MOLECULAR MODELING OF POLYMERS - MOLECULAR-DYNAMICS SIMULATION OF THEROTATOR PHASE OF C21H44

Atomistic molecular dynamics simulations were used to study defects wh ich arise in the rotator phase of n-heneicosane (C21H44). Chain-settin g angle trajectories reveal sine-Gordon soliton motion which is in exc ellent agreement with defect motions hypothesized for this class of ma terials. Until now, these nonlinear waves have evaded detection by bot h experiment and simulation. Thus, this work supports the previous ana lytic models and provides a first glimpse into the microscopic details of how these pulses can affect the overall rotation of long chain seg ments in a crystal.