Molecular Dynamics Simulation of Crystallization under Quiescent and Shearing Conditions

We report molecular dynamics simulation of crystallization of model alkane systems conducted under constant pressure conditions. We studied n-eicosane (C20H42) and n-Hexacontane (C60H122) both under quiescent and steady shear conditions and monitored their crystallization dynamics. We have compared an order parameter used in the simulations against one analogous to that used in dilatometry experiments. For both alkanes applying steady shearing significantly speeds up the crystallization process. The crystallization kinetics follows that of Avrami and we have calculated Avrami growth function and exponent for many cases. The Avrami exponent calculated using our order parameter for defining degree of crystallinity, agrees well with that obtained in the experiments.