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Full Paper
Linear and Nonlinear Viscoelasticity of a Model Unentangled Polymer Melt: Molecular Dynamics and Rouse Modes Analysis
Article first published online: 6 APR 2006
DOI: 10.1002/mats.200500079
Copyright © 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Vladkov, M. and Barrat, J.-L. (2006), Linear and Nonlinear Viscoelasticity of a Model Unentangled Polymer Melt: Molecular Dynamics and Rouse Modes Analysis. Macromol. Theory Simul., 15: 252–262. doi: 10.1002/mats.200500079
Publication History
- Issue published online: 6 APR 2006
- Article first published online: 6 APR 2006
- Manuscript Accepted: 16 JAN 2006
- Manuscript Revised: 15 JAN 2006
- Manuscript Received: 2 NOV 2005
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Keywords:
- molecular dynamics;
- polymer melt;
- viscoelastic properties;
- viscosity
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.