Volume 146, 2010
From the journal:

Faraday Discussions

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

Takahiro Koishi,*a   Kenji Yasuoka,b   Xiao Cheng Zengc  and  Shigenori Fujikawad  

* Corresponding authors

a Department of Applied Physics, University of Fukui, 3-9-1 Bunkyo, Fukui, Japan

b Department of Mechanical Engineering, Keio University, Yokohama, Japan

c Department of Chemistry, University of Nebraska, Lincoln, Nebraska, USA

d Nanostructure Research Laboratory, RIKEN, Wako, Saitama, Japan

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.

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/B926919C
Article type
Paper
Submitted
22 Dec 2009
Accepted
10 Feb 2010
First published
16 Jun 2010

Faraday Discuss., 2010,146, 185-193

Permissions

Request permissions

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

T. Koishi, K. Yasuoka, X. C. Zeng and S. Fujikawa, Faraday Discuss., 2010, 146, 185 DOI: 10.1039/B926919C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements