Materials Literature
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We have employed the multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid in which the suspended particles can have various sizes and different permittivites. The point-dipole (PD) approximation being routinely adopted in computer simulation of ER fluids is shown to…
An extension of the Burton-Cabrera-Frank model [Phil. Trans. R. Soc. London, Ser. A 243, 299 (1951)] including diffusion along steps and entropic step-step interaction is introduced. This extended model is successfully applied to simulate experiments done in the group of H.-J. Ernst at CEA Saclay, France, for vicinal…
The electron theory of metals describes how electrons are responsible for the bonding of metals and subsequent physical, chemical and transport properties. This textbook gives a complete account of electron theory in both periodic and non-periodic metallic systems. The author presents an accessible approach to the the…
Abstract The effects of water, sorbitol and a sucrose fatty acid ester (SE) on the water sorption behaviour and thermal and mechanical properties of pullulan‐based edible films as well as the physiological responses of fruit coated with pullulan have been studied. Incorporation of sorbitol or SE in pullulan films resu…
Small-diameter (ca. 0.7 nm) single-wall carbon nanotubes are predicted to display enhanced reactivity relative to larger-diameter nanotubes due to increased curvature strain. The derivatization of these small-diameter nanotubes via electrochemical reduction of a variety of aryl diazonium salts is described. The estima…
The tensile mechanical behavior of a short carbon fiber filled liquid crystalline polymer (LCP) composite, Vectra A230, was examined under static extension and dynamic loading at three temperatures. Dynamic tension was applied using a pendulum-type tensile spilt Hopkinson bar device. Specimens fabricated according to…
In recent years polymer alloys or polymer blends have become one of the most widely used material in engineering application. To improve the reliability of the materials, extensive studies are required on their fracture behaviors under general loading conditions. Polycarbonate (PC)/acrylonitrile-butadiene-styrene (ABS…
Rhombic triacontahedral-type icosahedral quasicrystal and its 1/1 and 2/1 approximants in Al-Mg-Zn alloy system were systematically studied by means of positron-annihilation lifetime measurements and positron-annihilation lifetime and Doppler-broadening measurements using the slow-positron-beam technique. We could suc…
While the chain conformation of poly- and oligo[(R)-3-hydroxybutanoate] (PHB, OHB) is known to be 21- and 31-helical in stretched fibers and in the crystalline state, respectively (Fig. 2), the structure in solution is unknown. To be able to determine the NMR-solution structure, specifically labeled linear oligomers h…
We compute three-body depletion interactions in a hard-sphere mixture within the framework of density-functional theory and by considering the infinite dilution limit of the functional. The results look very accurate and show three-body interactions much smaller than the pair depletion ones, revealing that these are s…
Three bis-axially ligated complexes of iron(III) octaethyltetraphenylporphyrin, (OETPP)Fe(III), have been prepared, which are low-spin complexes, each with two axial nitrogen-donor ligands (N-methylimidazole (N-MeIm), 4-(dimethylamino)pyridine (4-NMe(2)Py), and 2-methylimidazole (2-MeImH)). The crystal and molecular s…
Time-dependent density-functional theory (TDDFT) excitation energies are calculated for ${\mathrm{Zn}}_{i}{\mathrm{S}}_{i}$ global minima clusters, $i=1--9.$ The geometry of the global minima is ringlike for $i=1--5$ and three-dimensional (3D) spheroidlike for $i=6--9.$ In general, the calculated excitations happen fr…
Competitive binding of metal ions and protons to polyelectrolytes and the corresponding oligomers is studied within a statistical mechanics framework. The problem is formulated with a generalized Potts model, which describes the different states of the macromolecules in terms of appropriate multivalued state variables…
The crystal structures of the low-melting 1,2- and 1,3-dichlorobenzene isomers have been determined by X-ray analysis and in situ crystallisation techniques. Attempts to predict these structures in advance by force-field calculations were not successful, although the known crystal structures of two of the three polymo…
A density functional study on olefin epoxidation by rhenium and molybdenum peroxo complexes has been carried out. Various intermediates and transition structures of the systems CH3ReO3/H2O2, H3NMoO3/H2O2, and H3NOMoO3/H2O2 were characterized, including ligated and unligated mono- and bisperoxo intermediates as well as…
Well-ordered spherical CMI-1 mesoporous materials with a hexagonal arrangement of channels, analogous to MCM-41, have been directly synthesized by variation of the weight percentage of decaoxyethylene cetyl ether [C 16 (EO) 10 ] in aqueous solution. XRD, TEM, SEM, and nitrogen adsorption−desorption results led us to p…
Spin-electronics requires an electron source with a spin-polarization as high as possible. For this, half-metallic materials seem ideally suited as they exhibit 100% spin polarization. Because of its high Curie temperature and compatibility with existing semiconductor technology, NiMnSb is a most desirable half metal.…
The photochemistry of several 2-(2-nitrophenyl)ethyl-caged compounds including caged thymidine nucleosides was studied by nanosecond laser flash photolysis and stationary illumination experiments with quantitative HPLC analysis for quantum yields and product distribution. Effects of solvent basicity and acidity were i…
The effect of the powder average on the peak shapes and positions in neutron pair distribution functions of polycrystalline materials is examined. It is shown that for highly anisotropic crystals, the powder average leads to shifts in peak positions and to non-Gaussian peak shapes. The peak shifts can be as large as s…
Defect ordering in aliovalently doped cubic-stabilized zirconia is studied using gradient corrected density-functional calculations. Intra- and intersublattice ordering interactions are investigated for both cation (Zr and dopant ions) and anion (oxygen ions and vacancies) species. For yttria-stabilized zirconia, the…