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We present a molecular dynamics simulation study of crystal nucleation fromundercooled melts of n-alkanes, and we identify the molecular mechanism ofhomogeneous crystal nucleation under quiescent conditions and under shear flow.We compare results for n-eicosane(C20) and n-pentacontahectane(C150), i.e. onesystem below the entanglement length and one above. Under quiescent conditions,we observe that entanglement does not have an effect on the nucleationmechanism. For both chain lengths, the chains first align and then straightenlocally. Then the local density increases and finally positional ordering setsin. At low shear rates the nucleation mechanism is the same as under quiescentconditions, while at high shear rates the chains align and straighten at thesame time. We report on the effects of shear rate and temperature on thenucleation rates and estimate the critical shear rates, beyond which thenucleation rates increase with the shear rate. We show that the viscosity ofthe system is not affected by the crystalline nuclei.

Crystal nucleation mechanism in melts of short polymer chains under quiescent conditions and under shear flow