Coarse-grained simulations of flow-induced nucleation in semi-crystalline polymers

TL;DR

This paper uses kinetic Monte Carlo simulations combined with a non-linear tube model to study flow-induced nucleation in semi-crystalline polymers, revealing flow-enhanced nucleation and elongated nuclei formation.

Contribution

It introduces a tractable simulation approach that predicts flow effects on nucleation and justifies empirical flow-enhanced nucleation rates in polymer melts.

Findings

Flow enhances nucleation rate.

Elongated shish-like nuclei form at high flow rates.

Simulation results align with experimental observations.

Abstract

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 non-crystallized chains under flow is computed with a recent non-linear 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.