Large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction and nanobubble formation

Takahiro Koishi, Kenji Yasuoka, Toshikazu Ebisuzaki, S. Yoo, X. C. Zeng

研究成果: Article査読

48 被引用数 (Scopus)

抄録

We performed large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction manifested by the formation of nanobubble between nanometer-sized hydrophobic clusters at constrained equilibrium. Particular attention is placed on the tendency of formation and stability of nanobubbles in between model nanoassemblies which are composed of hydrophobic clusters (or patches) embedded in a hydrophilic substrate. On the basis of physical behavior of nanobubble formation, we observed a change from short-range molecular hydrophobic interaction to midrange nanoscopic interaction when the length scale of hydrophobe approaches to about 1 nm. We investigated the behavior of nanobubble formation with several different patterns of nonpolar-site distribution on the nanoassemblies but always keeping a constant ratio of nonpolar to polar monomer sites. Dynamical properties of confined water molecules in between nanoassemblies are also calculated.

本文言語English
論文番号204707
ジャーナルJournal of Chemical Physics
123
20
DOI
出版ステータスPublished - 2005

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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