Materials Literature
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The study of solid-state ionic systems hinges on the calculation of electrostatic forces between charged ions. Recently, empirical models incorporating variable-charge schemes have been developed for titanium oxides and other ionic solids, combining the charge equilibration scheme with short-range Morse-stretch potent…
In magnetic materials of the Prussian-blue type, what proportion of the unpaired electrons in the simple hexacyanometalate moves from the metal (red) to the carbon (gray) and nitrogen (green) atoms? Based on the solid-state 13C and 15N NMR spectra, the amount, the sign, and the shape of the spin densities can be disti…
The superconductivity of graphite-sulfur composites is highly anisotropic and associated with the graphite planes. The superconducting state coexists with the ferromagnetism of pure graphite, and a continuous crossover from superconducting to ferromagneticlike behavior could be achieved by increasing the magnetic fiel…
Raman spectroscopy was used to seek out the orbital excitations in orbitally ordered RMnO3. The high energy Raman peaks are found to correspond to second and third order phonons which couple in some degree to the orbital order. Franck-Condon-type Raman resonance of multiphonons is observed but the cross sections are s…
We report on adsorption results obtained on bundles of HiPco nanotubes. We compare the values for the specific surface area of these nanotubes, measured by performing monolayer completion determinations on the same sample with four different adsorbates. We also present adsorption results for neon on the HiPco nanotube…
We have performed a normal-mode analysis on a glass forming polymer system for bulk and free-standing film geometries prepared under identical conditions. It is found that for free-standing film glasses, the normal-mode spectrum exhibits significant differences from the bulk glass with the appearance of an additional…
Abstract A poly(amic acid) derived from pyromellitic dianhydride and oxydianiline was imidized under different conditions. The sample imidized in solution (PI‐1) showed the X‐ray diffraction pattern of a crystalline material, whereas that of the sample imidized in the solid state was essentially amorphous. Both sample…
Abstract An jeder photochemischen Reaktion sind photoangeregte Moleküle beteiligt. Die Kenntnis ihrer Strukturen in fehlgeordneten Medien, in denen die meisten photochemischen Reaktionen ablaufen, ist Voraussetzung für das Verständnis der Photochemie. Über diese Strukturen war lange aber nur wenig bekannt, weil geeign…
Recently, the structures of two proteins belonging to the archease family, TM1083 from Thermotoga maritima and MTH1598 from Methanobacterium thermoautotrophicum, have been solved independently by two Protein Structure Initiative structural genomics pilot centers using X-ray crystallography and NMR, respectively. The a…
Abstract Poly(2‐ethyl hexylacrylate) (PEHA)/silicate composites were synthesized by the emulsion polymerization of ethyl hexylacrylate (EHA) in the presence of sorbitol and the composites were analyzed to be of nano order. The nanocomposites so prepared were shown to be intercalated by X‐ray diffraction, transmission…
The lattice energies at zero temperature are calculated, using Lennard-Jones interactions, for a large number of crystal structures associated with ordered binary compounds. In units of the AA interaction length and strength (i.e., sigmaAA= epsilonAA= 1.0) we examine the lowest energy structures, including coexisting…
In this study, reflective and antireflective coatings were designed and simulated. Optical transmission and reflection values were deduced with a matrix formulation via a personal computer. It was found that the number of layers affects the optical performance. The width of the high-reflectance region in the reflectan…
Abstract We previously established a new mechanism of monodispersed poly(acrylamide/methacrylic acid) (PAAm/MAA) microspheres on the basis that the minimonomer droplets of AAm/MAA complexes were formed in ethanol at a polymerization temperature of 60 °C prior to the polymerization. Here, the effects of various factors…
The dynamics of phase separation in a simple binary mixture containing mobile filler particles that are preferentially wet by one of the two components is investigated systematically via Langevin simulations in two dimensions. We found that while the filler particles reduce the growth rate of spinodal decomposition, t…
Abstract Ethylene‐ co ‐tetrafluoroethylene (ETFE) and poly (vinylidene fluoride) (PVDF) films were exposed to the remote Ar, H 2 , and O 2 plasmas. The modified polymer surfaces were characterized by X‐ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and contact angle measurement. The plasma exposu…
In a previous paper (Vivarès, D.; Bonneté, F. Acta Crystallogr., Sect. D 2002, 58, 472), protein-protein interactions of Aspergillus flavus urate oxidase (Uox) in solution were determined by small-angle X-ray scattering in the presence of different poly(ethylene glycol)s (PEG) in order to correlate second virial coeff…
Temperature and magnetic field dependencies of the magnetization of single crystal ${\mathrm{Gd}}_{5}{\mathrm{Ge}}_{4}$ indicate antiferromagnetic coupling along the $c$ direction below 130 K. Both a reversible spin-flop transition when a magnetic field of $\ensuremath{\sim}8.4\mathrm{kOe}$ is applied along the $c$ di…
Abstract Multidimensional nuclear magnetic resonance (NMR) spectra are used widely for structure elucidation of molecules of biochemical interest, particularly proteins, but the existing methodology is severely hampered by the long duration of the measurement, often many days. Here, we show that the inverse Radon tran…
A microscopic integral equation theory of elasticity in polymer liquids and networks is developed which addresses the nonclassical problem of the consequences of interchain repulsive interactions and packing correlations on mechanical response. The theory predicts strain induced softening, and a nonclassical intermole…
We present first principles electronic structure calculations and photoemission measurements of the change in the valence band DOS of germanium as its dimensions are reduced from the bulk to the nanoscale. By comparing the calculated broadening of the s and s − p band peaks and the energy of surface dangling bonds to…