Predicting the mechanical behavior of amorphous polymeric materials under strain through multi-scale simulation
Artikel i vetenskaplig tidskrift, 2014

Polymeric materials have become the reference material for high reliability and performance applications. However, their performance in service conditions is difficult to predict, due in large part to their inherent complex morphology, which leads to non-linear and anisotropic behavior, highly dependent on the thermomechanical environment under which it is processed. In this work, a multiscale approach is proposed to investigate the mechanical properties of polymeric-based material under strain. To achieve a better understanding of phenomena occurring at the smaller scales, the coupling of a finite element method (FEM) and molecular dynamics (MD) modeling, in an iterative procedure, was employed, enabling the prediction of the macroscopic constitutive response. As the mechanical response can be related to the local microstructure, which in turn depends on the nano-scale structure, this multiscale approach computes the stress-strain relationship at every analysis point of the macro-structure by detailed modeling of the underlying micro- and meso-scale deformation phenomena. The proposed multiscale approach can enable prediction of properties at the macroscale while taking into consideration phenomena that occur at the mesoscale, thus offering an increased potential accuracy compared to traditional methods.

Multiscale modeling

Amorphous polymers

Computer simulation

Molecular dynamics

Finite-element method


M.C. Araújo

Universidade do Minho

J.P. Martins

Universidade do Minho

Mohsen Mirkhalaf

Universidade do Porto

S. Lanceros-Mendez

Universidade do Minho

Francisco Pires

Universidade do Porto

Ricardo Simoes

Universidade do Minho

Applied Surface Science

0169-4332 (ISSN)

Vol. 306 37-46


Bearbetnings-, yt- och fogningsteknik

Övrig annan teknik

Annan kemi



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