Materials Literature
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Liquid crystalline behavior has been found in a series of low-molecular-weight 9,10-disubstituted anthracenes. In particular, nematic mesomorphism is displayed by derivatives bearing at least a 4‘-pentylbiphenyl-4-ylethynyl group, showing that the presence of this substituent induces a mesophase despite the broad cent…
Abstract Free Sulfate is a major parameter affecting gypsum crystallization during phosphoric acid production. Gypsum crystal size, shape and filtration rate are significantly affected by the concentration of free sulfate. It is, therefore, important to evaluate the effectiveness of different sulfate levels from 1.5%…
Abstract Nanocomposites of poly(vinyl chloride) (PVC) and nano‐calcium carbonate (CaCO 3 ) particles were prepared via melt blending, and chlorinated polyethylene (CPE) as an interfacial modifier was also introduced into the nanocomposites through preparing CPE/nano‐CaCO 3 master batch. The mechanical properties, morp…
Ultrathin Al2O3 layers on alloys are used as templates for model catalysts, tunneling barriers in electronic devices, or corrosion-resistant layers. The complex atomic structure of well-ordered alumina overlayers on NiAl110 was solved by surface x-ray diffraction. The oxide layer is composed of a double layer of stron…
We report a combined top-down/bottom-up hierarchical approach to fabricate massively parallel arrays of aligned nanoscale domains by means of the self-assembly of asymmetric polystyrene-block-poly(ethylene-alt-propylene) diblock copolymers. Silicon nitride grating substrates of various depths and periodicities are use…
We present density functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic bo…
Using a combination of density-functional perturbation theory and the itinerant coherent potential approximation, we study the effects of atomic relaxation on the inelastic incoherent neutron scattering cross sections of disordered Ni$_{50}$Pt$_{50}$ alloys. We build on previous work, where empirical force constants w…
A functional $E_{xc}[ρ(\r,ε)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first principles, based on the decomposition of the exchange-correlation hole in scattering stat…
We present results of magneto-optical measurements and theoretical analysis of shallow bound exciton complexes in bulk ZnO. Polarization and angular dependencies of magnetophotoluminescence spectra at 5 T suggest that the upper valence band has ${\ensuremath{\Gamma}}_{7}$ symmetry. Nitrogen doping leads to the formati…
Several strategies have been used to increase the biostability of medical-grade polyurethanes while maintaining biocompatibility and mechanical properties. One approach is to chemically modify or replace the susceptible soft segment. Currently, poly(carbonate urethanes) (PCUs) are being evaluated as a replacement of p…
Inorganic glasses normally exhibit a network of interconnected, covalent-bonded, structural elements that has no long-range order. In silicate glasses, the network formers are based on SiO4 tetrahedra interconnected through oxygen atoms at the corners. Conventional wisdom implies that alkaline and alkaline-earth ortho…
We have developed the tight-binding theory to study electronic and optical properties of type-II heterostructures CA/C'A' grown from the zinc-blende semiconductors CA and C'A' along the crystallographic direction [001]. The sp^3s* nearest-neighbor tight-binding model with allowance for the spin-orbit interaction is us…
We present a self-consistent field theory model for the self-assembly behavior of rod-coil block copolymers. The orientational interactions between the rods were modeled through a Maier-Saupe interaction, while the enthalpic interactions between rods and coils were modeled through a standard Flory-Huggins approach. We…
In a ferromagnet, an applied electric field E invariably produces an anomalous Hall current JH that flows perpendicular to the plane defined by E and M (the magnetization). For decades, the question of whether JH is dissipationless (independent of the scattering rate) has been debated without experimental resolution.…
We show that covalent sidewall functionalization of single-wall nanotubes leads to drastic changes of nanotube electronic states near the Fermi level. The sp 3 hybridization between the functional group and nanotube induces an impurity state near the Fermi level. The impurity state is found to be extended over a large…
Biological systems can produce extraordinary inorganic structures and morphologies. The mechanisms of synthesis are poorly understood but are of great interest for engineering novel materials. We use spectromicroscopy to show that microbially generated submicrometer-diameter iron oxyhydroxide (FeOOH) filaments contain…
In this paper we present a detailed theory of electron and thermoelectric transport perpendicular to heterostructure superlattices. This nonlinear transport regime above barriers is also called heterostructure thermionic emission. We show that metal-based superlattices with tall barriers can achieve a large effective…
Abstract The oxygen permeation resistance of polyethylene (PE), polyethylene/ethylene vinyl alcohol copolymer (PE/EVOH), polyethylene/modified ethylene vinyl alcohol copolymer (PE/MEVOH), and polyethylene/modified polyamide–ethylene vinyl alcohol copolymer (PE/MPAEVOH) bottles was investigated. The oxygen permeation r…
Abstract A generally applicable stoichiometric and kinetic model was developed for the polymerization of dimer fatty acids with ethylenediamine. The rate equations were second‐order before 90% conversion and were used between 405 and 475 K. The parameters of the rate equations were determined with nonlinear regression…
In a spin: In the three-dimensional oxalate network structures of composition [CoxMII1-x(bpy)3][MICr(ox)3], the spin state of the [Cox(bpy)3]2+ complex can be tuned by means of chemical pressure. With MI=Na it is a classic high-spin complex. Substitution of Na by Li stabilises the complex and it becomes a spin-crossov…