Materials Literature
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The reaction of NH(3) on the surface of the 011-faceted structure of the TiO(2)(001) single crystal is studied and compared to that on the O-defected surface. Temperature-programmed desorption (TPD) conducted after NH(3) adsorption at 300 K shows only molecular desorption at 340 K. Modeling of TPD signals as a functio…
The migration processes of the 30 degrees partial dislocation in silicon have been investigated using first-principles total-energy calculations. We have presented for the first time a reliable determination of the formation and migration energies of kinks, which are consistent with experiments. The obtained results i…
Selective adsorption of microcapsules was achieved by utilizing electrostatic interactions between the capsule surfaces and chemically and physically patterned substrates. Pressing a poly(dimethylsiloxane) stamp consisting of periodic strips and inked with a poly(diallyldimethylammonium chloride) solution onto polyele…
The magnetic properties of Ni/SiO 2 nanocomposite prepared by a simple sol–gel combined hydrogen reduction method are reported. The real part of the permeability for Ni/SiO 2 nanoparticles is almost independent of frequency up to at least 1 GHz, and the loss of is very small. Our method provides a promising route to f…
Abstract We have investigated the effect of sample preparation on the glass‐transition temperature ( T g ) of thin films of polystyrene (PS). By preparing and measuring the glass‐transition temperature T g of multilayered polymer films, we are able to assess the contribution of the spincoating process to the reduced T…
We investigated the proton dynamics of crystalline bisquaric acid (H 2 BSQ) in terms of the temperature and frequency dependence of its permittivity. It was found that the dielectric response of the H 2 BSQ crystal exhibited two-step changes. With raising temperature, the dielectric permittivity increased slightly at…
We used two-dimensional (2D) correlation infrared spectroscopy to study further the potassium-induced conformation transition in Nephila spidroin films. It provided increased resolution and important new information on the sequence of events in the conformation transition process, showing that beta-sheet formed from t…
We present here a theoretical study of the effect of self-doping and the contribution of native defects to the ionic conductivity of $\ensuremath{\alpha}$-quartz. A thorough first principles study of native defects in quartz, comprising silicon and oxygen defects in several charge states, is presented. On the basis of…
Computational modeling of texture formation in coupled phase separation-phase ordering processes in polymer/liquid crystal mixtures is performed using a unified model based on the nematic tensor order parameter and gradient orientation elasticity. The computational methods are able to resolve defect nucleation, defect…
Dual activity of phosphoryl choline (PC) functional poly(trimethylene carbonate) (PTMC) was found which induces the zwitterionic biomimetic PC group to form physical cross-links with ionomers in the bulk, and at the same time enrich at the surface of cast films. The formation of zwitterionic domains from a bifunctiona…
This study adopts a classical molecular dynamics (MD) simulation with the realistic Tersoff many-body potential model to investigate the mechanical properties of gallium nitride (GaN) nanotubes. The investigation focuses primarily on the mechanical properties of ( n ,0) and ( n , n ) GaN nanotubes since these particul…
Several samples of polymeric micelles, formed by amphiphilic derivatives of PHEA, obtained by grafting into polymeric backbone of PEGs and/or hexadecylamine groups (PHEA-PEG-C(16) and PHEA-C(16)) and containing different amount of Tamoxifen, were prepared. All Tamoxifen-loaded polymeric micelles showed to increase dru…
The mechanism of the transition from a lamellar phase to a gyroid phase in an aqueous solution of a diblock copolymer has been studied by time-resolved synchrotron small-angle X-ray scattering. The transition occurs via a metastable perforated lamellar structure. The perforations initially have liquidlike ordering bef…
The heat of sublimation, density, melting point, and glass transition temperature are calculated for myo- and neo-inositol, using the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field and molecular dynamics techniques. Our results show that the calculated heats of su…
La(OH)3 nanospheres have been synthesized with La(NO3)3 and KOH as the starting materials and citric acid as a protective agent through a facile controllable hydrothermal method. The obtained products were analysed with x-ray diffraction (XRD), transmission electron microscopy (TEM) and scanning electron microscopy (S…
Bromine and iodine substituents increase the yield of triplet excited states in a triply linked fused porphyrin dimer (see Figure), resulting in efficient reverse saturable absorption in the near-infrared range at 600–970 nm on the nanosecond timescale.
We present here three new algorithms (one purely iterative and two DIIS-like [Direct Inversion in the Iteractive Subspace]) to compute maxima of homogeneous functions of orthogonal matrices. These algorithms revolve around the mathematical lemma that, given an invertible matrix A, the function f(U)=Tr(AU) has exactly…
Ultrafast processes in photoexcited N-salicylideneaniline have been investigated with femtosecond time-resolved resonance-enhanced multiphoton ionization spectroscopy. The ion signals via the S(1)(n,pi( *)) state of the enol form as well as the proton-transferred cis-keto form emerge within a few hundred femtoseconds…
We have developed a novel iterative experimental-theoretical technique which can identify the atomic structure of defects in many-atom nanoscale materials from scanning tunneling microscopy and spectroscopy data. A given model for a defect structure is iteratively improved until calculated microscopy and spectroscopy…
The novel solvent dimethyl sulfoxide (DMSO)/tetrabutylammonium fluoride trihydrate (TBAF . 3H(2)O) was studied for acetylation of linters cellulose. In order to control the degree of substitution (DS), acetylation of the macromolecule was carried out at different reaction time and temperature, molar ratio of reactants…