Materials Literature
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Porous pSiCOH materials with ultralow dielectric constants (ulk) have been developed with dielectric constants reaching values below 2.0. The pSiCOH films, composed of Si, C, O, and H atoms, are prepared by plasma-assisted chemical vapor deposition (PECVD), showing that PECVD can be used to prepare porous materials. T…
We present a new phase-field model for strongly anisotropic crystal and epitaxial growth using regularized, anisotropic Cahn–Hilliard-type equations. Such problems arise during the growth and coarsening of thin films. When the anisotropic surface energy is sufficiently strong, sharp corners form and unregularized anis…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to determine the melting curve of these ices. In addition molecular dynamics simulati…
We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare these results and discuss the accuracy of the exchange-correlation functionals.
The growth-diection quantization of confined electron gas in a GaAs/AlGaAs based quantum well structure is obtained in the Kohn-Sham iterative computational scheme. The longitudinal conductance at low temperatures, in the presence of magnetic field applied in the same direction, is studied to confirm the presence of t…
Molecular organization: Chiral benzene tricarboxamides with methyl substituents at defined positions self-assemble into supramolecular polymers of preferred helicity by three-fold alpha-helical-type hydrogen bonding. The odd-even effect is operative and all derivatives are liquid crystalline showing a Col(ho) phase (s…
Nanotechnology offers many potential benefits to cancer research through passive and active targeting, increased solubility/bioavailablility, and novel therapies. However, preclinical characterization of nanoparticles is complicated by the variety of materials, their unique surface properties, reactivity, and the task…
Polypyrrole-coated SnO 2 hollow spheres hybrid materials have been synthesized through an in situ polymerization of pyrrole monomers in the presence of preprepared SnO 2 hollow spheres. The hybrids were characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray diffraction (XRD)…
We have demonstrated the design of a new type fluorescent assay based on the inner filter effect (IFE) of metal nanoparticles (NPs), which is conceptually different from the previously reported metal NPs-based fluorescent assays. With a high extinction coefficient and tunable plasmon absorption feature, metal NPs are…
We present evidence, from lattice Monte Carlo simulations of the phase diagram of graphene as a function of the Coulomb coupling between quasiparticles, that graphene in vacuum is likely to be an insulator. We find a semimetal-insulator transition at ${\ensuremath{\alpha}}_{g}^{\mathrm{crit}}=1.11\ifmmode\pm\else\text…
Abstract Nanoparticle chirality has attracted much attention recently, and the application of chiral nanoparticles to chiral technologies (see figure) is also of interest. This Minireview deals with advances in the preparation and characterization of chiral gold nanoparticles. Origins of the chiroptical properties and…
Poly(epsilon-caprolactone)/polylactide blend (PCL/PLA) is an interesting biomaterial because PCL and PLA present good complementarity in their physical properties and biodegradability. However, the thermodynamic incompatibility between two component polymers restricts further applications of their blend. In this work,…
One of the most topical issues surrounding oxygen vacancies on CeO2(111) is the relative stability of surface and subsurface defects. Using density-functional theory (DFT) with the HSE06 (Heyd-Scuseria-Ernzerhof) hybrid functional as well as the DFT+U approach (where U is a Hubbard-like term describing the on-site Cou…
Carbon nanotube-based drug delivery holds great promise for cancer therapy. Herein we report the first targeted, in vivo killing of cancer cells using a drug-single wall carbon nanotube (SWNT) bioconjugate, and demonstrate efficacy superior to nontargeted bioconjugates. First line anticancer agent cisplatin and epider…
Chitosan, an aminopolysaccharide biopolymer, has a unique chemical structure as a linear polycation with a high charge density, reactive hydroxyl and amino groups as well as extensive hydrogen bonding. It displays excellent biocompatibility, physical stability and processability. The term 'chitosan' describes a hetero…
The application of nanotechnology concepts to medicine joins two large cross-disciplinary fields with an unprecedented societal and economical potential arising from the natural combination of specific achievements in the respective fields. The common basis evolves from the molecular-scale properties relevant to the t…
The diffraction efficiency of phase gratings recorded by two s-polarized waves in a polymer is modeled. The molecular orientation distribution along the grating period is seen to become homogeneous as a function of time due to saturation. Experimental data is presented, in agreement with the model.
The interfacial tension of a liquid droplet surrounded by another liquid in the presence of microscopic ions is studied as a function of the droplet radius. An analytical expression for the interfacial tension is obtained within a linear Poisson-Boltzmann theory and compared with numerical results from nonlinear Poiss…
From other work, two preferred sites have been suggested for metals and semimetals adsorbed on the fivefold surfaces of icosahedral, Al-based quasicrystals. Because of their appearance in scanning tunneling microscopy (STM) images, these sites are known as dark stars and white flowers. In this paper, we analyze four b…
High water-soluble hyperbranched poly(styrene) (HPS) polymers carrying stable 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) radicals, HPS-N-TEMPO, HPS-Im-TEMPO, and HPS-Im-(TEMPO)(2), were prepared in ca. 60% introducing yield. HPS-N-TEMPO and HPS-Im-TEMPO were determined to be nearly spherical shapes of the diameter o…