Journal
MACROMOLECULAR THEORY AND SIMULATIONS
Volume 15, Issue 3, Pages 252-262Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mats.200500079
Keywords
molecular dynamics; polymer melt; viscoelastic properties; viscosity
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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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