6533b7dafe1ef96bd126e0dd

RESEARCH PRODUCT

Structural and conformational dynamics of supercooled polymer melts: Insights from first-principles theory and simulations

Hendrik MeyerMatthias FuchsM. AicheleM. AicheleSong-ho ChongJörg Baschnagel

subject

Quantitative Biology::BiomoleculesMaterials scienceThermodynamicsFOS: Physical sciences02 engineering and technologyCondensed Matter - Soft Condensed Matter021001 nanoscience & nanotechnologyPlateau (mathematics)01 natural sciencesAmorphous solidCondensed Matter::Soft Condensed Matterchemistry.chemical_compoundMonomerchemistry0103 physical sciencesCompressibilityRelaxation (physics)Soft Condensed Matter (cond-mat.soft)Halo010306 general physics0210 nano-technologySupercoolingStructure factor[PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft]ComputingMilieux_MISCELLANEOUS

description

We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find semiquantitative agreement between simulation and theory, except for processes that occur on intermediate length scales between the compressibility plateau and the amorphous halo of the static structure factor. Our results suggest that the onset of slow relaxation in a glass-forming melt can be described in terms of monomer-caging supplemented by chain connectivity. Furthermore, a unified atomistic description of glassy arrest and of conformational fluctuations that (asymptotically) follow the Rouse model, emerges from our theory.

yearjournalcountryeditionlanguage
2007-12-05
10.1103/physreve.76.051806http://arxiv.org/abs/0712.0737