1,3‐Dipolar Cycloaddition of 4‐Chlorobenzonitrile Oxide with Some Dipolarophiles: Theoretical Analysis of Regioselectivity

Reaction of 4‐chlorobenzonitrile oxide ( 2 ) which was generated in situ with acrylo nitrile ( 3 ), vinyl acetate ( 4 ) and allyl bromide ( 5 ) as dipolarphile afforded the new cycloadducts 6a , 7a , and 8a compounds, respectively. Reactivity and regiochemistry of these reactions were investigated using activation energy calculations and density functional theory‐based reactivity indexes. The theoretical ¹³C NMR chemical shifts of the cycloadducts which were obtained by gauge‐invariant atomic orbital method were comparable with the observed values.     

Charge response function and a novel plasmon mode in graphene

Polarizability of noninteracting 2D Dirac electrons has a 1/square root(qv-omega) singularity at the boundary of electron-hole excitations. The screening of this singularity by long-range electron-electron interactions is usually treated within the random phase approximation. The latter is exact only in the limit of N-->infinity, where N is the "color" degeneracy. We find that the ladder-type vertex corrections become crucial close to the threshold as the ratio of the nth order ladder term to the same order random phase approximation contribution is ln(n)|qv-omega|/N(n). We perform an analytical summation of the infinite series of ladder diagrams which describe the excitonic effect. Beyond the threshold, qv>omega, the real part of the polarization operator is found to be positive leading to the appearance of a strong and narrow plasmon resonance.     

Formulation and Characterization of Chitosan-Decorated Multiple Nanoemulsion for Topical Delivery In Vitro and Ex Vivo

In the present study, chitosan-decorated multiple nanoemulsion (MNE) was formulated using a two-step emulsification process. The formulated multiple nanoemuslion was evaluated physiochemically for its size and zeta potential, surface morphology, creaming and cracking, viscosity and pH. A Franz diffusion cell apparatus was used to carry out in vitro drug-release and permeation studies. The formulated nanoemulsion showed uniform droplet size and zeta potential. The pH and viscosity of the formulated emulsion were in the range of and suitable for topical delivery. The drug contents of the simple nanoemulsion (SNE), the chitosan-decorated nanoemulsion (CNE) and the MNE were 71 ± 2%, 82 ± 2% and 90 ± 2%, respectively. The formulated MNE showed controlled release of itraconazole as compared with that of the SNE and CNE. This was attributed to the chitosan decoration as well as to formulating multiple emulsions. The significant permeation and skin drug retention profile of the MNE were attributed to using the surfactants tween 80 and span 20 and the co-surfactant PEG 400. ATR-FTIR analysis confirmed that the MNE mainly affects the lipids and proteins of the skin, particularly the stratum corneum, which results in significantly higher permeation and retention of the drug. It was concluded that the proposed MNE formulation delivers drug to the target site of the skin and can be therapeutically used for various cutaneous fungal infections.     

Combination of Passive and Active Solar Heating with Thermal Energy Storage

This study investigated the impact of individual and combination of different sources of heating (passive solar heating, electric oil-heater, and solar air heater) in a pilot-scale building containing phase change material (PCM) for a potential reduction in energy consumption while maintaining thermal comfort. Unlike most of the recent simulations and modelling studies, this impact was tested experimentally using two identical control and test huts located at the University of Auckland. The control hut was equipped with standard gypsum boards while the test hut had gypsum boards containing PCM (PureTemp 20, PT20). The study found that combining both active and passive solar heating with a temperature-controlled electric oil heater demonstrated the ability to provide significant energy savings and maintain thermal comfort in the test hut, most notably overnight. The suggested combination was tested over different weather conditions and with different temperature constraints to maintain thermal comfort and achieve energy savings ranging from 33% to 87.5%.     

Numerical Simulation of Electrochemical Systems by Coupling Analytical Calculation of the Diffuse Double Layer and Finite Element Description of Solution Bulk

Numerical modelling of electrochemical systems covers length scales from the nanometers up to the macroscopic scale. With finite element methods, the mesh must be extremely fine to describe the diffuse double layer, thus increasing the needed computational resources. We propose a method to describe the diffuse double layer by analytical equations, expressed as boundary conditions for the partial differential equations describing the solution bulk. We apply the method to a one-dimensional system, i. e. to a cell with plane parallel electrodes, in the presence of a redox couple and a supporting electrolyte. We provide evidence of the precision of the method.