Molecular dynamics simulation of reorientation of polyethylene chains under a high magnetic field

Abstract The purpose of this investigation is to clarify the dynamical process of reorientation of a polyethylene chains under high magnetic fields. Molecular dynamics (MD) simulations at constant temperature and pressure are carried out to study the reorientation of two polyethylene chains with different configurations. We utilized static homogeneous external magnetic fields of 25 T into the velocity Verlet integration algorithm through a suitable Taylor expansion. Simulations reveal that the gained potential energy through magnetic annealing facilitated the reorganization of the polyethylene chains closer to the direction of the applied magnetic field. The current study offer an alternative explanation for the orientation that was not available through the hydrodynamics continuum approach based on the diamagnetic susceptibilities as the driving force for reorientation. Keywords: High magnetic fieldVelocity VerletOPLSAA force fieldPolymer