Materials Literature
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The surface structure of silica glasses has been simulated using molecular dynamics. The surface hydroxyl concentration was estimated to be 4.5/nm 2 , based on surface defect statistics. Hydroxyl‐silica potentials were developed and used to study the hydroxylation of silica surface. It is found that the energy of chem…
A new molecular motor is conceptually constructed from a double-walled carbon nanotube (DWNT) consisting of a long inner single-walled carbon nanotube (SWNT) and a short outer SWNT with different chirality. The interaction between inner and outer tubes is the sum of the Lennard-Jones potentials between carbon atoms in…
Following enzyme adsorption within the pores of mesoporous silica template spheres, polypeptide multilayers are assembled on the particles, and the template is dissolved. This yields a high concentration of enzyme in an active state within the microcapsules (microcapsules are shown in the Figure), which can be release…
Cores to celebrate: At 370 °C, [email protected] core–shell nanoparticles rapidly alloy but the reciprocal core–shell nanoparticles, [email protected] (see STEM images, left: Cu spectral map; middle: Pt spectral map; right: bright-field image), are kinetically stabilized and show high activity and selectivity for NO r…
Innen oder außen macht einen Unterschied: Bei 370 °C bilden Pt@Cu-Kern-Schale-Nanopartikel rasch eine Legierung, während die reziproken Kern-Schale-Nanopartikel Cu@Pt (siehe STEM-Bilder: links Cu-Spektralkarte, Mitte Pt-Spektralkarte, rechts Hellfeldbild) kinetisch stabilisiert sind und bei der NO-Reduktion hoch aktiv…
Quantum dots with a core/shell/shell structure consisting of an alloyed core of InAs(x)P(1-x), an intermediate shell of InP, and an outer shell of ZnSe were developed. The InAs(x)P(1-x) alloyed core has a graded internal composition with increasing arsenic content from the center to the edge of the dots. This composit…
A Zn-containing perovskite structure of composition Ba0.5Sr0.5Zn0.2Fe0.8O3–δ is proposed as an oxygen-transport material with good phase stability at low oxygen partial pressures at temperatures up to 950 °C. The material has been successfully tested in a membrane reactor in the partial oxidation of methane to synthes…
We present a general model study of surface-enhanced resonant Raman scattering and fluorescence, focusing on the interplay between electromagnetic (EM) effects and the molecular dynamics as treated by a density matrix calculation. The model molecule has two electronic levels, is affected by radiative and nonradiative…
Abstract A new class of main‐chain liquid‐crystalline photodimerizable vanillylidene‐containing alkylpolyphosphate esters were synthesized from 2,5‐bis[ m ‐hydroxyalkyloxy(vanillylidene)] cyclopentanones with various alkylphosphoro‐ dichloridates by solution polycondensation in chloroform at ambient temperature. Their…
Abstract In addition to the model compounds 4a and 4b , the dendrimers 11 and 14 with trans ‐stilbene chromophores in the core and on the periphery of the dendrons were prepared and their photochemistry was studied in solution and in neat films. Due to the flexibility of the arms, intramolecular and intermolecular CC…
A novel field emission pressure sensor has been achieved using carbon nanotube (CNT) arrays as the field emitters. The sensor consists of the anode elastic membrane fabricated by wet etching process and a multi-wall carbon nanotube array cathode in the micro-vacuum cavity. The prototype pressure sensor has a measured…
We describe an electrochemical cell containing a single faradic electrode (a Pt ultramicroelectrode) and a blocked (polarized) electrode (Si with an insulating SiO2 film) that served as a capacitive counter electrode. When a bias was applied between the two electrodes, a current was observed from a faradic process at…
Molecular dynamics (MD) simulations of water confined in nanospaces between layers of talc (system composition Mg(3)Si(4)O(10)(OH)(2) + 2H(2)O) at 300 K and pressures of approximately 0.45 GPa show the presence of a novel 2-D ice structure, and the simulation results at lower pressures provide insight into the mechani…
We discuss magnetotransport measurements on individual single-wall carbon nanotubes (SWNTs) with low contact resistance, performed as a function of temperature and gate voltage. We find that the application of a magnetic field perpendicular to the tube axis results in a large magnetoconductance of the order of e2/h at…
Abstract In this study we investigated the performance of multilayer coextruded linear low‐density polyethylene (LLDPE) blown films. Five‐layer films were compared with monolayer dry‐blended films, and the effects of layer composition and layout on the end‐use properties of the coextruded films were highlighted. Three…
We describe in situ neutron reflectivity (NR) and RAIRS studies of the chemical modification of films of a polypyrrole-based conducting polymer derived from the pentafluorophenyl ester of poly(pyrrole-N-propanoic acid) (PFP) electrodeposited on electrode surfaces. We explore the role of the solvent in controlling the…
We discuss the need for discretization to evaluate the configurational entropy in a general model. We also discuss the prescription using restricted partition function formalism to study the stationary limit of metastable states where a more stable equilibrium state exists. We introduce a lattice model of dimers as a…
The local atomic structure of habit-modifying transition metal cations within the crystal lattice of potassium dihydrogen phosphate (KDP) is investigated using X-ray absorption spectroscopy (XAS) and X-ray standing wave (XSW) spectroscopy, together with molecular modeling. XAS reveals the transition metal cations to b…
Abstract Summary: The glycolysis of PET by oligoester diols in the presence of zinc acetate was carried out in two successive twin‐screw extruders with total residence times of 4 min and without solvent. These new glycolysates were analyzed and used in polyurethane formulation with a commercial polyol. The reactivity…
Abstract Summary: A fluorine containing hyperbranched polymer was synthesized by modifying an aromatic‐aliphatic hyperbranched polyester with a semifluorinated alcohol via a Mitsunobu reaction and was subsequently used as an additive in cationic photopolymerization of an epoxy resin. The remaining OH groups of the flu…