Materials Literature
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The low-temperature anomalies of glass forming systems are analyzed focusing on the concept of fragility. It is shown that two extremes on the fragility plot, Si${\mathrm{O}}_{2}$ and C${\mathrm{a}}_{0.4}$${\mathrm{K}}_{0.6}$(N${\mathrm{O}}_{3}$${)}_{1.4}$, show a strong difference in specific heat in the range of exc…
Aqueous suspensions of micron-length, charged, semiflexible fd virus particles are studied experimentally in order to explore properties of the cholesteric-smectic phase transition in a system approximating flexible, hard rods. Through comparison of this system with (1) computer simulations of hard, rigid rods, (2) ex…
The temperature-pressure phase diagram of BaTi${\mathrm{O}}_{3}$ has been determined by means of a dielectric measurement. All successive phase transition temperatures decrease with increasing pressure with critical index $\ensuremath{\varphi}\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}1$, in the classical limi…
We report, using extensive molecular dynamics simulations of a one-component model system, a first-order liquid-liquid phase transition. Specifically, by evaluating the pressure-density isotherms above and below a critical temperature, we find the presence of two coexisting phases differing by $\ensuremath{\sim}15%$ i…
We propose a catalytic growth mechanism of single-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes with an ``armchair'' edge to be energetically favored over ``zigzag'' nanotubes. We also suggest that highly mobile Ni catalyst atoms adsorb at the growing edge…
The infrared chemiluminescence of vibrationally excited H2O and HDO from the highly exothermic reactions of OH and OD radicals with HI and GeH4 was observed in the 2200–5500 cm−1 range. The experiments utilized a fast-flow reactor with 0.3–1 Torr of Ar carrier gas at 300 K; the OH(OD) radicals were produced via the H(…
We report direct spectroscopic evidence for parity-forbidden electronic transitions in CdSe nanocrystals and relate it through perturbation theory to an internal electric field. This field is consistent with an estimated spontaneous polarization of Ps=−0.6 μC/cm2 for CdSe. The observed mixing of odd and even band edge…
A series of gold clusters spanning the size range from Au6 through Au147 (with diameters from 0.7 to 1.7 nm) in icosahedral, octahedral, and cuboctahedral structure has been theoretically investigated by means of a scalar relativistic all-electron density functional method. One of the main objectives of this work was…
Sea urchin larvae form an endoskeleton composed of a pair of spicules. For more than a century it has been stated that each spicule comprises a single crystal of the CaCO3 mineral, calcite. We show that an additional mineral phase, amorphous calcium carbonate, is present in the sea urchin larval spicule, and that this…
The overall isothermal crystallization kinetics for neat polypropylene and grafted polypropylene systems were investigated. The rate constants were corrected assuming the heterogeneous nucleation and three dimensional growth of polypropylene spherulites. A semiempirical equation for the radial growth rate of polypropy…
Blends of liquid crystalline poly(oxybenzoate-co-oxynaphthalate) (Vectra A950) and polycarbonate (PC) were prepared by adding a compatibilizer to the two polymers in a melt-blending process. The compatibilizer was based on controlled transesterification between synthesized poly(oxybenzoate-co-terephthalate) (40/60) an…
Magnetic flux leakage (MFL) is used for in-line inspection of underground oil and gas pipelines. MFL signals are sensitive to the line pressure which should be taken into account when estimating the sizes of defects. MFL signals have been studied from electrochemically milled pits with 50% penetration in pipeline stee…
A systematic quantitative method for the selection of models for the high-conversion free radical polymerization exhibiting gel and glass effects has been developed. Four representative models were selected from the literature and were compared on the basis of the same experimental data. All models describe the isothe…
This paper is aimed at calculating the onset voltage of negative corona in rod - plane gaps as influenced by the presence of a dielectric barrier located either parallel or normal to the gap axis. The effect of the barrier thickness, permittivity and location with respect to the stressed rod on the calculated onset vo…
Phosphate-polyester copolymers were synthesized from spirocyclic pentaerythritol di(phosphate acid monochloride)s (SPDPC), which is an intumescent, phosphate flame retardant. Because of the new monomer being introduced, the structure and properties of the polyester were altered. The effects of the phosphate on the pro…
The theoretical background, methodology and some applications of atomistic simulation of interfaces in materials are described in this paper. Interfaces between crystalline solids and polymers as well as between two polymers can be simulated using the methods described. Applications include various interfaces in a mul…
A di- or triaziridinyl compound served as the latent curing agent for the prepared carboxylic groups containing aqueous-based polyurethane (PU) dispersions. It was formulated as a single pack self-curable aqueous-based PU system. This system was stable under an alkaline environment and its curing reaction could be ini…
Small water droplets dispersed in a nematic liquid crystal exhibit a novel class of colloidal interactions, arising from the orientational elastic energy of the anisotropic host fluid. These interactions include a short-range repulsion and a long-range dipolar attraction, and they lead to the formation of anisotropic…
Frequencies of transverse acoustic phonons were measured by inelastic neutron scattering on single crystals of the organic superconductor κ − (BEDT − TTF)2Cu(NCS)2. Significant frequency changes were observed for phonon energies close to the superconducting energy gap 2Δ on cooling the sample below the superconducting…
This graduate/research level text introduces the theory of multi-electron transitions in atomic, molecular and optical physics, emphasising the emerging topic of dynamic electron correlation. The book begins with an overview of simple binomial probabilities, classical scattering theory, quantum scattering and correlat…