Influence of the Interaction Potential Parameters on the Mechanical Response of Simulated Semi-Crystalline Polymeric Materials
The tensile deformation of a semi-crystalline lamellar structure was simulated using coarse-grain molecular dynamics. Interactions between statistical segments are described by Lennard-Jones potentials, with two types of interactions (primary and secondary bonds) defined for the amorphous and crystalline phases. The choice of the correct interaction potentials in coarsegrain simulations requires an understanding of the influence of each interaction potential parameter on the mechanical response. The present paper reports results from that study, following a design of experiments approach. It was found that the apparent modulus is mainly determined by the width of the secondary bond potential. The yield stress and the extent of deformation of the material at a fixed force level are influenced both by the width of the secondary bond potential and the depth of the potential well of the amorphous region. Thus, the tensile mechanical properties and behaviour of the specific lamellar structure under study seems to be mainly determined by the secondary interactions in the amorphous region.
Paula Maria Vilarinho
R. Simões et al., "Influence of the Interaction Potential Parameters on the Mechanical Response of Simulated Semi-Crystalline Polymeric Materials", Materials Science Forum, Vols. 514-516, pp. 810-814, 2006