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

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

Research output: Contribution to journalArticle

45 Citations (Scopus)

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.

Original languageEnglish
Article number204707
JournalJournal of Chemical Physics
Volume123
Issue number20
DOIs
Publication statusPublished - 2005

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Molecular dynamics
Monomers
molecular dynamics
Molecules
Water
Computer simulation
Substrates
simulation
interactions
molecular interactions
tendencies
monomers
water
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction and nanobubble formation. / Koishi, Takahiro; Yasuoka, Kenji; Ebisuzaki, Toshikazu; Yoo, S.; Zeng, X. C.

In: Journal of Chemical Physics, Vol. 123, No. 20, 204707, 2005.

Research output: Contribution to journalArticle

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