Crystallization mechanism in melts of short n-alkane chains

Muhammad Anwar, Francesco Turci, Tanja Schilling

Research output: Contribution to journalArticle (Academic Journal)peer-review

41 Citations (Scopus)
241 Downloads (Pure)

Abstract

We study crystallization in a model system for eicosane (C20) by means of molecular dynamics simulation and we 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.
Original languageEnglish
Article number214904
Number of pages5
JournalJournal of Chemical Physics
Volume139
Early online date4 Dec 2013
DOIs
Publication statusPublished - 7 Dec 2013

Keywords

  • cond-mat.soft
  • cond-mat.stat-mech
  • physics.comp-ph

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