Materials Literature
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We present an \textit{exactly solvable} model of a monomer-monomer $A + B \to \emptyset$ reaction on a 2D inhomogeneous, catalytic substrate and study the equilibrium properties of the two-species adsorbate. The substrate contains randomly placed catalytic bonds of mean density $q$ which connect neighboring adsorption…
We study using first-principles total-energy calculations, diffusion-reaction processes involved in the thermal nitridation of SiO2. We consider NO, NH, N2 and atomic N in different charge states as the nitriding species in alpha-quartz. Our results show that none of neutral species react with the SiO2 network remaini…
We overview recent results on intrinsic frictional properties of adsorbed monolayers, composed of mobile hard-core particles undergoing continuous exchanges with a vapor phase. In terms of a dynamical master equation approach we determine the velocity of a biased impure molecule - the tracer particle (TP), constrained…
Connective tissues (CTs), which define bodily shape, must respond quickly, robustly and reversibly to deformations caused by internal and external stresses. Fibrillar (elastin, collagen) elasticity under tension depends on molecular and supramolecular mechanisms. A second intra-/inter-molecular pair, involving proteog…
Cu(2)S nanocrystals with disklike morphologies were synthesized by the solventless thermolysis of a copper alkylthiolate molecular precursor. The nanodisks ranged from circular to hexagonal prisms from 3 to 150 nm in diameter and 3 to 12 nm in thickness depending on the growth conditions. High resolution transmission…
Multipod gold nanocrystals have been synthesized via a simple solution-phase chemical reduction method at room temperature. Two types of structurally different particles are observed, including the regular tripod, which lies on the substrate with its {111} plane, and the cross-like tetrapod that sits on its {100} plan…
A tetragonal ${\mathrm{La}}^{2+}$ center (symmetry ${\mathrm{C}}_{4v})$ was identified in single crystals of BaFCl and SrFCl doped with lanthanum with the aid of electron paramagnetic resonance (EPR)/electron-nuclear double resonance (ENDOR). This center forms a donor-acceptor couple with initially present $\mathrm{F}…
Abstract For Abstract see ChemInform Abstract in Full Text.
We analyze the thermal transport properties of the Falicov-Kimball model concentrating on locating regions of parameter space where the thermoelectric figure of merit $\mathrm{ZT}$ is large. We focus on high temperature for power generation applications and low temperature for cooling applications. We constrain the st…
Modern cotton yarn production technology has made it imperative that new predictors of yarn spinning efficiency be determined. Surface frictional forces play a large role in spinning efficiency, yet little is known about the chemical constituents comprising the cotton fiber surface or their respective roles in inter-f…
The adsorption of block copolymers from a homopolymer matrix is studied as a function of nonadsorbing block length and adsorbing block type. The copolymers are poly(deuterated styrene- block -methyl methacrylate), dPS- b -PMMA, and poly(deuterated styrene- block -(dimethylamino)ethyl methacrylate), dPS- b -PDMAEMA, wh…
A coarse-grained Monte Carlo algorithm on a modified diamond lattice has been used to study the dependence of threading of cyclic poly(ethylene oxide) molecules by linear poly(ethylene oxide) chains in the melt on the mass fraction ( X c ) and the size ( N c ) of the cyclics. Both short-range interactions based on the…
Abstract For Abstract see ChemInform Abstract in Full Text.
Abstract We have analyzed the great diversity of Fe−O−Fe angles, 140−180°, found in the X‐ray structures of the (μ‐oxo)bis[trichloroferrate( III )] dianion [Cl 3 FeOFeCl 3 ] 2− from both experimental and theoretical points of view. Theoretical calculations show that only the linear isomer is found as a minimum on the…
AbstractRefractories produced from mixes of Egyptian dolomitic magnesite with talc and low cost Chinese bauxite have been assessed as potential substitutes for the high temperature basic refractory bricks currently used in steelmaking and other industries. Fifteen batches of different compositions were prepared by fir…
Abstract A one‐dimensional polymeric pyridinium chlorocuprate (HPy) 2 [Cu 3 Cl 8 (H 2 O) 2 ], an intermediate between (HPy)CuCl 3 and CuCl 2 ·2H 2 O, has been synthesized and characterized by X‐ray analysis [monoclinic, P 2 1 / c , a = 7.8950(10), b = 14.144(2), c = 9.921(10) Å, β = 99.20(2)°]. The structure contains…
The compound [Fe(ptz) 6 ](ClO 4 ) 2 (ptz = 1-propyl-tetrazole) displays a gradual thermal spin crossover with magnetic susceptibility measurements (∼4.2−300 K) showing that the transition is centered around T 1/2 ∼ 150 K and extends from ∼90−190 K. Evidence of the scope to track a thermally induced spin transition usi…
Segmental relaxations in the neat components and the blend of poly(4-vinylphenol) (PVPh) with poly(ethylene- co -vinyl acetate) (EVA, with 70 wt % vinyl acetate) are studied by broadband dielectric spectroscopy at different temperatures and hydrostatic pressures (up to 750 MPa). Pressure retards the relaxation, with a…
Novel block copolyester containing biocompatible and biodegradable biopolyester blocks was prepared by polycondensation of telechelic hydroxylated poly[( R )-3-hydroxyoctanoate] (PHO-diol) and telechelic hydroxylated poly[( R )-3-hydroxybutyrate] (PHB-diol) with terephthaloyl chloride (TeCl). Reaction of PHO-diol ( M…
Lys212 and Tyr140 are close to the enzyme-bound isocitrate in the recently determined crystal structure of porcine NADP-specific isocitrate dehydrogenase (Ceccarelli, C., Grodsky, N. B., Ariyaratne, N., Colman, R. F., and Bahnson, B. J. (2002) J. Biol. Chem. 277, 43454-43462). We have constructed mutant enzymes in whi…