Atomistic details of disordering processes in superheated polymethylene crystals

Atomistic details of disordering in superheated polymethylene crystals have been studied using molecular dynamics simulations. Superheating causes a quick development of large‐scale disorder throughout the crystal, including reorientation, translation, and the destruction of crystal symmetry, followed ultimately by surface melting. Crystallization‐centers with hexagonal packing are found in the superheated, unconstrained crystals. On cooling during the simulation, a recrystallization process competes with the disordering resulting in a reorientation of the molecular chains and reorganization of the crystal. “The submitted manuscript has been authored by a contractor of the U.S. Government under contract No. DE‐AC05‐84OR‐21400. Accordingly, the U.S. Government retains a nonexclusive, royalty‐free license to publish or reproduce the published form of this contribution, or allow others to do so, for U.S. Government purposes.”