Structural, optical and electromagnetic properties of aluminum-clay nanocomposites

Aluminum pillared and exchanged bentonite particles were synthesized by the ion exchange method. The characteristics of the particles were investigated by Fourier-transform infrared spectra (FTIR), X-ray diffraction (XRD), thermal gravimetric analysis (TGA), scanning electron microscope (SEM), electron dispersive X-ray spectrometer (EDS), reflectance spectrophotometer (RS) and electromagnetic transition instrument (ETI). FTIR spectra showed a successful incorporation of Al complexes into the clay interlayer. The TGA result demonstrated an improvement in thermal stability of the Al-pillared clay compared with the untreated particles. SEM and EDX results showed the presence of aluminum aggregates on the surface of clay. It was also found that Al ions affect electromagnetic properties of the clay particles.     

Two- and three-dimensional restricted geometry case of luminescence quenching

We present general analytical expression for two and three-dimensional cases of static energy transfer kinetics in doped nanoparticles (of round, spherical and cylindrical shape). A series of numerical experiments has been performed using Monte-Carlo simulation. The analytical expressions have shown very good coincidence with the computer simulation.     

Conditions of stability and instability for a pair of arbitrarily stratified compressible fluids in an arbitrary non-uniform gravity field

The work continues and develops authors’ previous investigation of stability in the small for a two-layer system of inhomogeneous compressible fluids in the uniform gravity field. Here we present a solution of a similar problem in the case of arbitrary non-uniform potential gravity field. The equilibrium stratification of both density and elastic properties of the fluids is supposed arbitrary, as well as the shape of open on top reservoir filled by the fluids. The problem of stability of equilibrium is analyzed as the corresponding problem for the non-linearly elastic bodies, basing on the static energy criterion with regard for the boundary conditions at all parts of the boundary. The crucial element of the analysis is conversion of the quadratic functional of second variation of total potential energy of the system into a “canonical” form that enables to determine its sign. Making use of this canonical form, we obtain almost coinciding with each other necessary and sufficient conditions for stability (those being valid also for an arbitrary number of layers).     

Fast and accurate grid representations for atom‐based docking with partner flexibility

Macromolecular docking methods can broadly be divided into geometric and atom‐based methods. Geometric methods use fast algorithms that operate on simplified, grid‐like molecular representations, while atom‐based methods are more realistic and flexible, but far less efficient. Here, a hybrid approach of grid‐based and atom‐based docking is presented, combining precalculated grid potentials with neighbor lists for fast and accurate calculation of atom‐based intermolecular energies and forces. The grid representation is compatible with simultaneous multibody docking and can tolerate considerable protein flexibility. When implemented in our docking method ATTRACT, grid‐based docking was found to be ∼35x faster. With the OPLSX forcefield instead of the ATTRACT coarse‐grained forcefield, the average speed improvement was >100x. Grid‐based representations may allow atom‐based docking methods to explore large conformational spaces with many degrees of freedom, such as multiple macromolecules including flexibility. This increases the domain of biological problems to which docking methods can be applied. © 2017 Wiley Periodicals, Inc.