Miracle-dz/UniFAR-FTUs huggingface dataset:
Fast voltammetric assay of water soluble phthalates in bottled and coolers water

Detection of phthalic acid and phthalates esters is of growing interest due to their significant use and potential toxicity. A fast, simple and highly sensitive Square Wave Voltammetric (SWV) method developed for determination of total water soluble phthalates using a glassy carbon electrode (GCE) is demonstrated using di-n-butyl phthalate (95%) (DBP) as a test example. The study showed that 100 μmol L−1 aqueous solution of DBP gives the best response with 0.05 mol L−1 tetrabutylammonium bromide (TBAB), at stirring rate of 1400 rpm, deposition time, 20 s and pH 4.0 ± 0.1. The optimum frequency and scan rate was 100 Hz and 0.9 V s−1 respectively. Voltammetric response was linear over 3 ranges, 70–110 μmol L−1, 20–60 μmol L−1 and 2–10 μmol L−1 with regression coefficient of 0.9873, 0.9978 and 0.9935 respectively and limit of detection (LOD), 0.47 μmol L−1 for total water soluble phthalates in aqueous medium. The method was successfully applied to the determination of total phthalates in water samples taken from sources of water stored in PVC coolers and plastic bottles.
Cyclophanes and Ladderanes: Molecular Targets for Supramolecular Chemists

We show that principles of supramolecular chemistry applied in the solid state provide a means to conduct target-oriented molecular syntheses. The syntheses are achieved using molecules that function as linear templates. The templates control molecular organization in the solid state by juxtaposing appropriately functionalized olefins for [2+2] photodimerization. We reveal that the linear templates can be used to construct a [2.2]cyclophane and [n]-ladderanes (where as targets.
Density profiles of colloidal suspensions in equilibrium inside slit pores

The problem of sedimentation equilibrium is treated within the integral equation formalism of inhomogeneous fluids using the Ornstein-Zernike approach, and using the Percus-Yevick closure, to describe sterically stabilized and charged colloidal suspensions contained in pores of different size. The calculated density profiles exhibit pronounced oscillations near the bottom, showing layering, and, for large pores, a non-oscillatory tail, in agreement with Monte Carlo simulations. For small pores, the particle distribution includes the appearance of layers for small separations. In the case of bidispersions, the computation shows that for large pores there is non-monotonic behaviour by one of the components, owing to competition between excluded volume and gravity. A similar effect is shown in monocomponent systems if the particles interact via a Yukawa-type potential.
Fullerene nanoparticles operating the apoptosis and cell proliferationprocesses in normal and malignant cells

Fullerene derivatives superfamily attracts a seriou s attention of pharmacologists since some of these variable agents were proven to be not only drug delivery car riers but anti - cancer and immunomodulators as wel l. Most specifically, photodynamic therapies of malignant t umors are known for the fullerenes engagement. Howe ver, there is an obvious deficit of information on the cellula r and molecular mechanisms of the fullerenes pharma cological effects which is a true obstacle on the way leading to practical medicinal use of the latters. Particu larly, the mode of both direct (immediate) and distant side effects or igin along with a fullerenes impact on necrosis, ap optosis and cell proliferation processes are no doubt needed to get far more clearified. It is hardly possible to exagg erate a significance of the fullerene nanoparticles functio nalization type, their sizes and surface nanotopolo gy for further promoting of either cytoprotective or cytotoxic eff ects. Noteworthy, the antioxidant properties of som e water soluble fullerene derivatives were revealed while the fulle renes induced ROS formation might be also occurred. One of the most intriguing peculiarity of the fullerenes as ph armacophores consists in capabilities of some of th em to intervene into the structure domains of functional proteins i ncluding enzymes and organelles linked receptors as well as to play a role of intercalators interacting with DNA d ouble helix which, in turn, leads to a number of cr ucial consequences such as the biopolymer conformational flexibility shifts, catalytic activity changes, ligand docking affinity impacts in cell signaling pathways. Last n ot least, the fullerens are about to compete with s everal natural metabolites and effectots which is itself a valid p latform for pharmacological outreach. This Review d eals with an Authors’s original attempt to analyse the above men tioned points with an aim to elucidate those proper ties, methodological and structural, of numerous fulleren e adducts that determine their apoptosis- and cell proliferation ‐ modulating effects with a special respect to a ta rget cell / tumor type.
A Synergistic Effect of Select Organotin Compounds and Ionic Surfactants on Liposome Membranes

