Materials Literature
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The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external…
The electron-phonon(e-p) interaction in Pentacene (Pn) films grown on Bi(001) was investigated using photoemission spectroscopy. The spectra reveal thermal broadening from which we determine an e-p mass enhancement factor of lambda = 0.36 +/- 0.05 and an effective Einstein energy of omega_E = 11 +/- 4 meV. From omega_…
We study the effect of insulating oxide substrates on the energy band structure of monolayer and bilayer graphene using a first principles density functional based electronic structure method and a local exchange correlation approximation. We consider two crystalline substrates, SiO2 (or alpha-quartz) and Al2O3 (alpha…
We present here molecular dynamics simulations of deeply supercooled SPC/E water confined in a cylindrical pore of MCM-41 silica material. By a layer analysis of the tag particle density correlators, we are able to extract the α-relaxation time of the mobile portion of the confined water. This relaxation time is the s…
A method was developed for the preparation of microcapsules containing a reactive amine with potential applications in self-healing polymers. Amine core microcapsules were prepared by interfacial polymerization of an isocyanate and an amine stabilized by an inverse Pickering emulsion. Microcapsules were successfully i…
Effects of hydration on silk fibroin film properties were investigated for water-annealed and MeOH-treated samples. Hydration increased thickness by 60% for MeOH-immersed films, while water-annealed samples remained constant. MeOH-immersed films showed an 80% mass loss due to water, while water-annealed lost only 40%.…
The oxidative dissolution of silver nanoparticles (AgNPs) plays an important role in the synthesis of well-defined nanostructured materials, and may be responsible for their activities in biological systems. In this study, we use stopped-flow spectrophotometry to investigate the kinetics and mechanism of the oxidative…
This Perspective summarizes the recent advances and perspective in three-dimensional (3D) imaging techniques and their applications to polymer nanostructures, e.g., microphase-separated structures of block copolymers. We place particular emphasis on the method of transmission electron microtomography (TEMT). As a resu…
The study of clusters has provided a tangible link between local geometry and bulk condensed matter, but experiments have not yet systematically explored the thermodynamics of the smallest clusters. Here we present experimental measurements of the structures and free energies of colloidal clusters in which the particl…
ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTCarbon Nanotube−Inorganic HybridsDominik Eder*View Author Information Department of Materials Science and Metallurgy, University of Cambridge, New Museums Site, Pembroke Street, Cambridge CB2 3QZ, United Kingdom* E-mail: [email protected]Cite this: Chem. Rev. 2010, 110, 3, 13…
Difluoroboron avobenzone (BF(2)AVB), a simple boron complex of a commercial sunscreen product, exhibits morphology-dependent emission and mechanochromic luminescence in the solid state. When scratched, smeared, or even gently touched, the emission color of BF(2)AVB films is significantly red-shifted under UV excitatio…
As 2009 ended, a scientific scandal of epic proportions shook macromolecular crystallography to its core. On 9 December last year, the University of Alabama at Birmingham (UAB), USA, announced that, after a thorough examination of the available data, the structures associated with the PDB codes 1bef, 1cmw, 1df9, 2qid,…
5-mercapto-1-methyl tetrazole (5-MMT) has been reacted with epoxidised soybean oil in sealed ampoule at ≥130°C for 5 h. The reaction product was characterised physically and was evaluated with infrared spectroscopy and gel permeation chromatography. Different concentrations of 5-MMT adduct have been incorporated in va…
Abstract Calculations at PM3 and PBE/6‐31G levels of part of the IR spectrum of the formamide‐kaolinite intercalatation compound based on a 110‐atom cluster of kaolinite with one formamide molecule are reported. Frequencies and intensities for the formamide vibrations and stretchings of four cluster hydroxyls were cal…
Abstract Poly(arylene ether nitrile) (PEN)/phthalonitrile prepolymer (PNP) blends were prepared via a melt‐mixing process. The melt flow properties, compatibility, and thermal and mechanical properties were characterized by dynamic rheological testing, dynamic mechanical analysis, tensile testing, thermal analysis, an…
Abstract Dynamic mechanical analysis and dielectric relaxation spectra of conductive carbon black reinforced chlorosulfonated polyethylene (CSM) composites were used to study their relaxation behavior as a function of temperature and frequency, respectively. A marginal increase in glass transition temperature has been…
A theoretical model for the ${\text{Mn}}_{12}$ acetates is derived including a ``random-field'' effect arising from isomer effects in some families of host acetate materials. Estimates for the important energy scales are given. Phase boundaries are determined using a mean-field approximation. Predictions for experimen…
Abstract We designed and prepared novel hybrid films of nanoparticles consisting of gelatin‐ g ‐poly(methyl methacrylate) (PMMA)/silver (Ag) polymers with ordered nanoporous, higher antibacterial activities. First, the gelatin‐grafted PMMA microspheres were fabricated with the in situ copolymerization of gelatin and a…
The compressive plastic strength of nanosized single-crystal metallic pillars is known to depend on their diameter D. Herein, the role of pillar height h is analyzed instead, and the suppression of the generalized crystal plasticity below a critical value h(CR) is observed. Novel in situ compression tests on regular p…
We report atomistic simulations of alkylthiol capped gold nanocrystals (NCs) adsorbed on a gold (111) surface that is covered with a self-assembled monolayer (SAM) of alkylthiols. For these systems, we have computed the potential of mean force as a function of NC−surface distance for alkylthiols of varying tail length…