Molecular dynamics simulations of urea-water binary droplets on flat and pillared hydrophobic surfaces

Takahiro Koishi, Kenji Yasuoka, Xiao Cheng Zeng, Shigenori Fujikawa

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

We performed molecular dynamics (MD) simulations to investigate equilibrium behavior of urea-water binary droplets on flat (graphitic) and pillared surfaces. The contact angles as a function of urea concentration on the flat surface are computed. It is found that the contact angle decreases as the urea concentration increases. At the equilibrium state, the urea molecules in the droplet tend to be located near the hydrophobic graphite surface. This behavior is consistent with the denaturing effects of urea in protein solutions. We also performed MD simulations of collision between a urea-water droplet and the pillared surface to examine the tendency for the droplet being in the Cassie state (droplet staying on top of the pillared surface) or in the Wenzel state (droplet staying at the bottom of the pillared surface), at various urea concentrations.

Original languageEnglish
Pages (from-to)185-193
Number of pages9
JournalFaraday Discussions
Volume146
DOIs
Publication statusPublished - 2010

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Molecular Dynamics Simulation
ureas
Urea
Molecular dynamics
molecular dynamics
Water
Computer simulation
water
simulation
Contact angle
Graphite
flat surfaces
tendencies
graphite
proteins
Molecules
collisions
molecules
Proteins

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

Molecular dynamics simulations of urea-water binary droplets on flat and pillared hydrophobic surfaces. / Koishi, Takahiro; Yasuoka, Kenji; Zeng, Xiao Cheng; Fujikawa, Shigenori.

In: Faraday Discussions, Vol. 146, 2010, p. 185-193.

Research output: Contribution to journalArticle

Koishi, Takahiro ; Yasuoka, Kenji ; Zeng, Xiao Cheng ; Fujikawa, Shigenori. / Molecular dynamics simulations of urea-water binary droplets on flat and pillared hydrophobic surfaces. In: Faraday Discussions. 2010 ; Vol. 146. pp. 185-193.
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