Organometallic compounds and surfactants constitute a potential threat to the environment. For that reason we have embarked on a study of their joint action on membranes. Model lecithin liposome membranes were modified with the cationic surfactant trimethyldodecylammonium bromide or the anionic surfactant sodium dodecylsulfonate, and the effect of tripropyltin chloride on the process of calcium (Ca 2+ ) and praseodymium (Pr 3+ ) desorption from the liposome membrane was studied. Kinetic constants for the process of Ca 2+ ion desorption from lecithin liposome membranes were determined using the radiotracer method. The percentage of Pr 3+ ion desorption from liposome membranes was measured by the 1 H NMR method. Trimethyltin, triethyltin and tripropyltin alone caused increased Ca 2+ and Pr 3+ desorption from liposome membranes with increasing concentration of the compounds and alkyl chain length. For both the processes studied, a cationic surfactant brought about a lower effectiveness of tripropyltin and an anionic surfactant resulted in a higher effectiveness. The effect observed can be explained by changes in the surface charge of the membrane, induced by the surfactant modifiers and by the concomitant change in the partition coefficient of the organotin. The results obtained indicate a protective or harmful joint action of the surfactants used with tripropyltin on membranes.
Solvothermal synthesis of monodisperse iron oxides with various morphologies and their applications in removal of Cr(VI)

Monodisperse iron oxide micro-, nanospindles and nanospheres with controlled sizes were synthesized through a facile solvothermal process. The products are characterized by X-ray diffraction, X-ray photoelectron spectroscopy, BET surface area measurements, scanning electron microscopy and high-resolution transmission electron microscopy. The growth mechanism of spindle-like or spherical iron oxides with controlled size is discussed. Different content of Cl− in the reaction medium can also influence the nucleation rate through the decomposition of Fe8O8(OH)8Cl1.35 and thus control the particle sizes. The as-prepared iron oxides exhibit size dependence in their physical properties such as UV-vis absorption spectra and IR spectra. In addition, the removal capacities of Cr(VI) of the as-prepared iron oxides are investigated. The better performances of the as-prepared iron oxides than commercial iron oxides could be attributed to the larger surface area and rough surface structure.
Mechanism of the anionic copolymerization of anhydride‐cured epoxies – analyzed by matrix‐assisted laser desorption ionization time‐of‐flight mass spectrometry (MALDI‐TOF‐MS)

The mechanism of the strictly alternating anionic copolymerization of phenyl glycidyl ether (PGE) and phthalic anhydride (PA) was initiated by various imidazoles. Because of the strictly alternating copolymerization polyesters with a repeating unit of PGE-PA were obtained. The mechanism of the reaction was analyzed by means of matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS). With this technique the molar masses of the oligomers, the molar mass of the repeating unit, the weight-average molar mass Mw and the number-average molar mass Mn, their ratio Mw/Mn and the residual molar mass could be calculated. The strictly alternating copolymerization was easy to prove because the molar masses of PGE and PA are slightly different. The question whether the initiator remains chemically bound during the whole reaction could be solved. To this end polyesters obtained by initiation with various imidazoles with different molar masses were synthesized. The calculated residual molar masses correspond exactly to the molar masses of the imidazoles.
An investigation of fuel composition and flow‐rate effects in a H2S fuelled sofc: Experiments and thermodynamic analysis

