Implications of Metastability for the Crystal/Amorphous Interface From Molecular Simulation

Some additional observations from the results of recent off-lattice Monte Carlo simulations of the interlamellar region of semicrystalline polymers are presented. First, a rigorous statement is given of the constraints that are required for, and which define the nature of, the metastability employed in these simulations. Second, results of studies of chain tilt are summarized and connections drawn to recent experimental observations. Finally, a simple analysis is provided for determining an approximate degree of polymerization for the chains simulated by this approach. The results of this analysis are combined with the results of the chain tilt studies to show that the inequality proposed by Frank [Faraday Discuss. Chem. Soc., 1979, 68, 7] is readily satisfied by the diverse topologies obtained from simulations, or conversely, that the inequality poses little constraint for the detailed structure of the interface.