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  • 1
    Electronic Resource
    Electronic Resource
    Eigenvectors of the polyethylene chain with conformational defects calculated semianalytically by Green's function (1991)
    Springer
    Colloid & polymer science 269 (1991), S. 364-374 
    Details
    ISSN: 1435-1536
    Keywords: Polyethylene ; eigenvector ; conformationaldefect ; Green's function ; resonance mode ; fold ; kink
    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 Eigenvectors of vibrating polyethylene chains with (200) and (110) folds have been calculated by solving the phonon-scattering problem exactly with the method of Green's function. The results are applied to analyze the resonance modes of the (200) fold (ggtgg: 1353, 1356, 1374 cm−1) and the (110) fold (approximately g′g′ggtg: 820, 1288, 1342, 1348, 1372, 1374 cm−1) in terms of the characteristic vibrations of smaller subunits of the (200) fold (gg, gtg) and the (110) fold (g′g′ggtg, g′g′gg, gtg) which can be identified spectroscopcally.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00654583
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Atomistic calculations on the high-temperature condis phase of poly(trans-1,4-butadiene) (PTBD) (1992)
    Springer
    Colloid & polymer science 270 (1992), S. 999-1008 
    Details
    ISSN: 1435-1536
    Keywords: Poly(trans-1,4-butadiene) ; conformational analysis ; atomistic calculations ; packing analysis ; condis phase ; phase transition
    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 The structure of the low-temperature phase of poly(trans-1,4-butadiene) was calculated by means of semiempirical atomistic potentials. Without using any symmetry assumptions there is good agreement with experimental data. In order to understand the high-temperature phase, packing energy calculations were performed with different chain conformations. There are a great number of possible packing modes. They show an approximately linear relation between defect volume and defect energy. The results of these calculations are taken as a basis for a thermodynamic treatment (cooperative pair theory) of the phase transition. The experimental transition enthalpy can only partially be explained by intermolecular interactions, and the defect energy of the various intramolecular equilibrium conformations is not sufficient to explain the difference. A refined treatment with a simultaneous inter-and intramolecular minimization of the energy reveals that the chains are not in their intramolecular equilibrium state. This results in an additional intramolecular defect energy which seems to lead to an understanding of the experimental transition data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00655969
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    Paper (German National Licenses)
    Fulltext
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