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    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 2389-2396 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The radial local dynamics in poly(1,4-trans-butadiene) melts is studied using molecular dynamics simulations. In this work, the hopping peak is observed in the Van Hove space-time correlation function Gs(r,t) for the first time in polymeric systems. The hopping motion, observed only for methine hydrogen, is also identified in the mean-square displacement 〈Δr2(t)〉 and the intermediate scattering function Fs(k,t) through the relative dynamics of the hopping methine hydrogen and the nonhopping methylene hydrogen. The hopping motion is found to cause an unusual broadening of the dispersion width in the dynamic structure factor Sinc(k,ω). Active free volume is proposed in terms of Gs(r,t) at a short time, which offers a consistency to the relationship between free volume and local dynamics. Fast counterrotation at a pair of CH(Single Bond)CH2 bonds across a CH(Double Bond)CH bond is found responsible for the hopping peak in this polymer, and a new hopping criterion modified for polymeric liquids is proposed. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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