title: Mechanical behavior of linear amorphous polymers: comparison between molecular dynamics and finite-element simulations.
abstract: This paper studies the rheology of weakly entangled polymer melts and films in the glassy domain and near the rubbery domain using two different methods: molecular dynamics (MD) and finite element (FE) simulations. In a first step, the uniaxial mechanical behavior of a bulk polymer sample is studied by means of particle-based MD simulations. The results are in good agreement with experimental data, and mechanical properties may be computed from the simulations. This uniaxial mechanical behavior is then implemented in FE simulations using an elasto-viscoelasto-viscoplastic constitutive law in a continuum mechanics (CM) approach. In a second step, the mechanical response of a polymer film during an indentation test is modeled with the MD method and with the FE simulations using the same constitutive law. Good agreement is found between the MD and CM results. This work provides evidence in favor of using MD simulations to investigate the local physics of contact mechanics, since the volume elements studied are representative and thus contain enough information about the microstructure of the polymer model, while surface phenomena (adhesion and surface tension) are naturally included in the MD approach.
authors.affiliation: Institut Charles Sadron UPR 0022, University of Strasbourg, Campus CNRS de Cronenbourg, 23 Rue du Loess, BP 84047, F-67034 Strasbourg Cedex 2, France.
authors.forename: Mathieu
authors.initials: M
authors.lastname: Solar
authors.forename: Hendrik
authors.initials: H
authors.lastname: Meyer
authors.forename: Christian
authors.initials: C
authors.lastname: Gauthier
authors.forename: Christophe
authors.initials: C
authors.lastname: Fond
authors.forename: Olivier
authors.initials: O
authors.lastname: Benzerara
authors.forename: Robert
authors.initials: R
authors.lastname: Schirrer
authors.forename: Jörg
authors.initials: J
authors.lastname: Baschnagel
mesh_terms: D003198:Computer Simulation; D020342:Finite Element Analysis; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers