✦ LIBER ✦

Linear and Nonlinear Viscoelasticity of a Model Unentangled Polymer Melt: Molecular Dynamics and Rouse Modes Analysis

✍ Scribed by Mihail Vladkov; Jean-Louis Barrat

Publisher: John Wiley and Sons
Year: 2006
Tongue: English
Weight: 529 KB
Volume: 15
Category: Article
ISSN: 1022-1344
DOI: 10.1002/mats.200500079

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✦ Synopsis

Abstract

Summary: Using molecular dynamics simulations, we determine the linear and nonlinear viscoelastic properties of a model polymer melt in the unentangled regime. Several approaches are compared for the computation of linear moduli and viscosity, including Green‐Kubo and nonequilibrium molecular dynamics (NEMD). An alternative approach, based on the use of the Rouse modes, is also discussed. This approach could be used to assess local viscoelastic properties in inhomogeneous systems. We also focus on the contributions of different interactions to the viscoelastic moduli and explain the microscopic mechanisms involved in the mechanical response of the melt to external solicitation.
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