Solid-state NMR study of N labelled polyaniline upon reaction with DPPH

The quantitative investigation of the radical scavenging properties of polyaniline (PANI) upon reaction with excess of the stable DPPH radical (a 4:1 ratio of DPPH to aniline units in the polymer) was carried out using ¹⁵N and ¹³C solid state NMR spectroscopy. During the process the polyaniline was oxidised so that the imine content increased from 45 to 65%. The extent of oxidation measured by NMR was confirmed by N1s XPS analysis. However, within a 30 min reaction time, about 85% of the DPPH radicals were scavenged as monitored by the decay in its EPR signal. This is about 20 times greater than the fraction of DPPH required to oxidize PANI from an imine content of 45-65%. An identification of further redox processes is required to explain the high degree of radical scavenging. At the same time, there was no evidence of significant chemical binding or trapping of DPPH in the PANI structure.     

An abstract formal basis for digital crowds

Distributed and Parallel Databases - Crowdsourcing, together with its related approaches, has become very popular in recent years. All crowdsourcing processes involve the participation of a digital...     

Biocompatible nano-gallium/hydroxyapatite nanocomposite with antimicrobial activity

Intensive research in the area of medical nanotechnology, especially to cope with the bacterial resistance against conventional antibiotics, has shown strong antimicrobial action of metallic and metal-oxide nanomaterials towards a wide variety of bacteria. However, the important remaining problem is that nanomaterials with highest antibacterial activity generally express also a high level of cytotoxicity for mammalian cells. Here we present gallium nanoparticles as a new solution to this problem. We developed a nanocomposite from bioactive hydroxyapatite nanorods (84?wt %) and antibacterial nanospheres of elemental gallium (16?wt %) with mode diameter of 22?±?11?nm. In direct comparison, such nanocomposite with gallium nanoparticles exhibited better antibacterial properties against Pseudomonas aeruginosa and lower in-vitro cytotoxicity for human lung fibroblasts IMR-90 and mouse fibroblasts L929 (efficient antibacterial action and low toxicity from 0.1 to 1?g/L) than the nanocomposite of hydroxyapatite and silver nanoparticles (efficient antibacterial action and low toxicity from 0.2 to 0.25?g/L). This is the first report of a biomaterial composite with gallium nanoparticles. The observed strong antibacterial properties and low cytotoxicity make the investigated material promising for the prevention of implantation–induced infections that are frequently caused by P. aeruginosa.     

Two-way D algorithm for path planning and replanning

Inspired by the Witkowski’s algorithm, we introduce a novel path planning and replanning algorithm — the two-way D^∗ (TWD^∗) algorithm — based on a two-dimensional occupancy grid map of the environment. Unlike the Witkowski’s algorithm, which finds optimal paths only in binary occupancy grid maps, the TWD^∗ algorithm can find optimal paths in weighted occupancy grid maps. The optimal path found by the TWD^∗ algorithm is the shortest possible path for a given occupancy grid map of the environment. This path is more natural than the path found by the standard D^∗ algorithm as it consists of straight line segments with continuous headings. The TWD^∗ algorithm is tested and compared to the D^∗ and Witkowski’s algorithms by extensive simulations and experimentally on a Pioneer 3DX mobile robot equipped with a laser range finder.     

Encapsulation of food grade antioxidant in natural biopolymer by electrospinning technique: A physicochemical study based on zein–gallic acid system

Gallic acid was successfully incorporated into zein ultra-fine fibres at different loading amount (5%, 10% and 20%) in order to develop an encapsulating technology for functional ingredient delivery using electrospinning. The produced fibres exhibit diameters ranging from 327 to 387 nm. The physical and thermal properties of encapsulated gallic acid were determined by X-ray diffraction (XRD) and differential scanning calorimetry (DSC); and the interaction between gallic acid and zein was attested by attenuated total reflection-Fourier transform infrared (ATR-FTIR). Thermogravimetric analysis (TGA) demonstrated a different thermal stability of the fabricated complex before and after the gallic acid incorporation. Lastly, the 1,1′-diphenyl-2-picrylhydrazyl (DPPH) assay showed that the gallic acid had retained its antioxidant activity after incorporation in zein electrospun fibres. Overall, electrospinning technique had shown promising results as an efficient and effective method for the preparation of sub-micron structured encapsulated functional ingredient that may find uses in food industry.     

