Characteristic Time and Length Scales in Melts of Kremer–Grest Bead–Spring Polymers with Wormlike Bending Stiffness

2018/08/31 by Carsten Svaneborg, Ralf Everaers · 66 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Bead #Bending #Bending stiffness #Composite material #Materials science #Physics #Polymer #Polymer Nanocomposites and Properties #Polymer chemistry #Polymer crystallization and properties #Polymer science #Rheology and Fluid Dynamics Studies #Spring (device) #Stiffness #Thermodynamics #cond-mat.soft

paper · pdf · doi:10.1021/acs.macromol.9b02437

published in Macromolecules 53(6), 1917-1941 (American Chemical Society) · Complete rewrite compared to previous version

arxiv created 2019/12/11 · openalex publication_date 2020/03/05 · arxiv updated 2020/03/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The Kremer–Grest (KG) model is a standard for studying generic polymer properties. Here we have equilibrated KG melts up to and beyond 200 entanglements per chain for varying chain stiffness. We present methods for estimating the Kuhn length corrected for incompressibility effects, for estimating the entanglement length corrected for chain stiffness, and for estimating bead frictions and Kuhn times taking into account entanglement effects. These are the key parameters for enabling quantitative, accurate, and parameter free comparisons between theory, experiment, and simulations of KG polymer models with varying stiffness. We demonstrate this for the chain dynamics in moderately to highly entangled melts as well as for the shear relaxation modulus for unentangled melts, which are found to be in excellent agreement with the predictions from standard theories of polymer dynamics.

Citations

• Statistical mechanics of chain molecules
• Fast Parallel Algorithms for Short-Range Molecular Dynamics
• The statistics and dynamics of confined or entangled stiff polymers
• Equilibration of long chain polymer melts in computer simulations
• Kremer–Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale

Cited by

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• Entropic Tug of War: Topological Constraints Spontaneously Rectify the Dynamics of a Polymer with Heterogeneous Fluctuations
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• Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement. [europepmc]
• Topological Analysis and Recovery of Entanglements in Polymer Melts. [europepmc]
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Related

• Kremer-Grest models for universal properties of specific common polymer species
• Kremer–Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale
• Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement
• Chain stiffness intensifies the reptation characteristics of polymer dynamics in the melt
• Effect of Dispersity on Dynamic Properties of Polymer Melts: Insights from Coarse-Grained Molecular Dynamics Simulations