Materials Literature
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Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a…
Using grand canonical Monte Carlo simulations, we have explored the phenomenon of capillary condensation (CC) of Ar at the triple temperature inside infinitely long, cylindrical pores. Pores of radius R= 1 nm, 1.7 nm and 2.5 nm have been investigated, using a gas-surface interaction potential parameterized by the well…
Numerical solutions of the standard electrokinetic model provide a basis for interpreting a variety of electrokinetic phenomena involving `bare' colloids. However, the model rests on the classical notion of a shear or slipping plane, whose location is unknown when surfaces are coated with permeable polymer. Consequent…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics simulations. The phonon spectra in the entire Brillouin zone together with the respectiv…
This chapter is aimed at studying the anomalous magnetic properties (glassy behaviour) observed at low temperatures in nanoparticles of ferrimagnetic oxides. This topic is discussed both from numerical results and experimental data. Ferrimagnetic fine particles show most of the features of glassy systems due to the ra…
We suggest a local wave function based ab initio correlation method for infinite periodic systems, which can describe both the near range as well as the long range correlation effects coherently in the same scheme. Specifically, this work introduces a formalism which allows to describe the long range polarization clou…
Water-based liquid crystals of unfunctionalized carbon nanotubes are reported for the first time (see Figure, scale bar: 50 μm). Denatured DNA is used to stabilize the nanotube suspensions. The average length and diameter of the nanotubes are measured using dynamic light scattering. The phase diagram of the system is…
We measured first- and second-order Raman scattering in cubic and hexagonal boron nitride using excitation energies in the visible and in the UV. The nonresonant first-order Raman susceptibilities for cubic and hexagonal BN are 1 and $10\phantom{\rule{0.3em}{0ex}}{\mathrm{\AA{}}}^{2}$, respectively. Raman scattering i…
Water-soluble quantum dots (QDs) have been prepared by encapsulation within silica via a reverse microemulsion (see Figure). The QDs display comparable quantum yields to ZnS-capped CdSe, but are much less toxic than organic-coated water-soluble QDs. This method could be used for QD applications such as in biological l…
Polyaniline nanofibers (see Figure and cover) have been synthesized using dilute polymerization with reduced concentrations of both monomer and oxidant and a constant molar ratio. The diameters of the polyaniline nanofibers are tunable by appropriate selection of dopant acids. A dispersion of polyaniline nanofibers co…
Ordered hole-array structures of Si single crystals (see Figure) are formed by direct imprinting with an SiC mold followed by subsequent anode etching in HF solution. In this process, the ordered array of shallow concaves prepared by direct imprinting can act as starting points for the development of uniform-sized str…
Abstract Poly(vinyl chloride) (PVC) compounds perform best with adequate metal lubrication and polymer‐to‐polymer lubrication of PVC primary particle flow units. Much of the mechanism for the lubrication of PVC has been elucidated over the years. One point has not been completely understood, which is the “lubricant fa…
Magnetization, resistivity, and magnetoresistance (MR) are measured on detwinned ${\mathrm{EuBaCo}}_{2}{\mathrm{O}}_{5.5}$ single crystals over a wide range of dc magnetic fields (up to 33 T) and temperature (from 4 K to 300 K). ${\mathrm{EuBaCo}}_{2}{\mathrm{O}}_{5.5}$ has a layered structure (along the $c$ axis) wit…
Using Monte Carlo simulations we study the influence of ligand architecture (valence, branching length) and structure (polydispersity) of a flat protective polymer layer on the accessibility of its functional groups and efficiency of receptor targeting. Two types of receptor surfaces were considered: the surface homog…
We prepared 2% and 5% Co-doped ZnO nanocluster films at room temperature (RT) using doped ZnO nanoclusters as building blocks. The nanoclusters are produced by a third-generation magnetron-sputtering-aggregation source. Superconducting quantum interference device (SQUID), photoluminescence (PL), x-ray diffraction (XRD…
Co–Mn–Al thin films were prepared using ultrahigh-vacuum magnetron sputtering on thermally oxidized silicon substrates at various substrate temperatures. Composition, crystal structure, magnetic property, and surface roughness of the films were investigated. The film prepared at a substrate temperature (Ts) of around…
Abstract The vinyl industry made dramatic changes in the production of poly(vinyl chloride) (PVC) resin in the 1970s to comply with regulations governing workplace exposure and environmental emissions of vinyl chloride monomer (VC or VCM), after it was recognized that vinyl chloride was a human carcinogen. These chang…
The use of focused ion-beam (FIB) nanopatterning for manipulating self-assembled ZnO nanodots is described. Highly aligned ZnO-nanodot arrays with various periodicities (e.g., 750, 190, and 100 nm) on FIB-nanopatterned SiO2∕Si substrates were prepared by metal-organic chemical-vapor deposition (MOCVD). The artificiall…
Amphiphilic guanidinium alkylbenzenesulfonates (GCnBS; n = number of carbons in the alkyl chain) exhibited lyotropic behavior in aqueous and organic solvents. The GCnBS compounds formed gel-like phases in certain cyclic organic solvents (e.g. p-xylene, cyclohexane) through the formation of swollen interdigitated lamel…
Abstract The thermal degradation of flexible PVC treated with various metal chelates containing Cr, Al, Fe, Co, Ni, Cu, or Zn combined with two compounds, Al(OH) 3 and Mg(OH) 2 , was studied by thermal analysis. Limiting Oxygen Index (LOI), Smoke Density Rating (SDR), and mechanical properties were investigated. The s…