Materials Literature
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The photocatalytic oxidation (PCO) of trace amounts of propane (500 ppm) on nanocrystalline anatase TiO2 has been investigated in situ as a function of temperature (T = 318-473 K), humidity (C(H2O) = 0-4%), and time by means of mass spectrometry and diffuse reflectance Fourier transform infrared spectroscopy (DRIFT).…
Intercalated and exfoliated models of polymer nanocomposites based on poly(epsilon-caprolactone) and functionalized montmorillonite clay are studied by means of molecular dynamics simulations. Intercalated and exfoliated models are considered for probing the structural characteristics of the corresponding nanocomposit…
Zinc porphyrin-appended dendrimers, 12PZn, 18PZn, 24PZn, and 36PZn, containing 12, 18, 24, and 36 zinc porphyrin units, respectively, were synthesized using zinc porphyrin dyad (2PZn) and triad (3PZn) as precursors. Although these dye-functionalized dendrimers all serve as chiroptical sensors for an asymmetric bipyrid…
Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated, lattice-matched perovskite titanates (SrTiO3)n/(LaTiO3)m reveal a classic wedge-shaped potential well for the monolayer (m = 1) structu…
A novel organic−inorganic hybrid material constructed from mixed molybdenum−vanadium polyoxoanion clusters and [Ni(en) 2 ] 2+ complex groups {[Mo VI 5 Mo V 3 V IV 8 O 40 (PO 4 )][Ni(en) 2 ]}[Ni(en) 2 ] 2 ·4H 2 O ( 1 ) (en = ethylenediamine), has been prepared under hydrothermal conditions and structurally characterize…
The electrooxidation behavior of BH4(-) on electrocatalytic Pt, hydrolytically active Ni, and noncatalytic Au electrodes were comparatively reexamined and a more generalized reaction mechanism was proposed to explain the very different anodic properties of BH4(-) on the different metal electrodes. In this mechanism, t…
We present simulation results for the phase behavior of flexible lattice polymer chains using the Wang-Landau sampling idea. These chains display a two-stage collapse through a coil-globule transition followed by a crystallization at lower temperatures. Performing a finite-size scaling analysis on the two transitions,…
Abstract Effects of the various coatings (whey protein isolate, chitosan and shellac) on fresh eggs quality were evaluated based on the interior quality and sensory evaluation during 4 weeks of storage. During storage, all egg weights and albumen heights decreased and albumen pH increased. The lowest weight loss (0.75…
We study a two-dimensional electron gas in a perpendicular magnetic field in the presence of both Rashba and Dresselhaus spin-orbit interactions. Using a Bogoliubov transformation we are able to write an approximate formula for the Landau levels, thanks to the simpler form of the resulting Hamiltonian. The exact numer…
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…