Molecular simulation of crystallization of polymers confined in cylindrical nanodomain

The crystallization behavior of polymers confined in nanocylinders has been investigated by dynamic Monte Carlo simulation. For confined polymer systems with different molecular weights, the evolution of crystallinity with Monte Carlo time shows first-order kinetics, which means that homogeneous nucleation controls the whole crystallization process. At this time, the nucleation mechanism changes from intermolecular nucleation to intramolecular nucleation with the increase of molecular weights. For confined polymer systems with different interface interactions, the nucleation mode changes from homogeneous nucleation to heterogeneous nucleation when the interface interaction changes from 0 to-1.5. For confined polymer systems with different lateral sizes, the nucleation mode changes from homogeneous nucleation to heterogeneous nucleation with the decrease of lateral sizes. During crystallization, crystal orientation and morphology are also closely related to molecular weights, interface interactions and lateral sizes. These simulation results may provide theoretical guidance for the design and preparation of high-performance confined polymer materials.