Crystallization mechanism in melts of short n-alkane chains

摘要

We study crystallization in a model system for eicosane (C20) by means of molecular dynamics simulation and identify the microscopic mechanisms of homogeneous crystal nucleation and growth. For the nucleation process, we observe that chains first align and then straighten. Then the local density increases and finally the monomer units become ordered positionally. The subsequent crystal growth process is characterized by a sliding-in motion of the chains. Chains preferably attach to the crystalline cluster with one end and then move along the stems of already crystallized chains towards their final position. This process is cooperative, i.e., neighboring chains tend to get attached in clusters rather than independently.