PMID: 15244608Jul 13, 2004Paper

Static properties of a simulated supercooled polymer melt: structure factors, monomer distributions relative to the center of mass, and triple correlation functions

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Martin AicheleM Fuchs

Abstract

We analyze structural and conformational properties in a simulated bead-spring model of a nonentangled, supercooled polymer melt. We explore the statics of the model via various structure factors, involving not only the monomers, but also the center of mass (CM). We find that the conformation of the chains and the CM-CM structure factor, which is well described by a recently proposed approximation [Europhys. Lett. 58, 53 (2002)]], remain essentially unchanged on cooling toward the critical glass transition temperature T(c) of mode-coupling theory. Spatial correlations between monomers on different chains, however, depend on temperature, albeit smoothly. This implies that the glassy behavior of our model cannot result from static intrachain or CM-CM correlations. It must be related to interchain correlations at the monomer level. Additionally, we study the dependence of interchain correlation functions on the position of the monomer along the chain backbone. We find that this site dependence can be well accounted for by a theory based on the polymer reference interaction site model. We also analyze triple correlations by means of the three-monomer structure factors for the melt and for the chains. These structure factors are com...Continue Reading

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Citations

Jul 8, 2011·The European Physical Journal. E, Soft Matter·A Li, H Xu
Dec 28, 2006·The Journal of Chemical Physics·E J SambriskiM G Guenza
Jun 3, 2016·The Journal of Chemical Physics·Jian LiPei-Qing Tong
May 16, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Thomas VettorelMatthias Fuchs
Feb 1, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Song-Ho ChongJörg Baschnagel
Sep 26, 2012·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·J FaragoJ Baschnagel
Nov 27, 2019·Proceedings of the National Academy of Sciences of the United States of America·Simone CiarellaLiesbeth M C Janssen
Jan 31, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J Colmenero

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