Total surface areas of Group IVA organometallic compounds: Predictors of toxicity to algae and bacteria

There is a high correlation between molecular surface area (TSA) of triorganotin and triorganolead compounds and their toxicity towards a bacterium (Escherichia coli) and an alga (Selenastrum capricornutum). Parallel attempts to correlate other Group IVA organometals incorporating silicon or germanium were unsuccessful. It was further demonstrated, however, that a high correlation was obtainable between certain series of compounds with the same organic substituent but different metal centers involving all Group IVA elements. In both instances, the inability to obtain a quantitative structure-activity relationship (QSAR) for all systems studied appears to be a function of the solubility of the compounds. While organotin TSA values have been found to correlate well with their toxicities toward various organisms, this study clearly suggests that this type of QSAR can be readily extended to include other organometal systems, provided that there is no solubility problem and the toxicity is a function of the hydrophobicity of the organometal compounds.     

Spontaneous photorefractive effect in Sr1−x CaxTiO3 (x=0.014)

The temperature dependence of the principal values of the refractive index in Sr_1−x Ca_xTiO₃ (x=0.014) has been measured in the 17–275 K range under various conditions of sample illumination with 1.96 eV photons. The spontaneous photorefractive contribution δn ^ph to the temperature-induced variation of the refractive index of Sr_1−x Ca_xTiO₃, which appears after illumination of the sample in the ferrophase (transition temperature T _c=32 K) and persists in the paraphase under heating up to 150 K, has been separated. The photoinduced polarization has been estimated. Fiz. Tverd. Tela (St. Petersburg) 39, 711–713 (April 1997)     

Interface analysis of the system Si/YBa2Cu3O7?x

Summary The influence of different preparation conditions and substrate surface orientations on the superconducting properties of thin YBa₂Cu₃O_7–x (YBCO) films on silicon was studied. Comparative electrical and surface spectroscopic measurements were performed. SAM and SIMS depth profile analysis show an enrichment of barium at the interface between the superconductor and silicon for samples with T_c<76 K. Comparison with XPS data obtained for thin silicon films on YBCO indicates the formation of barium and yttrium silicates at the interface under these conditions.     

III-V compound semiconductor (001) surfaces

There has been renewed interest in the structure of III-V compound semiconductor (001) surfaces caused by recent experimental and theoretical findings, which indicate that geometries different from the seemingly well-established dimer models describe the surface ground state for specific preparation conditions. I review briefly the structure information available on the (001) surfaces of GaP, InP, GaAs and InAs. These data are complemented with first-principles total-energy calculations. The calculated surface phase diagrams are used to explain the experimental data and reveal that the stability of specific surface structures depends largely on the relative size of the surface constituents. Several structural models for the Ga-rich GaAs (001)(4×6) surface are discussed, but dismissed on energetic grounds. I discuss in some detail the electronic properties of the recently proposed cation-rich GaAs (001)ζ(4×2) geometry. Received: 18 May 2001 / Revised version: 23 July 2001 / Published online: 3 April 2002     

Numerical analysis of time-dependent Boussinesq models

In this paper we analyse numerical models for time-dependent Boussinesq equations. These equations arise when so-called Boussinesq terms are introduced into the shallow water equations. We use the Boussinesq terms proposed by Katapodes and Dingemans. These terms generalize the constant depth terms given by Broer. The shallow water equations are discretized by using fourth-order finite difference formulae for the space derivatives and a fourth-order explicit time integrator. The effect on the stability and accuracy of various discrete Boussinesq terms is investigated. Numerical experiments are presented in the case of a fourth-order Runge-Kutta time integrator.     

The effect of nanoparticle shape on polymer‐nanocomposite rheology and tensile strength

Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear viscosity η and the tensile strength τ, which we determine via molecular dynamics simulations. Our simulations of compact (icosahedral), tube or rod‐like, and sheet‐like model nanoparticles, all at a volume fraction ? ≈ 0.05, indicate an order of magnitude increase in the viscosity η relative to the pure melt. This finding evidently can not be explained by continuum hydrodynamics and we provide evidence that the η increase in our model nanocomposites has its origin in chain bridging between the nanoparticles. We find that this increase is the largest for the rod‐like nanoparticles and least for the sheet‐like nanoparticles. Curiously, the enhancements of η and τ exhibit opposite trends with increasing chain length N and with particle shape anisotropy. Evidently, the concept of bridging chains alone cannot account for the increase in τ and we suggest that the deformability or flexibility of the sheet nanoparticles contributes to nanocomposite strength and toughness by reducing the relative value of the Poisson ratio of the composite. The molecular dynamics simulations in the present work focus on the reference case where the modification of the melt structure associated with glass‐formation and entanglement interactions should not be an issue. Since many applications require good particle dispersion, we also focus on the case where the polymer‐particle interactions favor nanoparticle dispersion. Our simulations point to a substantial contribution of nanoparticle shape to both mechanical and processing properties of polymer nanocomposites. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1882–1897, 2007