Materials Literature
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Synchrotron-based high-resolution photoemission was used to study the adsorption and chemistry of SO(2) on AuCeO(2)(111) and AuO(x)CeO(2) surfaces. The heat of adsorption of the molecule on Au nanoparticles supported on stoichiometric CeO(2)(111) was 4-7 kcalmol larger than on Au(111). However, there was negligible di…
Abstract Heterotrinuclear pyridinecarboxylate complexes of nickel( II ) and palladium( II ) of the types [Ni(mcN 3 )(pyridinecarboxylate)] 2 {μ‐[Pd(C 6 F 5 ) 2 ]}(PF 6 ) 2 [mcN 3 = 2,4,4‐trimethyl‐1,5,9‐triazacyclododec‐1‐ene (Me 3 ‐mcN 3 ) or 2,4,4,9‐tetramethyl‐1,5,9‐triazacyclododec‐1‐ene (Me 4 ‐mcN 3 )] have been…
Dielectric spectroscopy, lattice structure, and thermal properties have revealed the relaxor dielectric response of Ba-substituted lead zirconate/titanate (PZT) having the composition $({\mathrm{Pb}}_{0.71}{\mathrm{Ba}}_{0.29})$ $({\mathrm{Zr}}_{0.71}{\mathrm{Ti}}_{0.29}){\mathrm{O}}_{3}$ and containing $2\phantom{\ru…
Hartree-Fock calculations and electron transfer (ET) theory were used to model the effects of compositional defects on ET in the brucite-like octahedral sheet of mica. ET was modeled as an Fe(IIIII) valence interchange reaction across shared octahedral edges of the M2-M2 iron sublattice. The model entails the hopping…
The large length and time scales involved in polymer simulation render the atomistic representation of polymer systems a computationally expensive and unnecessarily detailed procedure. We present a novel coarse-graining method for the description of nonbonded interactions between moieties composing the monomeric units…
Amorphous glassy CaCO3 colloidal spheres of monomodal size distribution were studied by high-resolution Brillouin light scattering. The Young modulus of 37 GPa and shear modulus of 14 GPa of glassy CaCO3 at a density of 1.9 g/cm3 were extracted from the particle vibration frequencies by employing acoustic wave scatter…
Anthracene and related compounds function as lifetime-extending cofactors in the (meso-tetraphenylporphine)Mn(III) chloride-catalyzed epoxidation of olefins. An experiment with a chiral porphyrin catalyst shows that enantioselectivity is preserved in the presence of the cofactor. Additional experiments show that (a) t…
The atomic structures of 124 single-walled carbon nanotubes, described by their diameter and helicity or equivalently by the two chiral indices $(u,v)$ that define the perimeter of each nanotube, have been determined unambiguously by nanobeam electron diffraction. A mapping of 70 possible nanotubes in the range of 1.2…
Purpose To study the effects of isomers of organic compounds such as phenylenediamine, toluidine and nitroaniline as inhibitors for the corrosion of carbon steel in sulfuric acid. Design/methodology/approach Standard methods have been adopted in this study such as weight loss, polarization tests, impedance measurement…
The lack of an ``isosbestic'' point in the oxygen-oxygen atom radial distribution functions (RDFs) for the $\mathrm{HDA}\ensuremath{\rightarrow}\mathrm{LDA}$ ice transformation at ambient pressure derived from molecular dynamics (MD) calculations show unequivocally that intermediate phases are not equilibrium mixtures…
A new strategy for creation of radicals on an inert polymer surface has been developed. This new method combines free radical polymerization with a surface graft polymerization. The polymer film, poly(dimethylsiloxane) (PDMS), was selected as an inert model material and was immersed into acetone containing azo-bis-iso…
The reaction of [(3,5-Me(2)-C(5)H(3)N)(2)Zn(ESiMe(3))(2)] (E = Se, Te) with cadmium(II) acetate in the presence of PhESiMe(3) and P(n)Pr(3) at low temperature leads to the formation of single crystals of the ternary nanoclusters [Zn(x)()Cd(10)(-)(x)()E(4)-(EPh)(12)(P(n)()Pr(3))(4)] [E = Se, x = 1.8 (2a), 2.6 (2b); Te,…
To determine the effect of biomaterial surface chemistry on leukocyte interaction and activity at the material/tissue interface, human peripheral blood monocytes and lymphocytes were cultured on a series of poly(ethylene terephthalate) (PET)-based biomaterials. Both monocytes and lymphocytes were isolated from whole h…
We have investigated the dynamics of poly(vinly acetate) using broadband dielectric spectroscopy (DS) covering over 14 decades in frequency up to 20 GHz and high-resolution quasielastic neutron-scattering (QENS) technique. The dielectric results have been interpreted in terms of the phenomenological Kohlrausch-William…
Abstract Summary: Nylon 6/clay nanocomposites (N6CN) with different cooling histories were investigated by differential scanning calorimetry (DSC) and variable‐temperature X‐ray diffraction (XRD). Above the melting temperature, new endothermic peaks appeared in the DSC trace for N6CN. All the neat nylon 6 samples pres…
${\mathrm{Sc}}_{2}{\mathrm{W}}_{3}{\mathrm{O}}_{12}$ is known to display both negative thermal expansion and significant ${\mathrm{Sc}}^{3+}$ conductivity. Monochromatic synchrotron x-ray powder diffraction was used to study ${\mathrm{Sc}}_{2}{({\mathrm{WO}}_{4})}_{3}$ at pressures up to 10 GPa in diamond anvil cells.…
Abstract Summary: A step‐by‐step ‘all‐electrochemical’ approach has been presented to develop a multilayer structure of conducting polymers for gas sensors. The integrated structure includes a sensitive layer (polyaniline, PANI) and a conductive bridge consisting of poly(3,4‐ethylenedioxythiophene) (PEDOT). Good sensi…
We report on the refinement of anionic and cationic nanoparticles of nonstoichometric polyelectrolyte complexes (PEC) by consecutive centrifugation, which was studied by dynamic light scattering (DLS), atomic force microscopy (AFM), colloid titration and infrared spectroscopy (IR). PEC dispersions were prepared by mix…
The multicanonical basin hopping (MUBH) method, which uses a multicanonical weight in the basin hopping (BH) Monte Carlo method, was found to be very efficient for global optimization of large-scale systems such as Lennard-Jones clusters containing more than 150 atoms. We have implemented an asynchronous parallel vers…
Temperature-dependent micro-Raman studies of orthorhombic $\mathrm{Ca}\mathrm{Fe}{\mathrm{O}}_{3}$ and rhombohedral ${\mathrm{La}}_{0.33}{\mathrm{Sr}}_{0.67}\mathrm{Fe}{\mathrm{O}}_{3}$ were carried out with an aim to study the role of a lattice in the formation of the charge-disproportioned state $({\mathrm{Fe}}^{4+}…