Materials Literature
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The results of density functional theory (DFT) energy calculations and geometry optimizations for selected planar and ruffled conformers of nickel octaethylporphyrin (NiOEP) are reported. Calculated geometric parameters show remarkably good agreement with experimental X-ray crystallography data. The tendency for ruffl…
A novel hydrophobic fluorinated carbon (FC) supported Pt catalyst has been developed that shows high activity for reaction of NO x with NH 3 in the temperature range 170−275 °C. No water inhibition effect on the catalytic activity was observed with a vapor content of 4% (v/v) in the feed. A slight increase in N 2 O fo…
In this study, ozone gas mass transfer into water using a new gas-inducing reactor was investigated. The effects of various operation parameters upon the ozone volumetric mass-transfer coefficient ( k L,O 3 a ) were determined, including agitation speed, working liquid level, temperature, and superficial gas velocity…
We have developed a biphasic solvothermal synthesis for preparing hybrid inorganic−organic materials. The technique involves separation of metal and organic reactants using immiscible solvents. Crystallization takes place at the interface under solvothermal conditions. The technique has applications for promoting sing…
Quantum chemical calculations within the framework of a two-layered ONIOM approach using the B3LYP density-functional method were carried out for the study of adsorption sites on regular (001) surfaces of the kaolinite group of clay minerals. A molecular cluster of an appropriate size (about 80 atoms including H atoms…
Third-order nonlinear optical properties of two series of self-assembled porphyrin wires, one being terminated by zinc porphyrin and the other by free base porphyrin, were measured by femtosecond time-resolved optical Kerr effect. The hyperpolarizability values of the latter series were extremely large ranging from 10…
We report the first spectroscopic demonstration of direct electron transfer between a gold nanoparticle and a surface-bound fluorophore induced by pulsed laser irradiation. Binding of pyrene thiol directly to the gold nanoparticle results in quenching of its singlet excited state. The suppression of S 1 −T 1 intersyst…
An artificial tongue composed of four sensors made from ultrathin films deposited onto gold interdigitated electrodes has been able to distinguish easily the four basic tastes (salty, sour, sweet, and bitter), in addition to detecting inorganic contaminants in ultrapure water and identifying different brands of coconu…
We present a comparison of real-space methods based on regular grids for electronic structure calculations that are designed to have basis set variational properties, using as a reference the conventional method of finite differences (a real-space method that is not variational) and the reciprocal-space plane-wave met…
The $r^{-n}$ interaction energy, $1\leq n< 3$, for a infinitely periodic system with explicit charges and a neutralizing, uniform background charge density is derived. An Ewald based expression for this energy has an extra term proportional to the square of the total explicit charges of the system. This expression may…
The linear response function has been derived and implemented in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations with consideration made for the finite lifetimes of the electronically excited states. Inclusion of damping terms makes the response function convergen…
Abstract Contour maps of dielectric loss tangent within the ranges 0.1 Hz to 3 MHz and −175 °C to +190 °C are presented for a commercial poly(ethylene terephthalate) (PET) in two initial states of crystallinity. Individual absorption regions resemble those for poly(butylene terephthalate) and are attributed to carbony…
The dielectric properties of the twist grain boundaries TGB(A) and TGB(C) of liquid crystal phases differ from the smectic-A and smectic-C phase ones: a theoretical model confirmed by experimental results shows that the Goldstone mode of the TGB(C) phase and the soft mode of the TGB(A) phase are strongly reduced. This…
The following flavonoid compounds have been isolated and identified from the flowers of Asclepias svriaca L.: kaempferol, kaempferol 7-O-beta-glucoside, kaempferol 3-O-beta-galactopyranoside, kaempferol 3-O-beta-xylopyranosyl (1-->2)-beta-galactopyranoside, kaempferol 3-O-beta-glucopyranosyl (1-->2)-beta-galactopyrano…
The reduction of Ni(S2C2(CF3)2)2(C7H8) (3) proceeds by an overall two-electron irreversible process through an ECE mechanism. The reduction potential of 3 is about 700 mV negative of that in an earlier report, which is shown to result from contamination of the sample by the monoanion of the olefin-free complex [Ni(S2C…
The (beta alpha)(8)-barrel is the most frequent and most versatile fold among enzymes [Höcker et al., Curr. Opin. Biotechnol. 12 (2001) 376-381; Wierenga, FEBS Lett. 492 (2001) 193-198]. Structural and functional evidence suggests that (beta alpha)(8)-barrels evolved from an ancestral half-barrel, which consisted of f…
A biodegradable block copolymer (PCL-b-PLLA, M(n) = 1.72 x 10(4), M(w)/M(n) = 1.37) of poly(epsilon-caprolactone) (PCL) and poly(L-lactide) (PLLA) with very low crystallinity was obtained by forming the inclusion complex between alpha-cyclodextrin molecules and PCL-b-PLLA followed by coalescence of the guest polymer c…
Abstract Films of poly(ε‐caprolactone) (PCL) blends with α‐chitin and chitosan were prepared as completely biodegradable polyester/polysaccharide composites. DSC thermal analysis revealed that the crystallization of PCL was suppressed by blending with α‐chitin and chitosan. The specific interaction between PCL and pol…
Abstract This work presents a computational material model of flexible woven fabric for finite element impact analysis and simulation. The model is implemented in the non‐linear dynamic explicit finite element code LSDYNA. The material model derivation utilizes the micro‐mechanical approach and the homogenization tech…
A sequence of three metal-catalysed aryl coupling reactions leads to the new ligand 4'-(4-N,N-diphenylaminophenyl)-2,2':6',2"-terpyridine, the intense ICT emission of which undergoes a large red-shift upon binding of zinc ions, providing a unique response over other common metal ions.