Issue 8, 2004
From the journal:

Physical Chemistry Chemical Physics

Water–carbon interactions III: The influence of surface and fluid impurities

J. H. Walther,a   T. Werder,a   R. L. Jaffe,b   P. Gonnet,a   M. Bergdorf,a   U. Zimmerlia  and  P. Koumoutsakosa  

a Institute of Computational Science, ETH Zürich, CH-8092 Zürich, Switzerland
E-mail: walther@inf.ethz.ch, werder@inf.ethz.ch, gonnetp@inf.ethz.ch, bergdorf@inf.ethz.ch, zimmerli@inf.ethz.ch, petros@inf.ethz.ch

b NASA Ames Research Center, Moffett Field, CA, USA
E-mail: rjaffe@mail.arc.nasa.gov

Abstract

Molecular dynamics simulations are performed to study the influence of surface and fluid impurities on water–carbon interactions. In order to quantify these interactions we consider the canonical problem of wetting of a doped flat graphitic surface by a water system with impurities. As model fluid impurities we consider aqueous solutions of potassium–chloride with molar concentrations up to 1.8 M. Quantum chemistry calculations are performed to derive pair potentials for the ion–graphite interactions. The contact angle is found to decrease weakly with increasing ionic concentration, from 90° at 0 M to 81° at 1.8 M concentration. The influence of solid impurities is found to be more significant. Thus, 10, 15, and 20% coverages of chemisorbed hydrogen result in contact angles of 90°, 74° and 60°, respectively.

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/B312740K
Article type
Paper
Submitted
14 Oct 2003
Accepted
11 Mar 2004
First published
25 Mar 2004

Phys. Chem. Chem. Phys., 2004,6, 1988-1995

Permissions

Request permissions

Water–carbon interactions III: The influence of surface and fluid impurities

J. H. Walther, T. Werder, R. L. Jaffe, P. Gonnet, M. Bergdorf, U. Zimmerli and P. Koumoutsakos, Phys. Chem. Chem. Phys., 2004, 6, 1988 DOI: 10.1039/B312740K

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