Hydrogen sulphide (H2S)-fuelled solid oxide fuel cells (SOFCs) can potentially generate useful electrical energy while disposing of H2S, a toxic by-product of the fossil fuel industry, on site. Experimental results from H2S fuelled SOFCs exhibit characteristics, for example, an unusual dependence of cell performance on fuel composition and flow-rate, which are poorly explained in the literature. In this work we: (a) present results for experiments where the composition and flow-rates were varied for both the fuel and oxidant streams to analyse their effect on fuel cell performance, and (b) develop and use a thermodynamic analysis to help understand these experimental results. Through this work, we shed further light on two basic questions unanswered so far, (1) Why does the flow-rate of the fuel affect the open circuit potential of the fuel cell? (2) Which of the chemical species present in the fuel is oxidised on the anode? Our experiments and analysis suggest that H2S, and not H2 produced from H2S dissociation, is preferentially electro-oxidised on the anode in our experiments. © 2011 Canadian Society for Chemical Engineering
INVESTIGATION OF BASE FLOW ON A SPACE ROCKET WITH PLUMES

The flowfields about a generic blunt rocket-shaped vehicle equipped with one and four Vulcain nozzles are investigated at realistic flight conditions, M«=3. Special interest is paid to the flow conditions in the base region with emphasis on base pressure and base heating. The flowfields are numerically obtained with a cell-centered finite volume Navier-Stokes code equipped with a low Re-number K-e turbulence model. An approximate two-component gas model is used to simulate the mixture of air and hot exhaust gas. Manual adaptation is used to increase the accuracy of the computational grids. The flow around the one nozzle configuration shows a toroidal recirculating region in the base. Hot gas from the expanding plume is transported towards the base and results in high base temperature. The four nozzle configuration shows a more complex threedimensional flow behavior, where the multiple plumes strongly interact. In the region between the nozzles a reversed jet is formed impinging upon the base. The higher mean base pressure is caused by the increased blocking effect due to the multiple plumes.
Densification of C–S–H Measured by 1H NMR Relaxometry

The nanoscale morphology of, and pore water interactions in, calcium silicate hydrate (C–S–H), the active component of cement, remain uncertain. 1H nuclear magnetic resonance (NMR) can fully characterize the nanoporosity of C–S–H in as-prepared material without the need for damaging sample drying. We use NMR to follow the density of C–S–H in sealed cured pastes as a function of degree of hydration (α) and water to cement ratio. We show clear evidence for C–S–H densification. The C–S–H “solid” density, exclusive of gel pore water, slightly decreases from ρx = 2.73 g/cm3 at α ≈ 0.4 to 2.65 g/cm3at α ≈ 0.9 due to an increase in the number of layers in the nanocrystalline aggregates. In the same range, the C–S–H “bulk” density, including gel water, increases from around 1.8 to 2.1 g/cm3. The increase corresponds to a transition from growth of low-density product containing gel pores to higher density product devoid of gel pores. We update Powers’ classical model from 1947. In contrast to the single “hydrate” .
Synthesis and functionalization of polypyrrole-Fe3O4 nanoparticles for applications in biomedicine

Superparamagnetic Fe3O4 particles are successfully encapsulated inside polypyrrole (PPY) via emulsion polymerization using polyvinyl alcohol as a surfactant. The thus-obtained PPY-Fe3O4 nanoparticles have distinct spherical shape and size (80–100 nm in diameter) and are superparamagnetic with high magnetization values and good electrical conductivities. By varying the starting Fe3O4 : pyrrole monomer mass ratio, nanoparticles with varying Fe3O4 content can be synthesized. These nanoparticles are also cyto-compatible, and due to the electrically conducting PPY they display enhanced specific power absorption rates on the basis of per unit weight of Fe as compared to the seed Fe3O4 particles. The surfaces of these nanoparticles can be further functionalized with cell-targeting molecules such as folic acid. The potential of using folic acid-functionalized PPY-Fe3O4 nanoparticles in cancer cell targeting was investigated and it was observed that the uptake of these nanoparticles by MCF-7 breast cancer cells is significantly enhanced as compared to non-functionalized ones. Such nanoparticles with cancer cell targeting capability and enhanced specific power absorption rates hold great promise for use in the intracellular hyperthermia treatment of cancer tumors.
Effect of Silica Particle Size on Performance of Porous Stainless-Steel-Supported Silica Membranes Prepared by the DRFF and SRFF Method

