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Properties of ferrofluid bilayer (modeled as a system of two planar layers separated by a h and each layer carrying a soft sphere dipolar liquid) are calculated in the framework of inhomogeneous Ornstein-Zernike equations with reference hypernetted chain closure (RHNC). The bridge functions are taken from a soft sphere (1/r12) reference system in the pressure-consistent closure approximation. In order to make the RHNC problem tractable, the angular dependence of the correlation functions is expanded into special orthogonal polynomials according to Lado. The resulting equations are solved using the Newton-GRMES algorithm as implemented in the publicdomain solver NITSOL. Orientational densities and pair distribution functions of dipoles are compared with Monte Carlo simulation results. A numerical algorithm for the Fourier-Hankel transform of any positive integer order on a uniform grid is presented. [ABSTRACT FROM AUTHOR]

Diffusivities of the ionic surfactant aggregates with different aggregation numbers as well as self-diffusion coefficients of counterions and water molecules in the micellar solution at high total surfactant concentration have been computed and analyzed within a molecular dynamics study. The study has been performed for aqueous solution of sodium dodecyl sulphate (SDS) at normal conditions using MDynaMix package with all-atom representation of SDS and water, with application of CHARMM36 force field and TIPS3P water model. The diffusivities of aggregates demonstrate the dependence on the aggregate size and are in general agreement with the results of dynamic light scattering experiments for micelle diffusivities at high surfactant concentrations. The diffusivities of sodium ions in micellar solutions correspond to the results given by all-atom simulations of other authors. [ABSTRACT FROM AUTHOR]

• SnO 2 NPs with different aspect ratios were synthesized under hydrothermal conditions. • Oriented attachment NPs formation mechanism was considered using a computational approach. • Correlation between synthetic procedure and NPs structural parameters were demonstrated. • Methylene Blue and Rhodamine 6G fast degradation under UV irradiation was achieved. • Key parameter affected NPs photocatalytic efficiency at 25 and 60 °C was revealed. A synthetic approach to obtain nanoparticles of different sizes and shapes via hydrothermal treatment was developed. It was shown that hydrothermal treatment engage oriented attachment mechanism of nanoparticle formation. Obtained nanoparticles were filly characterized by a wide set of methods, their structural parameters were studied and correlations of later with the synthesis procedure were shown. A series of nanoparticles of various sizes and shapes were tested as photocatalysts for cyclic organic pollutants. Fast photodegradation (100% within 10 min) of methylene blue and rhodamine 6G under UV light was achieved. Degradation mechanism was studied, taking into account adsorption stage, pollutant-nanoparticle surface interactions and vacancies to defects ratio, involving computer calculations. A key factor affecting photocatalytic efficiency was revealed. [ABSTRACT FROM AUTHOR]

A new Monte Carlo simulation method designed for polymer solutions confined to planar slits is presented. The slit is in equilibrium with a surrounding bulk solution and the method allows a variation of the slit width while maintaining the polymer chemical potential constant. This is achieved by changing the tangential pressure as a function of slit width. An analysis of chain parameters and monomer distribution within the slit has been carried out. The model system used is supposed to mimick a macromolecular solution whose stability is manipulated by addition of adsorbing and/or nonadsorbing polymers. Generally, for the nonadsorbing polymer an attractive depletion force is found. At high volume fractions the attraction is reduced and a repulsive force appears at short separations. The depletion force can also be extinguished in the case of an adsorption potential of intermediate strength, while strong adsorption gives rise to a significant attraction due to polymer bridges. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]