2004/02/25 by M. Aichele, Martin Aichele, Song‐Ho Chong +4 · 1 citation
Chemical Engineering · Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Polymer crystallization and properties #Rheology and Fluid Dynamics Studies #cond-mat.soft
paper · pdf · doi:10.1103/physreve.69.061801
REVTeX4, 16 pages, 16 figures, accepted for publication in Physical Review E
arxiv created 2004/02/25 · openalex publication_date 2004/06/04 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
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 compared with the convolution approximation that factorizes them into a product of two-monomer structure factors. For the chains this factorization works very well, indicating that chain connectivity does not introduce special triple correlations in our model. For the melt deviations are more pronounced, particularly at wave vectors close to the maximum of the static structure factor.