Molecular dynamics study of the structure and mechanism of formation of molecular associates in aqueous solutions of surfactants

The process of micelle formation in an aqueous solution of the surfactant was simulated by the computer experiment. It was established by the molecular dynamics method that micelles are formed through the formation of premicellar associates of the surfactant. The practical absence of an attraction between single molecules of sodium pentadecyl sulfonate (SPDS) and premicellar associates dissolved in water was shown for a SPDS—water system. The function of the radial distribution of Na⁺ counterions towards polar groups of SPDS molecules in water and on the surfaces of micelles and premicellar associates was studied by the molecular dynamics method. The presence of dissociated and non-dissociated polar groups of the SPDS molecular on the micelle surface was found. The data obtained are consistent with the existence concepts on micelle formation processes.     

Molecular dynamics simulations of inverse sodium dodecyl sulfate (SDS) micelles in a mixed toluene/pentanol solvent in the absence and presence of poly(diallyldimethylammonium chloride) (PDADMAC)

Well-aligned ZnO nanorods (NRs) were grown on indium-tin-oxide (ITO) slide by the hydrothermal method and used as templates for preparing ZnO/Au composite nanoarrays. The optical and morphological properties of ZnO/Au composites under various HAuCl(4) concentrations were explored via UV-vis absorption spectroscopy, photoluminescence (PL) and scanning electron microscopy (SEM). The density and size of gold nanoparticles (Au NPs) on ZnO NRs can be controlled by adjusting the concentration of HAuCl(4). The optimal ZnO/Au composites display complete photocatalytic degradation of methyl blue (MB) within 60 min, which is superior to that with pure ZnO NRs prepared by the same method. The reason of better photocatalytic performance is that Au NPs act as electron traps and it prevents the rapid recombination of electrons and holes, resulting in the improvement of photocatalytic efficiency. The photocatalytic performance of ZnO/Au composites is mainly controlled by the density of Au NPs formed on ZnO NRs. The application in rapid photodegradation of MB shows the potential of ZnO/Au composite as a convenient catalyst for the environmental purification of organic pollutants.     

TE modes in parallel cylindrical surface waveguides

Dispersion equations for TE and TM modes in width-limited waveguides formed by parallel cylindrical surfaces are derived in adiabatic approximation. It is shown that the dominant TE₀₁ mode is strongly localized in the waveguide center.