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

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

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)9929-9935
Number of pages7
JournalJournal of Physical Chemistry B
Issue number42
Publication statusPublished - Oct 26 2017
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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