Linear and nonlinear viscoelasticity of a model polymer melt: Molecular Dynamics and Rouse Modes analysis

Details Linear and nonlinear viscoelasticity of a model polymer melt: Molecular Dynamics and Rouse Modes analysis Linear and nonlinear viscoelasticity of a model polymer melt: Molecular Dynamics and Rouse Modes analysis

2005-07-10

arxiv.org/abs/cond-mat/0507229v2

Macromolecular Theory and Simulations 15 (2006) 252

Physics

Condensed Matter

Materials Science

Scientific paper

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, including Green-Kubo and non equilibrium 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 sollicitation.

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