Materials Literature
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The chaotic dynamics in Lennard-Jones microclusters is revisited for sizes ranging from 3 to 147 monomers. We calculate the largest Liapunov exponent λ in classical molecular dynamics simulations at several total energies, carefully looking at the convergence of λ. Contrary to previous results, no evidence for any dis…
A high coordination lattice model was recently introduced for simulating coarse-grained rotational isomeric state (RIS) chains in which the bonds have symmetric torsional potential energy functions, E(φ)=E(−φ). This symmetry was exploited in the coarse-graining and mapping onto the high coordination lattice, thereby m…
We present results from a numerical study of a coarse-grained model of di-block copolymer (BCP) thin films confined between two hard walls. One of these walls is neutral to the components of the BCP melt and the other one contains chemical inhomogeneities with a repeat spacing length scale comparable to the linear siz…
Similarity transformed equation-of-motion coupled-cluster calculations on the excited states of free base porphin are reported. These are the first calculations to use polarization functions for all of the excited states, and the polarization functions are found to be very important for accurately describing the optic…
We report the synthesis of a new series of manganese oxides, ALaMn 2 O 6 - y, for A = K, Rb, and Cs, that adopt an ordered superstructure of the perovskite. The K and Rb phases are tetragonal ( a t ∼ 7.75, c t ∼ 7.10 Å) and the Cs phase is orthorhombic ( a 0 = 5.511, b 0 = 5.468, c = 7.311 Å) indicating 2 a p × 2 a p…
The interaction between two polymer brushes (layers of polymer chains grafted at one end onto an impermeable surface) brought into a close contact and moving with respect to each other in the lateral direction is studied by the method of stochastic dynamics simulation. The structural properties of the brushes such as…
The extraction in ethylenediamine (en) of “AsSe 4 ”, “TlAsSe 4 ”, and “InAsSe 4 ”, followed by reaction with cation sources or 2.2.2-cryptand, has led to the isolation of [NEt 4 ] 2 [As 2 Se 6 ] ( 1 ), [enH][AsSe 6 ]·2.2.2-cryptand ( 2 ), [NEt 4 ][AsSe 8 ] ( 3 ), and [(en) 2 In(SeAs(Se)Se 2 )]·en ( 4 ). These compound…
A detailed X-ray photoelectron spectroscopy study of a plasma-modified polystyrene (PS) surface was carried out after N 2 plasma treatment. PS surfaces were found to be highly hydrophilic and reactive as it readily picks up oxygen giving rise to oxyfunctionalities on the surface. The plasma treatment also led to a slo…
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTSynthesis of Oriented Inorganic−Organic Nanocomposite Films from Alkyltrialkoxysilane−Tetraalkoxysilane MixturesAtsushi Shimojima, Yoshiyuki Sugahara, and Kazuyuki KurodaView Author Information Department of Applied Chemistry,Waseda University Ohkubo-3, Shinjuku-ku, To…
ADVERTISEMENT RETURN TO ISSUEPREVCommunication to the...Communication to the EditorNEXTSynthesis of Poly(arylene ether ketone)s Containing Trifluoromethyl Groups via Nitro Displacement ReactionSun Kyu Park and Sang Youl KimView Author Information Center for Advanced Functional Polymers, Department of Chemistry, Korea…
A previously reported density-functional-theory-based model of NO decomposition in Cu-exchanged zeolites (Schneider, W. F.; et al. J. Phys. Chem. B 1997, 101, 4353) is extended to consider more generally the Cu-zeolite catalyzed chemistry of nitrogen oxides. The catalyst active site is considered to be an isolated, ze…
A key to optimizing the growth of the new single-crystal relaxor ferroelectrics is resolving basic questions concerning their structural properties and energetics. We report on initial first-principles total energy and force calculations, examining the energetics of local order in PZN type relaxors.
The electronic energy-loss straggling of protons and antiprotons moving at arbitrary nonrelativistic velocities in a homogeneous electron gas are evaluated within a quadratic response theory and the random-phase approximation (RPA). These results show that at low and intermediate velocities quadratic corrections reduc…
The new oligomeric selenophosphate anion [P8Se18]6- has been prepared by stoichiometric reaction of K2Se, P, and Se at 510 °C. The molecule is an oligomeric unit, which consists of four [PyQz]n- subunits, that is, three [P2Se6] and two [PSe3] fragments, linked in an alternating fashion. The most intriguing feature of…
To understand the orientation effect of coordinated imidazole ligands, a series of low-spin (tetraalkylporphyrinato)iron(III) complexes, [Fe(TRP)(L) 2 ] + and [Fe(TRP)(L)(CN)], carrying at least one orientationally fixed imidazole (L) have been prepared. The 1 H NMR pyrrole signals of a series of [Fe(TRP)(2-MeIm) 2 ]…
The coating of polyaniline (PAN) and polypyrrole (PPY) films on low-density polyethylene (LDPE) substrates was carried out via immersion of the substrate in a reaction mixture of the monomer, an oxidizing agent, and a doping agent or counterion. The effects of the immersion time in the reaction mixture, the doping age…
A variable-duty cycle-pulsed radio frequency discharge is shown to provide film chemistry control during plasma polymerization of acryloyl chloride. A nonlinear dependence is observed between the percent retention of acid chloride groups in the deposited films and the average power input during plasma polymerization.…
The crystal structure of poly( tert- butylethylene sulfide) (PTBES) determined in 1977 by Matsubayashi et al. ( Macromolecules 1977, 10, 996) is reexamined. Single crystals, of an unusual triangular shape, and epitaxially crystallized samples have been obtained and investigated by electron microscopy and electron diff…
Fine gold (Au) particles were formed by photochemical and thermal processes in silica/titania glassy films. Photoreduction and/or thermal gelation of films dip-coated from silica/titania precursor solutions including Au(III) ions yielded gold particles. Particle formation was accompanied by changes in the surface plas…
Organosilicon tetraphenylporphyrins (Si(TPP)R2) with alkyl, alkenyl, alkynyl, and aryl groups at the axial positions (R) were synthesized. X-ray crystallographic studies demonstrated that the porphyrin ligands are virtually “planar” in Si(TPP)(CH2CH2CH3)2 and Si(TPP)(CHCH2)2, nearly planar but slightly “waved” in Si(T…