Single-chain Dynamics of Linear Polyethylene Liquids under Shear Flow

Molecular dynamics simulations of linear C₇₈H₁₅₈ were conducted to investigate the dynamics of individual chains under shear. The distribution of the end-to-end vector exhibited Gaussian behavior at low shear rates; however, it displayed a bimodal form at high shear rates as rotational motion of the individual chains effectively lowered the vector's magnitude. Correlations between the components of the end-to-end vector revealed multiple time scales associated with the fluid response: the Rouse time, and several that were associated with the deformation and rotational dynamics of the fluid.