A dissected ring current model for assessing magnetic aromaticity: a general approach for both organic and inorganic rings

A model based on classical electrodynamics is used to measure the strength of ring currents of different molecular orbitals, i.e., σ- and π-orbitals, and characteristics of ring current loops, i.e., ring current radii and height of current loops above/below the ring planes, among a number of organic as well as inorganic molecules. For the π-current, the present model represents an improvement of previous approaches to determine ring current intensity. It is proven that the present model is more precise than previous models as they could not explain presence of the minimum in the plot of NICS(πzz) versus distance close to the ring plane. Variations in the charge of molecules and the types of constituent atoms of each species affect the ring current radii of both σ- and π-current loops as well as the height of π-current loops above/below the ring plane. It is suggested that variation in the distribution of the one-electron density in different systems is the main source of differences of the ring current characteristics.     

Performance evaluation of fast Fourier-transform continuous cyclic-voltammetry pesticide biosensor

In this work, a method for the fast monitoring of OPs in flow-injection systems was evaluated. The fast Fourier transform continuous cyclic-voltammetry (FFTCCV) at the carbon-paste electrode in a flowing solution system was used for determination of OPs. In this method the S/N ratio is enhanced by using of fast Fourier transform of the analyte and signal integration. FFTCCV can be considered as a new sensitive, accurate and fast method for determination of drugs and some pesticides. However, in order to obtain better sensitivity for a specific target, experimental parameters should be optimized. Response surface methodology (RSM) was applied to optimize three effective parameters (enzyme activity, multiwall carbon nanotube quantity and acidic sol–gel quantity). The optimum values for the tested parameters were enzyme amount H0.169 U cm⁻², multiwall carbon nanotube (MWCNT) 0.607 mL and acidic sol–gel 1.012 mL. The optimum feed pH, feed flow rate, ATChCl concentration and sweeping-rate were found to be 7.4, 0.34 mL min⁻¹, 0.750 mM and 10 V s⁻¹, respectively. The long-term stability of this flow-through system was 80% of its initial response after 120 days. Based on an incubation time of 12 min, it was found that the detection limit for paraoxon was equal to 1.7 × 10⁻⁷ mg L⁻¹ (6.2 × 10⁻¹³ M). The developed biosensor exhibited good repeatability and reproducibility. This study provides a new, modern, sensitive tool for the analysis of organophosphate pesticides.     

Selective attachment of F-actin with controlled length for developing an intelligent nanodevice

Development of the nanodevice that myosin-coated beads "walk" on actin filaments (F-actin) tracks for in vitro nanotransportation was hindered due to the difficulty of assembling large-area well-orientated F-actin tracks on the surface. In this work, we present a selective attachment of F-actin with controlled length on a patterned surface by employing biotinylated capped protein gelsolin as intermediate anchoring bridge. A patterned streptavidin layer was formed via coupling with a biotin layer that photo-actively attached to an amine-functionalized glass surface. The patterned film was found stable and homogenous compared to that obtained by microcontact printing method, according to the profiling with fluorescence microscopy. By a secondary blocking process, non-specific binding of F-actin to the patterned surface through electrostatic adsorption can be resisted. The length variation of F-actin as a function of gelsolin concentration was also investigated, implying that F-actin is appropriately of 2.5 μm in average length once F-actin/gelsolin molar ratio is 4:1. Finally, the selective attachment of F-actin was well characterized with quantifying the number of attached F-actin per unit area in the patterned areas over that in blocked areas. The density of F-actin was estimated at c.a. 2 μm(2) per actin filament molecule so that the distance between one another actin filament is estimated as c.a. 1.41-1.97 μm. The unique properties of F-actin, e.g. well flexibility or electrical conductivity, make it feasible to lay them down and form unidirectional aligned tracks by fluidic flow or electrical field. This may open a possibility for the long-distant movement of myosin-coated beads, offering a novel discipline for the development of micro-biochip in vitro.     

A branch and bound algorithm for hybrid flow shop scheduling problem with setup time and assembly operations

A hybrid flow shop scheduling problem (HFSP) with assembly operations is studied in this paper. In the considered problem, a number of products of the same kind are produced. Each product is assembled using a set of several parts. At first, the parts are produced in a hybrid flow shop and then they are assembled in an assembly stage to produce products. The considered objective is to minimize the completion time of all products (makespan). This problem has been proved strongly NP-hard, so in order to solve it, a hierarchical branch and bound algorithm is presented. Also, some lower and upper bounds are developed to increase the efficiency of the proposed algorithm. The numerical experiments are used to evaluate the performance of the proposed algorithm.     

