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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Physics and chemistry of minerals 26 (1999), S. 601-614 
    ISSN: 1432-2021
    Keywords: Key words Berlinite ; Structure transition ; Molecular dynamics simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Fractional coordinates and anisotropic temperature factors of atoms in berlinite, AlPO4 with the quartz topology, were successfully simulated in a molecular dynamics simulation (MDS) at high temperatures. Time-dependent and time-averaged atomic order parameters were analyzed in detail with the aid of spectral densities calculated from trajectory data. These parameters show characteristic behavior of the order-disorder regime for a structure change, where atoms spend most of the time oscillating around the 1-sites (or 2-sites) in the low temperature α-phase, but oscillate over both sites in the higher temperature α-phase and the β-phase. In the spectral density functions calculated for atom order parameters, a nearly zero-frequency excitation, which is accompanied by the emergence of large-scale 1 and 2 clusters, appears at the Γ point of the Brillouin zone below the transition point T o, and increases in intensity up to T o. A low-lying optic branch along Γ-M, which is strongly temperature dependent in the small q-region, is another characteristic of the spectral density functions for the β phase. The spectrum at Γ continuously reduces its frequency from 0.6 THz at temperatures far above T o to nearly 0 THz at temperatures approaching T o from above. The dynamical behavior in β berlinite rapidly but continuously changes from that in less oscillatory clusters in the vicinity of T o to that in the typical β phase at temperatures departing from T o.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1435-1536
    Keywords: Fluorocarbonsurfactant ; mixedsystem ; ion-pairedsurfactant ; P β phase ; lamellarphase
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Two ternary phase diagrams of the cationic perfluorosurfactant diethanolheptadecafluoro-2-undecanolmethylammonium chloride (DEFUMAC) with an anionic perfluorosurfactant lithium perfluorooctanesulfonate (LiFOS) and an anionic hydrocarbon surfactant lithium dodecyl sulfate (LiDS) have been established at 25°C. The total surfactant concentration was less than 20wt%. In a wide mixing region of the LiFOS/DEFUMAC system, a lamellar-type phase,P β, was identified by its texture under a polarization microscope and by its x-ray diffraction pattern. Dispersed fragments ofP β-phase are present in the dilute solutions in which one surfactant was in excess. The anisotropy of electrical conductivity, flow birefringence, dynamic light scattering, and electric briefringence demonstrate that theP β fragments are disk-like with a radius of 0.7 μm. The disk-likeP β particles are transformed by shear into a spherical aggregate ofL α above a critical shear gradient. LiDS/DEFUMAC mixed solution forms dispersed and precipitatedL α in the dominant region. Radius and micropolarity of the dispersedL α aggregates are decreased as the ratio of LiDS:DEFUMAC approaches 1:1. On the basis of x-ray diffraction measurement the structure of precipitatedL α-phase seems to consist of monolayers.
    Type of Medium: Electronic Resource
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