Issue 32, 2008
From the journal:

Physical Chemistry Chemical Physics

Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl4 system

Lívia B. Pártay,a   George Horvaibc  and  Pál Jedlovszky*ab  

* Corresponding authors

a Laboratory of Interfaces and Nanosize Systems, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter stny. 1/a, Budapest, Hungary
E-mail: pali@chem.elte.hu

b HAS Research Group of Technical Analytical Chemistry, Szt. Gellért tér 4, Budapest, Hungary

c Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szt. Gellért tér 4, Budapest, Hungary

Abstract

The molecular level properties of the liquid/liquid interface between water and CCl4 are analysed in detail on the basis of molecular dynamics computer simulation. This analysis requires a full list of the molecules that are right at the interface in both phases. Such a list can be provided by the novel method for identifying truly interfacial molecules (ITIM). The full list of the truly interfacial molecules various properties (e.g., width, molecular level roughness) of the interface can be meaningfully analysed. The residence time of the molecules at the interface, the percolation of the water molecules at the interfacial layer as well as in the second layer beneath the surface, the preferred orientations of the interfacial water molecules and the dependence of these orientational preferences on the local curvature of the interface are also analysed and discussed in detail.

Graphical abstract: Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl4 system

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Article information

DOI
https://doi.org/10.1039/B807299J
Article type
Paper
Submitted
29 Apr 2008
Accepted
20 Jun 2008
First published
09 Jul 2008

Phys. Chem. Chem. Phys., 2008,10, 4754-4764

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Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl4 system

L. B. Pártay, G. Horvai and P. Jedlovszky, Phys. Chem. Chem. Phys., 2008, 10, 4754 DOI: 10.1039/B807299J

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