Coarse graining simulations of polymers

In this work, the linear elastic response to uniaxial tension of amorphous polyethylene was investigated by using Molecular Dynamics (MD) simulation. The polymeric system was initiated using a Monte Carlo-based technique and then equilibrated by a relaxation sequence at temperature of 100 K under a NPT control. Uniaxial tension test was carried out by modifying the corresponding component of the pressure tensor, with a loading rate of 0.5 bar/ps. The results showed that at 100 K (which is smaller than the glass transition temperature), the amorphous polymeric material exhibited a linear elastic response to uniaxial tension. The obtained Young’s modulus and Poisson’s ratio were also compared with values reported in the literature. Finally, parametric studies were performed on the stress-strain curve as a function of loading axis, number of chains and number of monomer units, respectively.

For further details, please refer to the following publication:

Le, T. T.; Guilleminot, J.; Soize, C. Stochastic Continuum Modeling of Random Interphases from Atomistic Simulations. Application to a Polymer Nanocomposite. Computer Methods in Applied Mechanics and Engineering 2016, 303, 430–449. Link