Local Dynamics of Polyethylene and its Oligomers: A Molecular Dynamics Interpretation of the Incoherent Dynamic Structure Factor

We present a detailed study of the local dynamics of short polyethylene (PE) chains using molecular dynamics (MD) simulations and quasi-elastic neutron scattering (QENS) data. QENS measurements were carried out on two samples having different chain lengths: C44H90 and PE2K (Mw = 2150 g/mol). The incoherent dynamic structure factors obtained from experiments at T= 450 K and MD simulations carried out at the same temperature are compared in the range 0.5