MatLab program for precision calibration of optical tweezers

Optical tweezers are used as force transducers in many types of experiments. The force they exert in a given experiment is known only after a calibration. Computer codes that calibrate optical tweezers with high precision and reliability in the (x,y)-plane orthogonal to the laser beam axis were written in MatLab (MathWorks Inc.) and are presented here. The calibration is based on the power spectrum of the Brownian motion of a dielectric bead trapped in the tweezers. Precision is achieved by accounting for a number of factors that affect this power spectrum. First, cross-talk between channels in 2D position measurements is tested for, and eliminated if detected. Then, the Lorentzian power spectrum that results from the Einstein-Ornstein-Uhlenbeck theory, is fitted to the low-frequency part of the experimental spectrum in order to obtain an initial guess for parameters to be fitted. Finally, a more complete theory is fitted, a theory that optionally accounts for the frequency dependence of the hydrodynamic drag force and hydrodynamic interaction with a nearby cover slip, for effects of finite sampling frequency (aliasing), for effects of anti-aliasing filters in the data acquisition electronics, and for unintended “virtual” filtering caused by the position detection system. Each of these effects can be left out or included as the user prefers, with user-defined parameters. Several tests are applied to the experimental data during calibration to ensure that the data comply with the theory used for their interpretation: Independence of x- and y-coordinates, Hooke's law, exponential distribution of power spectral values, uncorrelated Gaussian scatter of residual values. Results are given with statistical errors and covariance matrix.

Program summary

Title of program: tweezercalibCatalogue identifier: ADTVProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland.Program Summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTVComputer for which the program is designed and others on which it has been tested: General computer running MatLab (MathWorks Inc.).Programming language used: MatLab (MathWorks Inc.). Uses “Optimization Toolbox” and “Statistics Toolbox”.Memory required to execute with typical data: Of order 4 times the size of the data file.High speed storage required: NoneNo. of lines in distributed program, including test data, etc.: 133 183No. of bytes in distributed program, including test data, etc.: 1 043 674Distribution format: tar gzip fileNature of physical problem: Calibrate optical tweezers with precision by fitting theory to experimental power spectrum of position of bead doing Brownian motion in incompressible fluid, possibly near microscope cover slip, while trapped in optical tweezers. Thereby determine spring constant of optical trap and conversion factor for arbitrary-units-to-nanometers for detection system.Method of solution: Elimination of cross-talk between quadrant photo-diode's output channels for positions (optional). Check that distribution of recorded positions agrees with Boltzmann distribution of bead in harmonic trap. Data compression and noise reduction by blocking method applied to power spectrum. Full accounting for hydrodynamic effects: Frequency-dependent drag force and interaction with nearby cover slip (optional). Full accounting for electronic filters (optional), for “virtual filtering” caused by detection system (optional). Full accounting for aliasing caused by finite sampling rate (optional). Standard non-linear least-squares fitting. Statistical support for fit is given, with several plots suitable for inspection of consistency and quality of data and fit.Restrictions on the complexity of the problem: Data should be positions of bead doing Brownian motion while held by optical tweezers. For high precision in final results, data should be time series measured over a long time, with sufficiently high experimental sampling rate: The sampling rate should be well above the characteristic frequency of the trap, the so-called corner frequency. Thus, the sampling frequency should typically be larger than 10 kHz. The Fast Fourier Transform applied requires the time series to contain 2ⁿ data points, and long measurement time is obtained with n>12-15. Finally, the optics should be set to ensure a harmonic trapping potential in the range of positions visited by the bead. The fitting procedure checks for harmonic potential.Typical running time: (Tens of) minutesUnusual features of the program: NoneReferences: The theoretical underpinnings for the procedure are found in [K. Berg-Sørensen, H. Flyvbjerg, Rev. Sci. Instrum. 75 (3) (2004) 594].     

