Publication detail

Interfacial Water at Hydrophobic and Hydrophilic Surfaces: Depletion versus Adsorption

JANEČEK, J., NETZ, R.R.

Original Title

Type

journal article - other

Language

English

Original Abstract

The structure of the water-solid interface for widely varying surface properties is investigated with Monte Carlo simulations using the SPC/E water model. Of particular interest is the relation between the wetting coefficient as a measure of the hydrophobicity of the substrate and the density depletion close to the solid surface. The substrates are modeled as rigid ordered lattices of sites that interact with water molecules through an orientation-independent Lennard-Jones potential of varying strength. Hydrophilic character is obtained by addition of polar hydroxyl groups on the substrate surface, and the influence of density, spatial distribution, and angular orientation of the polar groups on the interfacial water structure is studied.

Keywords

MOLECULAR-DYNAMICS SIMULATION; INTERMOLECULAR POTENTIAL FUNCTIONS; UNITED-ATOM DESCRIPTION; MONTE-CARLO-SIMULATION; COMPUTER-SIMULATION; PHASE-EQUILIBRIA; HYDRATION FORCES; CONTACT-ANGLE; LIQUID/LIQUID INTERFACES; TRANSFERABLE POTENTIALS

Authors

JANEČEK, J., NETZ, R.R.

RIV year

2007

Released

31. 7. 2007

Publisher

ACS

Location

Washington DC USA

ISBN

0743-7463

Periodical

Langmuir

Year of study

Number

State

United States of America

Pages from

8417

Pages to

8429

Pages count

BibTex

@article{BUT44264,
  author="Jiří {Janeček}",
  title="Interfacial Water at Hydrophobic and Hydrophilic Surfaces: Depletion versus Adsorption",
  journal="Langmuir",
  year="2007",
  volume="23",
  number="16",
  pages="8417--8429",
  issn="0743-7463"
}