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

• Published in: Physical chemistry chemical physics : PCCP 2008-08, Vol.10 (32), p.4754-4764
• Main Authors: Pártay, Lívia B, Horvai, George, Jedlovszky, Pál
• Format: Article
• Language: English
• ISSN: 1463-9076
• DOI: 10.1039/b807299j

The molecular level properties of the liquid/liquid interface between water and CCl(4) 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.