Coarse-grained simulations of flow-induced nucleation in semicrystalline polymers.

We perform kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts with an algorithm that is tractable even at low undercooling. The configuration of the noncrystallized chains under flow is computed with a recent nonlinear tube model. Our simulations predict both enhanced nucleation and the growth of shish-like elongated nuclei for sufficiently fast flows. The simulations predict several experimental phenomena and theoretically justify a previously empirical result for the flow-enhanced nucleation rate. The simulations are highly pertinent to both the fundamental understanding and process modeling of flow-induced crystallization in polymer melts.