Sparse field level set method for non-convex Hamiltonians in 3D plasma etching profile simulations

Level set method [S. Osher, J. Sethian, J. Comput. Phys. 79 (1988) 12] is a highly robust and accurate computational technique for tracking moving interfaces in various application domains. It originates from the idea to view the moving front as a particular level set of a higher dimensional function, so the topological merging and breaking, sharp gradients and cusps can form naturally, and the effects of curvature can be easily incorporated. The resulting equations, describing interface surface evolution, are of Hamilton-Jacobi type and they are solved using techniques developed for hyperbolic equations. In this paper we describe an extension of the sparse field method for solving level set equations in the case of non-convex Hamiltonians, which are common in the simulations of the profile surface evolution during plasma etching and deposition processes. Sparse field method itself, developed by Whitaker [R. Whitaker, Internat. J. Comput. Vision 29 (3) (1998) 203] and broadly used in image processing community, is an alternative to the usual combination of narrow band and fast marching procedures for the computationally effective solving of level set equations. The developed procedure is applied to the simulations of 3D feature profile surface evolution during plasma etching process, that include the effects of ion enhanced chemical etching and physical sputtering, which are the primary causes of the Hamiltonian non-convexity.     

Dye–fibre bond stabilities of some reactive dyes on cotton

Cotton fabric dyed with commercial reactive dyes of the monochloro-s-triazine, bis(monochloro-s-triazine), and bis(monofluoro-s-triazine) type was treated in buffer solutions pH 10 and 12 at 60, 85 and 98°C. Hydrolysis has been investigated using spectrophotometrical measurements of hydrolysed dye at λ_max. The percent of hydrolysed dye was calculated.     

An Overview,Advantages and Therapeutic Potential of Nonpeptide Positive Allosteric Modulators of Glucagon-Like Peptide-1 Receptor

Due to uncomfortable injection regimens of peptidic agonists of glucagon-like peptide-1 receptor (GLP-1R), orally available nonpeptide positive allosteric modulators (PAMs) of GLP-1Rs are foreseen as the possible future mainstream therapy for type 2 diabetes. Herein, current GLP-1R PAMs are reviewed. Based on the effectiveness and in silico predicted physicochemical properties, pharmacokinetics, and toxicity, possible candidates for further development as oral drugs were selected. The suggestion is that GLP-1R PAMs might be used orally alone or in combination with dipeptidyl peptidase-4 (DPP-4) inhibitors, which could offer an optimal treatment option next to metformin monotherapy in type 2 diabetes mellitus, or in a wider spectrum of indications. Quercetin acts as a GLP-1R PAM and DPP-4 inhibitor, and therefore, might be considered as a pioneering agent with a dual mechanism of action, in terms of GLP-1R positive allosteric modulation and DPP-4 inhibition for potentiating GLP-1 dependent effects.     

Modeling of kinetics of pertechnetate removal by amino-functionalized glycidyl methacrylate copolymer

Technetium-99 comprises a significant health risk, since edible plants can bioaccumulate and convert it to more lipophilic species that cannot be excreted through urine. Batch kinetics of pertechnetate removal from aqueous solutions by two samples of crosslinked poly(glycidyl methacrylate-co-ethylene glycol dimethacrylate) functionalized with diethylene triamine (PGME-deta) was investigated at the optimum pH value of 3.0, and the initial solution activity of 325 MBq dm⁻³. PGME-deta was characterized by elemental analysis, mercury intrusion porosimetry, and scanning electron microscopy. Five kinetic models (pseudo-first, pseudo-second order, Elovich, Bangham, and intraparticle diffusion) were used to determine the best-fit equation for pertechnetate sorption. After 24 h, PGME-deta samples sorbed more than 98% of pertechnetate present, with maximum sorption capacity of 25.5 MBq g⁻¹, showing good potential for remediation of slightly contaminated groundwater.