing the layer group symbols of any of the constituting OD layers, the second indicating the positional and/or symmetry relations between adjacent OD layers. Symbols in use, referring to OD crystals containing equivalent OD layers, result from an application of these principles. The principles are discussed for schematic examples and applied to kaolinite-type minerals and yttrium hydroxychloride. Further examples: Ca[B(OH)4]2.2H2O, mica, chlorites, vermiculites and pyroxenes are quoted.
The role of anaerobes and organic substances in the mobilisation of arsenic in groundwater

14 Declaration. 15 Copyright Statement. 16 Acknowledgments. 17 The Author. 18 List of Abbreviations. 19 Chapter 1: General Introduction. 20 1.1. Background to the study. 20 1.1.1. Arsenic occurrence and speciation. 20 1.1.2. Sources of arsenic contamination in the environment. 23 1.1.3. Groundwater arsenic toxicity. 26 1.1.4. Geochemical conditions for groundwater arsenic cycling. 32 1.1.4.1. Influence of pH, redox potential (Eh) and inorganic arsenic species. 32 1.1.4.2. Presence of ionic competitors. 34 1.1. 5. Mechanisms driving groundwater arsenic mobilisation. 35 1.1. 5.1. Arsenic-bearing iron minerals. 35 1.1. 5.2. Organic matter (OM) as electron donor/shuttle. 36 1.1. 5.2. 1. Bioavailability and source of OM. 37 1.1. 5.3. Microbial community involved in groundwater arsenic release. 39 1.1. 5.3. 1. Biochemical pathways utilised by microbes for arsenic metabolism. 39 1.1. 5.3. 2. Consortia of As(V)-metabolising microbes. 41 1.1. 5.3. 3. OM shapes As(V)-metabolising microbial communities. 42 1.1. 5.3. 4. Electron transport to insoluble arsenic-bearing Fe(III) oxide minerals by DIRB 43 1.1. 5.3. 5. Genetic studies of As-metabolising microbes. 45 1.2. Research gaps/problems. 47 1.3. Aims and Objectives. 51 1.4. Approach and Thesis Structure. 52
Onion-Like Graphitic Particles

Nanometric graphitic structures (fullerenes, nanotubes, bucky-onions, etc.) form in different harsh environments (electric arc, electron irradiation, plasma torch). In particular, the onion-like graphitic particles may display a wide range of structures, going from polyhedral to nearly spherical. High-resolution electron microscopy is the primary tool for studying these systems. On the basis of HREM observations, we discuss the energetics and possible formation mechanism of these multi-shell fullerenes. The better understanding of the underlying processes would allow the development of an efficient production method.
Compaction of DNA Induced by Like-Charge Protein: Opposite Salt-Effect against the Polymer-Salt-Induced Condensation with Neutral Polymer

We observed the collapsing transition of a DNA molecule in a crowding environment with a water-soluble negatively charged protein, albumin. We performed fluorescence microscopic observation to monitor the change in the conformation of individual giant DNA molecules. It is found that DNA molecules exhibit compact conformation above critical concentrations of the negatively charged protein. We interpret this transition in terms of depletion interaction, segregation of different polymers driven by excluded volume interaction. Interestingly, coexisting salt causes retardation on the collapsing transition, being opposite to the well-known phenomenon of DNA compaction in a crowding solution of neutral polymer, polymer-salt-induced-condensation of DNA (psi-condensation). The possible biological significance of the transition of higher-order structure on DNA in a concentrated protein solution is discussed in relation to the highly crowded conditions in living cells.
A ZnII-Based Chiral Crystalline Nanotube

A novel metal-organic chiral nanotube, {[Zn(C14H10N2O4)·(H2O)4]2·H2O}n (1), with the walls consisting of homochiral triple-stranded right-handed (P) helices has been constructed by the reaction of acyclic ligands and zinc ions. All guest water molecules are arranged in a helical fashion inside the hydrophilic channel of the nanotube. This coordination polymer shows blue-emitting fluorescence and displays a second harmonic generation (SHG) response in the solid state. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
Solid suspension in stirred tanks: UVP measurements and CFD simulations

Suspension of solids in stirred reactor is widely used for catalytic reactions, dissolution, etc. Quality of solid suspension is an important parameter required for the reliable design, optimum performance, and scale up of the system. Quality of suspension depends on local characteristics of solid velocity and hold up profiles. The present work was focused on investigating quality of solid suspension using ultrasound velocity profiler (UVP) measurements and CFD simulations. The slip velocity measurements carried out with UVP were used to evaluate different drag correlations used in CFD simulations. Results discussed in this work would be useful for extending the applications of CFD models for simulating large stirred slurry reactors.
Determination of the Real Surface Area of Pt Electrodes by Hydrogen Adsorption Using Cyclic Voltammetry

