Wettability of Primer-Treated Al2O3 Surfaces by Bisphenol A Diglycidyl Ether: Determination of the Mechanism from Molecular Dynamics Simulations and Experiments

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

研究成果: Contribution to journalArticle査読

4 被引用数 (Scopus)

抄録

This study aims to develop a molecular dynamics (MD) simulation procedure to investigate the wettability of primer-treated Al2O3 surfaces by bisphenol A diglycidyl ether (BADGE) and to understand the interaction between the surface and the liquid. The MD simulation results were compared with those obtained by contact angle measurements, time-of-flight secondary ion mass spectrometry (TOF-SIMS), and atomic force microscopy (AFM) and were found to be in agreement with the experimental evaluations. The results obtained from both the MD simulations and the experiments suggest that the configuration of the primers on the surface affect its wettability. In other words, silanes lying flat on the surface, such as mercapto silane, make it easy for BADGE to access any polar functional groups of the silane, thereby leading to a strong interaction and good wettability. For amino silane, although the configuration is similar to that of mercapto silane, its amino groups are bound to the surface owing to their high polarity, which results in a reduced accessibility for BADGE and a relatively poor wettability in comparison with mercapto silane. On the contrary, for silanes that stand up on the surface, including trifluoroalkyl silane, BADGE is hindered from approaching the silanol groups and interacting with them, and the surface shows poor wettability.

本文言語英語
ページ(範囲)4434-4442
ページ数9
ジャーナルJournal of Physical Chemistry B
123
20
DOI
出版ステータス出版済み - 5 23 2019
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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