ON THE SIMULATION OF UNIAXIAL, COMPRESSIVE BEHAVIOR OF AMORPHOUS, GLASSY POLYMERS WITH MOLECULAR DYNAMICS
DK Mahajan and S Basu, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 2, 515-541 (2010).
Molecular dynamics (MD) simulations offer an interesting route to simulating deformation and fracture behavior of amorphous glassy polymers. However, MD simulations are performed at extremely high rates and on very small samples (though periodic boundary conditions are routinely used) containing at most hundreds of chains which are much shorter than in real life. In this work, we try to assess the extent to which MD simulations produce physically realistic stress-strain responses and identify aspects of the simulation procedure that can be controlled closely in order to avoid numerical artifacts. We show that, when an appropriate protocol for sample generation and simulation of deformation is followed, in spite of the obvious constraints imposed by the simulation technique, MD simulations have the capability to generate realistic stress-strain curves and reproduce many experimental trends pertaining to them.
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