It is well known that the electrical current of an electrochemical process is proportional to the real surface area of the electrode. The presence of surface rugosities due to steps, holes, kinks, and terraces can result in an electrode real surface area that is larger than the geometric one. The electrode real surface area can be evaluated by determining the amount of gas that adsorbs onto the electrode surface. This calculation is possible because every adsorbed gas molecule is attached to one metal atom on the electrode surface, forming a gas monolayer. From crystallographic data the surface atom density can be obtained in consideration of a theoretically flat metal surface. These data allow us to determine the real electrode surface area.In this paper we propose a simple experiment to determine the real surface area of a Pt electrode by voltammetry. The hydrogen adsorption on this metal is achieved by applying sufficiently negative potentials to a Pt electrode in contact with an aqueous solution. Each.
Lysine-based dendronized polymers with preferred chirality

Dendronized polymethacrylates carrying lysine-based third generation (G3) dendrons were efficiently synthesized via a macromonomer route by free radical polymerization. These polymers showed amplified chirality when compared to the corresponding free dendrons, and the handedness of their chiral conformations could be mediated by the diastereomeric dendrons.
Polymer coating of carboxylic acid functionalized multiwalled carbon nanotubes via reversible addition‐fragmentation chain transfer mediated emulsion polymerization

In this work, successful polymer coating of COOH-functionalized multiwalled carbon nanotubes (MWCNTs) via reversible addition fragmentation chain transfer (RAFT) mediated emulsion polymerization is reported. The method used amphiphilic macro-RAFT copolymers as stabilizers for MWCNT dispersions, followed by their subsequent coating with poly(methyl methacrylate-co-butyl acrylate). Poly(allylamine hydrochloride) was initially used to change the charge on the surface of the MWCNTs to facilitate adsorption of negatively charged macro-RAFT copolymer onto their surface via electrostatic interactions. After polymerization, the resultant latex was found to contain uniform polymer-coated MWCNTs where polymer layer thickness could be controlled by the amount of monomer fed into the reaction. The polymer-coated MWCNTs were demonstrated to be dispersible in both polar and nonpolar solvents. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2013
Band gap narrowing of titanium dioxide by sulfur doping

Titanium dioxide (TiO2) doped with sulfur (S) was synthesized by oxidation annealing of titanium disulfide (TiS2). According to the x-ray diffraction patterns, TiS2 turned into anatase TiO2 when annealed at 600 °C. The residual S atoms occupied O-atom sites in TiO2 to form Ti–S bonds. The S doping caused the absorption edge of TiO2 to be shifted into the lower-energy region. Based on the theoretical analyses using ab initio band calculations, mixing of the S 3p states with the valence band was found to contribute to the band gap narrowing.
Nasal Deposition of Ultrafine Particles in Human Volunteers and Its Relationship to Airway Geometry

ABSTRACT Very large and very small particles most often deposit in the nasal airways. Human volunteers have often been used in deposition studies using particles > 0.5 μm, whereas physical airway models have been used in studies of ultrafine particle deposition. Studies in airway models provide large data sets with which to evaluate the deposition mechanism, while in vivo deposition data are needed to validate results obtained with nasal models. Four adult male, nonsmoking, healthy human volunteers (ages 36–57 yr) participated in this study. Deposition was measured in each subject at constant flow rates of 4, 7.5, 10, and 20 L min −1. Monodisperse silver particles (5, 8, and 20 nm) and polystyrene latex particles (50 and 100 nm) were used. Each subject held his breath for 30–60 sec, during which time, the aerosol was drawn through the nasal airway and exhausted through a mouth tube. Aerosol concentrations in the intake and exhaust air were measured by an ultrafine condensation particle counter. The deposi.
Helix-sense-selective Polymerization of Achiral Acetylene Monomer Catalyzed by Rh Zwitterionic Complexes with Tethered Chiral Amino and Ether Groups

Zwitterionic rhodium (Rh) complexes with tethered chiral amino and ether groups were synthesized by the reaction of [(C2H4)2RhCl]2 with the 2,5-norbornadiene tether, (CH2)4R [2: R = (R)-NHCH(CH3)Ph.