Materials Literature
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Numerical simulation of the phase separation kinetics in ternary mixtures with different interfacial properties is performed by means of the cell dynamics approach. We discuss the effects of the competition between the phase separation and the wetting phenomena on the system morphology and growth dynamics. Morphologic…
The model system of parallel hard cubes is studied by using fundamental measure theory (FMT) and extensive Monte Carlo simulations. A continuous freezing transition occurs in this system to which finite-size scaling analysis is applied. Significant deviations from a previous simulation study are found for the position…
The effect of external (magnetic or electric) fields on the swelling of nematic gels dissolved in an isotropic solvent are discussed. We calculate the swelling ratio of the gel, orientational order parameter, and phase diagrams on a temperature–swelling ratio plane under an external field. For a weak external field, w…
The x-ray storage phosphor properties of fluorozirconate glasses doped with Eu 2+ and Br - were interpreted previously to be due to BaBr 2 :Eu 2+ crystalline precipitates. In order to compare their behaviour with BaBr 2 :Eu 2+ single crystals, we grew such single crystals and investigated them with electron paramagnet…
Cycloheptanol, cyclo-octanol, cyanoadamantane and cis-1,2-dimethylcyclohexane are known to form plastic crystals which can be supercooled to show a glass transition at a temperature Tg. The molecular dynamics in different plastic phases is studied in their supercooled states using dielectric spectroscopy (frequency ra…
Boehmite and pseudoboehmite were studied in order to find the effect of their individual properties upon the properties of transitional alumina and α-Al 2 O 3 produced thereof; the influence of steaming on these properties was also considered. Samples were characterized by X-ray powder diffraction, crystalline structu…
NAD+-dependent formate dehydrogenase (FDH) from Candida boidinii was cloned and expressed to a high level in Escherichia coli (20% of soluble E. coli protein). Molecular modelling studies were used to create a three-dimensional model of C. boidinii FDH, based on a known structure of the Pseudomonas sp. 101 enzyme. Thi…
The substitution of rare-earth ions into insulating host crystals introduces lattice strains and, for non-trivalent sites, a need for charge compensation. Such effects alter the site symmetry and this is reflected in properties such as the wavelength, linewidth, lifetime and relative intensity of the rare-earth transi…
We present a theoretical methodology to study the electronic response properties of a chromophore physisorbed on a metal particle. In particular the chromophore is treated at ab initio level whereas the metal particle is described through its dielectric properties. The use of a boundary elements method for the resolut…
New high surface area carbon materials were prepared at low temperature (600 °C) using zeolite (Y, Beta, and ZSM-5) and montmorillonite clay (K10) templates. Acrylonitrile, furfuryl alcohol, pyrene, and vinyl acetate precursors were polymerized and carbonized in each of the inorganic matrixes without the addition of a…
Dioxygen accelerates back electron transfer (BET) processes between a fullerene radical anion (C60) and a radical cation of zinc porphyrin (ZnP) in photolytically generated ZnP.+-C60.- and ZnP.+-H2P-C60.- radical ion pairs. The rate constant of BET increases linearly with increasing oxygen concentration without, howev…
Figure 1 shows a representative set of ISF’s, made at \nwave vectors below, near, and above the position qm of \nthe main peak in S(q). Increasing the concentration \nfrom freezing (ø /—0.494) to φ "0.574 lengthens the \noverall decay time of f ( q y r ) by nearly four decades, from \nabout 10s to 109 /is, and signifi…
The fundamental question of how chirality affects the electronic coupling of a nanotube to metal contacts is important for the application of nanotubes as nanowires. We show that metallic-zigzag nanotubes are superior to armchair nanotubes as nanowires, by modeling the metal-nanotube interface. More specifically, we s…
Grand canonical Monte Carlo simulations have been performed to determine the adsorption behavior of Ar and Kr atoms on the exterior surface of a rope (bundle) consisting of many carbon nanotubes. The computed adsorption isotherms reveal phase transitions associated with the successive creation of quasi-one-dimensional…
In this work the long-wave limit of electron-electron interaction arising from the exchange of virtual phonons in an approximation close to "jelly" model is considered. It is shown that the interaction through the exchange of virtual phonons is actually not screened in contrast to the Coulomb one; this just leads to i…
Materials science has emerged as one of the central pillars of the modern physical sciences and engineering, and is now even beginning to claim a role in the biological sciences. A central tenet in the analysis of materials is the structure-property paradigm, which proposes a direct connection between the geometric st…
The salient feature defining a supercooled liquid is the extraordinary increase o f its characteristic structural (a) relaxation times as the liquid is cooled below its melting point T m. For instance, the coefficient of shear viscosity (η) increases sm oothly by as much as 15 orders of m agnitude over a temperature (…
Cube-textured silver buffer layers have been fabricated using the easily scalable technique of electro-epitaxial deposition. Continuous 150 nm thick silver films with in-plane FWHM values of 8° have been epitaxially deposited directly onto cube-textured Ni, Ni-10 wt% Cr and NiFe substrates using no intermediate buffer…
The present contribution deals with one of the possible structure types of nongraphitic carbon adsorbents. The proposed structure consists of infinite strips of condensed aromatic rings arranged into a hexagonal honeycomb-like structure with the edge formed only by sp2 carbon atoms. Quantum chemical calculations were…
The ligational behavior of meso-arylsapphyrins and rubyrins toward Rh(I) is investigated. Sapphyrins form monometallic complexes with coordination of one imine and amine type nitrogens of the bipyrrole unit in an eta2 fashion. The Rh(I) coordination is completed by the presence of two ancillary carbon monoxide ligands…