Materials Literature
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The N 2 adsorption on the internal and external surfaces of single-walled carbon nanotubes of the continuous model at 77 K was compared with that on the structureless graphite surface with grand canonical Monte Carlo (GCMC) simulation. The inapplicability of the BET analysis for evaluation of the surface area of the i…
Computer simulations and theory are used to systematically investigate how the effective force between two big colloidal spheres in a sea of small spheres depends on the basic (big-small and small-small) interactions. The latter are modeled as hardcore pair potentials with a Yukawa tail which can be either repulsive o…
Low temperature field emission scanning electron microscopy has been used to visualise the interfacial structure of emulsions stabilised solely by solid particles. Examples are given which include both oil-in-water and water-in-oil emulsions stabilised by either sub-micron silica or polystyrene latex particles, and ei…
Nucleotide-appended bolaamphiphiles 1 − 7, in which two 3‘-phosphorylated thymidine moieties are connected to both ends of a long oligomethylene spacer, have been first synthesized. Their self-assembling behavior in aqueous solutions was investigated in terms of gelling ability of water molecules. The longer homologue…
Using a full-potential ab initio technique I study the electronic and magnetic properties of the (001) surfaces of the half-Heusler alloys NiMnSb, CoMnSb and PtMnSb and of the full-Heusler alloys Co 2 MnGe, Co 2 MnSi and Co 2 CrAl. The MnSb-terminated surfaces of the half-Heusler compounds present properties similar t…
Rapid and isothermal (at room temperature) uptake of CO 2 by solutions or, in some cases, organogels comprised of a primary or secondary aliphatic amine ( 1 ) and an organic liquid leads to in situ chemical transformation to the corresponding alkylammonium alkylcarbamate ( 2 ) based gels. Chemical reversibility is dem…
Within the framework of the virtual crystal method implemented in the shell model and pair potential approximation the crystal structure of mixed fluorites Ca(1-x)Sr(x)F(2) and Sr(1-x)Ba(x)F(2) has been calculated. The impurity center Eu(2+) and the distance Eu(2+)-F in this crystals have been also calculated. The low…
The earlier-described cluster methods are used to generalize the Ginzburg-Landau gradient expansion for the free energy of an inhomogeneous alloy to the case of not small values of order parameters and variations of composition. The results obtained reveale a number of important differences with the expressions used i…
The dynamical mean-field method is used to calculate the frequency and temperature-dependent conductivity of dilute magnetic semiconductors. Characteristic qualitative features are found distinguishing weak, intermediate, and strong carrier-spin coupling and allowing quantitative determination of important parameters…
We study viscous fingering of an air-nematic interface in a radial Hele-Shaw cell when periodically switching on and off an electric field, which reorients the nematic and thus changes its viscosity, as well as the surface tension and its anisotropy (mainly enforced by a single groove in the cell). We observe undulati…
We develop a phase-field model of eutectic growth that uses three phase fields, admits strictly binary interfaces as stable solutions, and has a smooth free energy functional. We use this model to simulate oscillatory limit cycles in two-dimensional lamellar growth, and find a continuous evolution from low-amplitude o…
We study the nonlinear rheological behavior and the microscopic particle dynamics for a colloidal glass, to see whether recently developed models for driven glassy systems can be applied to predict the rheology. Qualitatively, all the findings predicted by the models can be retrieved in our system. Notably, the viscos…
The application of the molecular dynamics computer simulation technique to the problem of elucidating alkali ion migration mechanisms in alkali silicate glasses is reviewed. Some new results are presented that help to clarify the processes and their timing. In particular, it is shown that alkali ions jump into empty s…
Various approaches towards the immobilization of molecular homogeneous catalysts are introduced, focusing on catalysts where an organic molecule is attached to the surface of an inorganic support material via a covalent bond forming the so-called hybrid organic–inorganic catalysts. The application of this new class of…
The ability to match two complementary polymers constitutes an important step forward in the design of electrochromic devices (ECDs). Here we show that the necessary control over the color, brightness, and environmental stability of an electrochromic window can be achieved through the careful design of anodically colo…
The crystal structure of dipotassium caesium ytterbium bis(phosphate) is built up from regular independent PO(4) tetrahedra and YbO(6) octahedra sharing corners and arranged in layers. The structure is, in many respects, similar to that of glaserite.
The adsorption of HCN on SiO2, TiO2, Rh/SiO2 and Rh/TiO2 was investigated by FTIR. HCN adsorbs either in intact molecular form with participation of surface OH groups, or through the lone pair electrons of its nitrogen on oxides; the latter leads to the formation of isocyanide (Si–NC and Ti–NC) surface species. Some o…
Interstitial ${\mathrm{H}}_{2}$ becomes bound to interstitial O in silicon, forming an ${\mathrm{O}\ensuremath{-}\mathrm{H}}_{2}$ complex. Infrared absorption experiments performed for the O-HD complex in Si reveal HD vibrational lines that appear at elevated temperature $(T>10\mathrm{K}).$ These lines and their pr…
A novel five-membered cyclic thiocarbonate bearing adamantane moiety, 4,6-dioxatetracyclo[6.3.1.1. 3,10 0 3,7 ]tridecane-5-thione ( 1 ), was synthesized from 1,2-adamantanediol and thiophosgene in the presence of pyridine. Monomer 1 underwent cationic ring-opening polymerization initiated by triethyloxonium tetrafluor…
Profile search methods based on protein domain alignments have proven to be useful tools in comparative sequence analysis. Domain alignments used by currently available search methods have been computed by sequence comparison. With the growth of the protein structure database, however, alignments of many domain pairs…