Article (Scientific journals)
Crystallization mechanism in melts of short n-alkane chains
Anwar, Muhammad; Turci, Francesco; Schilling, Tanja
2013In Journal of Chemical Physics, 139 (21)
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Abstract :
[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.
Research center :
ULHPC - University of Luxembourg: High Performance Computing
Disciplines :
Physics
Author, co-author :
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
Language :
English
Title :
Crystallization mechanism in melts of short n-alkane chains
Publication date :
04 December 2013
Journal title :
Journal of Chemical Physics
ISSN :
1089-7690
Publisher :
American Institute of Physics, New York, United States - New York
Volume :
139
Issue :
21
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBilu :
since 09 December 2013

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