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The crystallisation of entangled polymers from their melt is investigatedusing computer simulation with a coarse-grained model. Using hybrid Monte Carlosimulations enables us to probe the behaviour of long polymer chains. Weidentify solid-like beads with a centrosymmetry local order parameter andcompute the nucleation free-energy barrier at relatively high supercooling withadaptive-bias windowed umbrella sampling. Our results demonstrate that thecritical nucleus sizes and the heights of free-energy barriers do notsignificantly depend on the molecular weight of the polymer; however, thenucleation rate decreases with increasing molecular weight. Moreover, ananalysis of the composition of the critical nucleus suggests thatintramolecular growth of the nucleated cluster does not contributesignificantly to crystallisation for this system.

Numerical calculation of free-energy barriers for entangled polymer nucleation