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

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

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

Detail(s)

Original languageEnglish
Article number204707
Journal / PublicationJournal of Chemical Physics
Volume123
Issue number20
Publication statusPublished - 2005
Externally publishedYes

Abstract

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. © 2005 American Institute of Physics.

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Citation Format(s)

Large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction and nanobubble formation. / Koishi, Takahiro; Yasuoka, Kenji; Ebisuzaki, Toshikazu et al.
In: Journal of Chemical Physics, Vol. 123, No. 20, 204707, 2005.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review