MD simulations of polymer mechanics and their mapping to continuum approaches
Dr. Mathieu Solar (Martin-Luther-Universität Halle-Wittenberg)

An appropriate modeling of matter (here, polymer materials) becomes

increasingly an incontrovertible step in the predictive numerical

simulations of complex phenomena (e.g., adhesion, cavitation,

cracking or damage) during the deformation behavior of polymers.

In such modeling, matter is considered from two point of view:

(1) from a continuum point of view;

(2) from a discrete point of view, where the medium microscopically

consists of particles.

These points of view are related to the two most familiar simulation techniques:

(1) the finite element method (FE simulations, for large systems) based on

continuum mechanics (CM);

(2) the molecular dynamics simulations (MD simulations, for small systems)

based on the forces acting between the particles at a molecular level.

This presentation is concerned with numerical simulations of the

mechanical behavior of polymer systems, using the MD approach.

The works presented here propose an attempt to a better understanding

of experimental phenomena on polymers (e.g., yield, plasticity, pull-out

process of weak mechanical junctions ...) and could help in the future

developments of physical laws to improve modelling using the

continuum mechanics (CM) approach (e.g., continuum cohesive models

for adhesion on polymer surfaces).