We have prepared silica composite membranes with different silica particle sizes in order to determine the transition region between viscous flow and Knudsen diffusion. Silica sols with particle sizes of 70, 100, 300, and 500 nm prepared by the sol−gel method were used to synthesize four types of the silica composite membranes supported on porous stainless steel disks by the DRFF and SRFF method. For the membrane prepared using <100-nm silica particles, viscous-flow-dominated permeation behavior was found, as the silica layer could not form on the support because of the loss of small silica particles through the large macropores of the stainless steel substrate. In the case of the silica composite membranes fabricated with 300- and 500-nm colloidal silica sols, even though crack-free silica layers formed, they showed viscous-flow-dominated permeation behavior, which can be attributed to large interstitial voids among the colloidal silica particles. In contrast, for the silica composite membranes fabricate.
Non-invasive optical detection of esophagus cancer based on urine surface-enhanced Raman spectroscopy

A surface-enhanced Raman spectroscopy (SERS) approach was utilized for urine biochemical analysis with the aim to develop a label-free and non-invasive optical diagnostic method for esophagus cancer detection. SERS spectrums were acquired from 31 normal urine samples and 47 malignant esophagus cancer (EC) urine samples. Tentative assignments of urine SERS bands demonstrated esophagus cancer specific changes, including an increase in the relative amounts of urea and a decrease in the percentage of uric acid in the urine of normal compared with EC. The empirical algorithm integrated with linear discriminant analysis (LDA) were employed to identify some important urine SERS bands for differentiation between healthy subjects and EC urine. The empirical diagnostic approach based on the ratio of the SERS peak intensity at 527 to 1002 cm-1 and 725 to 1002 cm-1 coupled with LDA yielded a diagnostic sensitivity of 72.3% and specificity of 96.8%, respectively. The area under the receive operating characteristic (ROC) curve was 0.954, which further evaluate the performance of the diagnostic algorithm based on the ratio of the SERS peak intensity combined with LDA analysis. This work demonstrated that the urine SERS spectra associated with empirical algorithm has potential for noninvasive diagnosis of esophagus cancer.
Chemometric resolution techniques combined with GC-MS to enhance determination of the volatile chemical constituents of bay leaves

The 71 constituents of essential oil (EO) of bay leaves were identified with gas chromatography-mass spectrometry (GC-MS) by applying a similarity search between the obtained mass spectra and database. This number was increased to 131 constituents with the help of different chemometric resolution techniques. Multivariate curve resolution-alternating least squares (MCR-ALS) is used to obtain pure chromatograms and mass spectra for the constituents present in each overlapping/embedded peaks cluster as well as their relative concentrations. Other chemometric methods such as simple to use interactive self-modeling mixture analysis (SIMPLISMA), morphological score (MS) and Fixed Size Moving Window Evolving Factor Analysis (FSMWEFA) were used to determine the number of constituents, pure variables, zero concentration and selective regions. The most important constituents of the Iranian bay leaves are linalool (12.31%), 1,8-cineole (11.38%), α-terpineol acetate (7.71%), eugenol methyl ether (6.87%) and α-phellandrene (4.30%). Despite previous studies, chemometric resolution techniques were implemented as a necessary step for the comprehensive analysis of the volatile constituents of bay leaves.
MoS2/Graphene Composite Anodes with Enhanced Performance for Sodium‐Ion Batteries: The Role of the Two‐Dimensional Heterointerface

Graphene has been widely used as conformal nanobuilding blocks to improve the electrochemical performance of layered metal sulfides (MoS2, WS2, SnS, and SnS2) as anode materials for sodium‐ion batteries. However, it still lacks in‐depth understanding of the synergistic effect between these layered sulfides and graphene, which contributes to the enhanced electroactivity for sodium‐ion batteries. Here, MoS2/reduced graphene oxide (RGO) nanocomposites with intimate two‐dimensional heterointerfaces are prepared by a facile one‐pot hydrothermal method. The heterointerfacial area can be effectively tuned by changing the ratio of MoS2 to RGO. When used as anode materials for sodium‐ion batteries, the synergistic effect contributing to the enhanced reversible capacity of MoS2/RGO nanocomposites is closely related with the heterointerfacial area. The computational results demonstrate that Na prefers to be adsorbed on MoS2 in the MoS2/RGO heterostructure rather than intercalate into the MoS2/RGO heterointerface. Interestingly, the MoS2/RGO heterointerfaces can significantly increase the electronic conductivity of MoS2, store more Na ions, while maintaining the high diffusion mobility of Na atoms on MoS2 surface and high electron transfer efficiency from Na to MoS2. It is expected that the efforts to establish the correlation between the two‐dimensional heterointerface and the electrochemical sodium‐ion storage performance offer fundamental understanding for the rational design of layered metal sulfides/graphene composites as high‐performance electrode materials for sodium‐ion batteries.
Controlled synthesis of double-shelled CeO2 hollow spheres and enzyme-free electrochemical bio-sensing properties for uric acid

