Publications
On the simulation of uniaxial, compressive behavior of amorphous, glassy polymers
D. K. Mahajan, S. Basu.
International Journal of Applied Mechanics, 2, 515-541, (2010)
Abstract
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.
Keyword(s): molecular dynamics simulations; amorphous glassy polymers; compression; strain hardening.
DOI: 10.1142/S1758825110000639
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