@article{Frey2015Simul-31009,
  year={2015},
  doi={10.1140/epje/i2015-15011-x},
  title={Simulated glass-forming polymer melts : Dynamic scattering functions, chain length effects, and mode-coupling theory analysis},
  volume={38},
  issn={1292-8941},
  journal={The European Physical Journal E},
  author={Frey, Stephan and Weysser, Fabian and Meyer, Hendrik and Farago, Jean and Fuchs, Matthias and Baschnagel, Jakob},
  note={Article Number: 11}
}

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    <dcterms:title>Simulated glass-forming polymer melts : Dynamic scattering functions, chain length effects, and mode-coupling theory analysis</dcterms:title>
    <dc:creator>Farago, Jean</dc:creator>
    <dcterms:issued>2015</dcterms:issued>
    <dc:creator>Fuchs, Matthias</dc:creator>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2015-05-21T09:17:04Z</dc:date>
    <dc:creator>Meyer, Hendrik</dc:creator>
    <dc:creator>Weysser, Fabian</dc:creator>
    <dcterms:abstract xml:lang="eng">We present molecular-dynamics simulations for a fully flexible model of polymer melts with different chain length N ranging from short oligomers (N = 4) to values near the entanglement length (N = 64). For these systems we explore the structural relaxation of the supercooled melt near the critical temperature T &lt;sub&gt;c&lt;/sub&gt; of mode-coupling theory (MCT). Coherent and incoherent scattering functions are analyzed in terms of the idealized MCT. For temperatures T &gt; T &lt;sub&gt;c&lt;/sub&gt; we provide evidence for the space-time factorization property of the β relaxation and for the time-temperature superposition principle (TTSP) of the α relaxation, and we also discuss deviations from these predictions for T ≈ T &lt;sub&gt;c&lt;/sub&gt;. For T larger than the smallest temperature where the TTSP holds we perform a quantitative analysis of the dynamics with the asymptotic MCT predictions for the late β regime. Within MCT a key quantity, in addition to T &lt;sub&gt;c&lt;/sub&gt;, is the exponent parameter λ. For the fully flexible polymer models studied we find that λ is independent of N and has a value (λ = 0.735 ) typical of simple glass-forming liquids. On the other hand, the critical temperature increases with chain length toward an asymptotic value T &lt;sub&gt;c&lt;/sub&gt; &lt;sup&gt;∞&lt;/sup&gt; . This increase can be described by T &lt;sub&gt;c&lt;/sub&gt; &lt;sup&gt;∞&lt;/sup&gt; − T &lt;sub&gt;c&lt;/sub&gt;(N) ∼ 1/N and may be interpreted in terms of the N dependence of the monomer density ρ, if we assume that the MCT glass transition is ruled by a soft-sphere-like constant coupling parameter Γ &lt;sub&gt;c&lt;/sub&gt; = ρ &lt;sub&gt;c&lt;/sub&gt; T &lt;sub&gt;c&lt;/sub&gt; &lt;sup&gt;−1/4&lt;/sup&gt;, where ρ &lt;sub&gt;c&lt;/sub&gt; is the monomer density at T &lt;sub&gt;c&lt;/sub&gt;. In addition, we also estimate T &lt;sub&gt;c&lt;/sub&gt; from a Hansen-Verlet-like criterion and MCT calculations based on structural input from the simulation. For our polymer model both the Hansen-Verlet criterion and the MCT calculations suggest T &lt;sub&gt;c&lt;/sub&gt; to decrease with increasing chain length, in contrast to the direct analysis of the simulation data.</dcterms:abstract>
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    <dc:contributor>Frey, Stephan</dc:contributor>
    <dc:creator>Frey, Stephan</dc:creator>
    <dc:creator>Baschnagel, Jakob</dc:creator>
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