Wettability of Al2O3 Surface by Organic Molecules: Insights from Molecular Dynamics Simulation

Yoshitake Suganuma, Satoru Yamamoto, Tomoyuki Kinjo, Takuya Mitsuoka, Kazuhiko Umemoto

研究成果: Contribution to journalArticle査読

8 被引用数 (Scopus)

抄録

We use molecular dynamics (MD) simulations to investigate the wettability of Al2O3 (0001) by organic molecules. Diffusion coefficients estimated for organic molecules are clearly correlated with the contact angles observed experimentally. The results of the MD simulations suggest that molecular flexibility influences wettability. In other words, wettability owing to flexible molecules, such as an epoxy tridecamer, improves with increasing temperature because the interaction between the droplet and the surface increases due to changes in molecular conformation. Conversely, for phenylene sulfide tetramer, wettability does not change with temperature because of the molecular rigidity. In addition, for epoxy monomers, we analyze the different molecular structures responsible for modifying the droplet-surface interaction. For hydrogens in aromatic rings and in methyl groups, the interaction with the surface clearly decreases with increasing temperature. [Figure presented]

本文言語英語
ページ(範囲)9929-9935
ページ数7
ジャーナルJournal of Physical Chemistry B
121
42
DOI
出版ステータス出版済み - 10 26 2017
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理化学および理論化学
  • 表面、皮膜および薄膜
  • 材料化学

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