Analysis of elastic deformation of amorphous polyethylene in uniaxial tensile test by using molecular dynamics simulation

Tien-Thinh Le

Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Marne-la-Vallée, France.



In this paper, 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.

Cite as:

Le, T.T. (2020). Analysis of elastic deformation of amorphous polyethylene in uniaxial tensile test by using molecular dynamics simulation. Computer Methods in Materials Science, 20, 40-46.

Article (PDF):


Uniaxial tension, Molecular Dynamics simulation, Amorphous polyethylene, Elasticity


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