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

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

doi:10.1039/b926919c

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

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

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

21 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. © 2010 The Royal Society of Chemistry.

Original language	English
Pages (from-to)	185-193
Journal	Faraday Discussions
Volume	146
DOIs	https://doi.org/10.1039/b926919c
Publication status	Published - 2010
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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title = "Molecular dynamics simulations of urea-water binary droplets on flat and pillared hydrophobic surfaces",

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. {\textcopyright} 2010 The Royal Society of Chemistry.",

author = "Takahiro Koishi and Kenji Yasuoka and Zeng, {Xiao Cheng} and Shigenori Fujikawa",

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journal = "Faraday Discussions",

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AU - Koishi, Takahiro

AU - Yasuoka, Kenji

AU - Zeng, Xiao Cheng

AU - Fujikawa, Shigenori

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2010

Y1 - 2010

N2 - 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. © 2010 The Royal Society of Chemistry.

AB - 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. © 2010 The Royal Society of Chemistry.

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DO - 10.1039/b926919c

M3 - RGC 21 - Publication in refereed journal

C2 - 21043422

SN - 1359-6640

VL - 146

SP - 185

EP - 193

JO - Faraday Discussions

JF - Faraday Discussions

ER -

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

Abstract

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