論文

査読有り
2007年10月

Molecular simulation of crystallization in n-alkane ultrathin films: Effects of film thickness and substrate attraction

JOURNAL OF CHEMICAL PHYSICS
  • Takashi Yamamoto
  • ,
  • Koji Nozaki
  • ,
  • Aki Yamaguchi
  • ,
  • Naohito Urakami

127
15
開始ページ
1
終了ページ
10
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/1.2781390
出版者・発行元
AMER INST PHYSICS

Crystallization in n-alkane ultrathin films supported by solid substrates is investigated by molecular dynamics simulation. We consider a relatively short n-alkane, undecane C11H24, on a flat substrate of varied degree of attraction. By the use of the united atom model for n-alkane, we reveal several characteristics of the thin film crystallization. It is found that the crystalline films consist of thin crystalline lamellae where chains are either parallel or perpendicular to the substrate. The relative amount of both types of lamellae changes systematically with film thickness, substrate attraction, and crystallization temperature; thicker films on substrates of higher attraction comprise dominant parallel lamellae, while thinner films on substrates of weaker attraction prefer the perpendicular lamellae. A clue to the morphogenesis is suggested to be the marked preference of the chain ends to locate on the free surface and on the effectively repulsive substrate. It is also shown that the perpendicular crystals, both on the free surface and on the solid substrate, have melting points higher than that of the bulk. (C) 2007 American Institute of Physics.

リンク情報
DOI
https://doi.org/10.1063/1.2781390
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000250295900064&DestApp=WOS_CPL
ID情報
  • DOI : 10.1063/1.2781390
  • ISSN : 0021-9606
  • Web of Science ID : WOS:000250295900064

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