A simple solvothermal method has been used to synthesize novel double-shelled CeO2 hollow spheres (HSs) in a mixed solvent of PEG-400 and H2O. The structure and morphology of the CeO2 HSs were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and nitrogen adsorption–desorption isotherms. The SEM and TEM images indicated that the as-prepared double-shelled CeO2 (about 400–500 nm in diameter) were aggregates of nanoparticles with sizes of about 15 nm. The shape and composition of the as-obtained products could be controlled by adjusting the ratio of PEG-400 and H2O in the solvothermal process. The effects of PEG-400/H2O ratio, solvothermal temperature and reaction time on the morphology evolution of as-prepared products were investigated, and the possible formation mechanism was proposed based on nucleation and the Ostwald ripening process as well as the soft-template function of PEG-400. In addition, the double-shelled CeO2 HSs show high electrocatalytic activity towards uric acid (UA) oxidation and thus exhibit good biosensor activities toward the detection of trace amounts of UA.
Infrared reflectance of single-crystal jarandolite, CaB3O4(OH)3

Abstract Polarized far- and mid-infrared reflectance spectra were measured at room temperature for the new mineral species jarandolite, CaB3O4(OH)3, for the two principal directions. Thirty three vibration modes for E⃗|| c⃗ and 32 for E⃗⊥ c⃗ were observed and analysed numerically. Symmetry analysis predicts 41 E⃗|| c⃗ and 40 E⃗⊥ c⃗ vibration modes that include lattice and O-H modes. Mode assignment was made based on the structure of jarandolite. The values of the mode frequencies (ΩTO), the damping factors (γ) and the oscillator strength (S) of each oscillator were obtained by fitting to a Lorentz model.
Structure Evolution During Processing of Polycrystalline Films

▪ Abstract Polycrystalline films have wide variety of applications in which their grain structures affect their performance and reliability. Thin film growth techniques and growth conditions affect grain shapes, the distribution of grain sizes, and the distribution of the crystallographic orientations of grains. Variations in these structural properties are affected by the conditions under which grain nucleation, growth, coarsening, coalescence, and thickening occur. General trends in structural evolution in polycystalline films, as a function of processing conditions and materials class, are discussed in terms of these fundamental kinetic processes.
IBM Scenario Planning Advisor: A Neuro-Symbolic ERM Solution

Scenario Planning is a commonly used Enterprise Risk Management (ERM) technique to help decision makers with longterm plans by considering multiple alternative futures. It is typically a manual, highly labor intensive process involving dozens of experts and hundreds to thousands of person-hours. We previously introduced a Scenario Planning Advisor prototype (Sohrabi et al. 2018a,b) that focuses on generating scenarios quickly based on expert-developed models. We present the evolution of that prototype into a full-scale, cloud deployed ERM solution that: (i) can automatically (through NLP) create models from authoritative documents such as books, reports and articles, such that what typically took hundreds to thousands of person-hours can now be achieved in minutes to hours; (ii) can gather news and other feeds relevant to forces in the risk models and group them into storylines without any other user input; (iii) can generate scenarios at scale, starting with dozens of forces of interest from models with thousands of forces in seconds; (iv) provides interactive visualizations of scenario and force model graphs, including a full model editor in the browser. The SPA solution is deployed under a non-commercial use license at https://spa-service.draco. res.ibm. com and includes a user guide to help new users get started. A video demonstration is available at https://www.youtube. com/watch? v=IaX3d37NUl8.