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  • PTFE  (1)
  • rigid-rod polymers  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 31 (1993), S. 1975-1982 
    ISSN: 0887-6266
    Keywords: poly(p-phenylene) oligomer ; p-sexiphenyl ; molecular dynamics ; thermal expansion ; rigid-rod polymers ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: We have studied the conformation and coefficient of thermal expansion in the poly(p-phenylene) oligomer p-sexiphenyl (C36H26) by molecular dynamics simulations. Studies of the backbone phenyl-phenyl torsion angle in a simulated p-sexiphenyl crystal at room temperature indicate the presence of torsional librations of approximately ±20°. Further analysis of the phenyl-phenyl backbone torsion angle in less closely packed regions of the simulated crystal (crystal ends) indicate the presence of 180° phenyl ring flips, in agreement with solid-state deuterium NMR data on poly(p-phenylene oligomers). The linear coefficient of thermal expansion was also calculated and found to be negative, in qualitative agreement with experimental data on rigid-rod compounds. © 1993 John Wiley & Sons, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0959-8103
    Keywords: transformation ; X-ray ; modeling ; PTFE ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The transformation of PTFE from phase II to phase IV at 19°C and atmospheric pressure has been investigated using wide angle X-ray diffraction. Diffraction patterns were taken as a function of temperature. The integrated intensity of an equatorial peak present only in phase II was used to monitor the extent of the transformation. Peaks on the second and fifth layer lines were used to determine the effect of transformation and/or disorder. Integrated intensities on these three layer lines were shown to decrease differently with increasing temperature. The decrease in intensity on the second and fifth layer lines could be described in terms of a model comprising the initial integrated intensity, fraction transformed and the amount of rotational disorder present. Molecular modeling also was used to investigate the transformation. A commercially available force field was modified to represent the equilibrium solid state of PTFE. The modified force field was used to examine aspects of the transformation including the influence of neighboring molecules on the molecular conformation.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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