Dynamics of twist point defects with stretching in a polymer crystal

A molecular-dynamics simulation of the behavior of a twist point defect with stretching in a chain of an equilibrium polymer crystal ("united" atoms approximation for polyethylene) is performed for immobile and mobile neighboring chains. It is shown that such a defect in a cold polymer crystal possesses soliton-type mobility. The upper limit of the spectrum of soliton velocities is found, and it is the same for both cases. The maximum possible velocity of defects is three times lower than the theoretical limit of the spectrum (which is equal to the velocity of "torsional" sound in an isolated chain). An explanation of the reason for this discrepancy is proposed: because of the interaction of two "degrees of freedom" of the defect (twisting and stretching) the energy of a nonlinear wave is dissipated in the linear modes of the system, which results in effective friction whose magnitude depends strongly on the velocity of the defect. The "boundary of the spectrum of soliton velocities" determines the transition between regimes of strong and weak braking of defects. (C) 2000 MAIK "Nauka/ Interperiodica".