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Published on: May 18, 2015
Mechanical behavior of linear amorphous polymers: comparison between molecular dynamics and finite-element
Mathieu Solar1, Hendrik Meyer, Christian Gauthier
1Institut Charles Sadron UPR 0022, University of Strasbourg, Campus CNRS de Cronenbourg, 23 Rue du Loess, BP 84047, F-67034 Strasbourg Cedex 2, France.
Summary
This study uses molecular dynamics (MD) and finite element (FE) simulations to explore polymer rheology. MD simulations accurately predict polymer mechanical properties and film indentation responses, validating their use in contact mechanics.
Area of Science:
- Polymer Science
- Materials Science
- Computational Mechanics
Background:
- Understanding polymer rheology in glassy and rubbery states is crucial for material design.
- Bridging molecular-level physics with continuum mechanics is a key challenge.
Purpose of the Study:
- To investigate the rheology of polymer melts and films using molecular dynamics (MD) and finite element (FE) simulations.
- To validate MD simulations for predicting mechanical properties and contact mechanics in polymers.
Main Methods:
- Particle-based MD simulations for bulk polymer uniaxial behavior.
- FE simulations incorporating an elasto-viscoelasto-viscoplastic constitutive law.
- MD and FE simulations for polymer film indentation tests.
Main Results:
- MD simulations show good agreement with experimental data for bulk polymer behavior.
- FE simulations using MD-derived properties accurately predict film indentation.
- MD and continuum mechanics (CM) results show good agreement.
Conclusions:
- MD simulations are effective for studying polymer rheology and contact mechanics.
- MD naturally incorporates surface phenomena like adhesion and surface tension.
- This approach validates MD for investigating local physics in polymer systems.
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