[en] 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.
Centre de recherche :
ULHPC - University of Luxembourg: High Performance Computing
Disciplines :
Physique
Auteur, co-auteur :
ANWAR, Muhammad ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
TURCI, Francesco ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
SCHILLING, Tanja ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Langue du document :
Anglais
Titre :
Crystallization mechanism in melts of short n-alkane chains
Date de publication/diffusion :
04 décembre 2013
Titre du périodique :
Journal of Chemical Physics
ISSN :
0021-9606
eISSN :
1089-7690
Maison d'édition :
American Institute of Physics, New York, Etats-Unis - New York