A differential quadrature analysis of unsteady open channel flow

A rapid, convergent and accurate differential quadrature method (DQM) is employed for numerical simulation of unsteady open channel flow. To the best of authors’ knowledge, this is the first attempt to use the DQM in open channel hydraulics. The Saint-Venant equations and the related nonhomogenous, time dependent boundary conditions are discretized in spatial and temporal domain by DQ rules. The unknowns in the entire domain are computed by satisfying governing equations, boundary and initial conditions simultaneously. By employing DQM, accurate results can be obtained using dramatically less grid points in spatial and time domain. The stability of DQM solution is not sensitive to choosing time step or Courant number unlike other methods. Although numerical problems such as instability, oscillation and underestimation near critical depth can be seen by using other methods but DQM solution is smooth and accurate in this case. The results are sensitive to grid distribution in time domain. In light of this, Chebyshev–Gauss–Lobatto distribution performance is excellent. To validate the DQM solutions, the obtained results are compared with those of the characteristic method. In conclusion, DQM is a potential powerful method with minimum computational effort for unsteady flow simulation.     

Selective and non-selective determination of heavy metal ions in flowing solutions by fast stripping cyclic voltammetry.

A simple and fast stripping voltammetric detection method has been designed for selective and non-selective measurements of heavy metal ions in a flow-injection system. A special computer numerical method is introduced for calculating the analyte signal and noise reduction, where the signal is calculated based on the partial and total charge exchange at electrode surface. For a selective determination, the currents are integrated in the range of the oxidation and reduction of the analyte. For non-selective measurements, the integration range is set for the whole potential scan range (including oxidation and reduction of the Au surface). The time for stripping has been shown to be less than 300 ms. The main advantages of the detection method are as follows: first, removal of oxygen from the measured solution is not required; second, it is sufficiently fast for the determination of heavy metal ions in various chromatographic analysis methods. The limit of detection for tested ions was between 3 x 10(-9) and 6 x 10(-10) M, and the relative standard deviation at 50 ppb Pb2+ was 4.7% for 10 runs.     

First Principles Calculations of Electric Field Effect on the (6,0) Zigzag Single-Walled Silicon Carbide Nanotube for use in Nano-Electronic Circuits

Structural, electronic, and electrical responses of the H-capped (6,0) zigzag single-walled silicon carbide nanotube (SiCNT) was studied under the parallel and transverse electric fields with strengths 0–140 × 10^?4 a.u. by using density functional calculations. Analysis of the structural parameters indicates that resistance of the nanotube against the applied parallel electric field is more than resistance of the nanotube against the applied transverse electric field. The dipole moments, atomic charge variations, and total energy of the (6,0) zigzag SiCNT show increases with any increase in the applied external electric field strengths. The length, tip diameters, electronic spatial extent, and molecular volume of the nanotube do not change significantly with any increasing in the electric field strength. The energy gap of the nanotube increases with any increases in the electric field strength and its reactivity is decreased. Increase of the ionization potential, electron affinity, chemical potential, and HOMO and LOMO in the nanotube with increase of the applied external electric field strengths indicates that the properties of SiCNTs can be controlled by the proper external electric field for use in nano-electronic circuits.     

Investigation of the Antifouling Properties of Phenyl Phosphorylcholine‐Based Modified Gold Surfaces

Low impedance, antifouling coatings on gold electrodes based on three new zwitterionic phenyl phosphorylcholine (PPC)‐based layers namely 1) reductively adsorbed PPC diazonium salt, 2) dithiocarbamate PPC SAM and 3) lipoamide PPC SAM (PPC coupled to α‐lipoic acid) were evaluated. The layers were assessed for their ability to limit nonspecific adsorption of proteins to electrode surface with some significant differences observed compared with previously studied PPC diazonium salts reductively adsorbed on glassy carbon. Fluorescence microscopy and electrochemical impedance spectroscopy results suggest that protein adsorption is sensitive to the difference in the structure of the PPC molecules and the charge neutrality of the layers. The lipoamide PPC SAM was shown to be the most effective at resisting nonspecific protein adsorption and this layer was as effective as the ‘gold standard’ of oligo(ethylene oxide) SAMs on gold and PPC diazonium salts reductively adsorbed on glassy carbon.