Molecular dynamics study of nitrobenzene and 2-nitrophenyloctyl ether saturated with water

Jorge, Miguel and Gulaboski, Rubin and Pereira, Carlos M. and Cordeiro, M Natália D S (2006) Molecular dynamics study of nitrobenzene and 2-nitrophenyloctyl ether saturated with water. Molecular Physics, 104 (22-24). pp. 3627-3634. ISSN 0026-8976

Text pdf PUBLICATIONS_Mol Physic Paper 2007-MD simulation NPOe and NB.pdf

Download (230Kb) | Preview
Official URL:


In this paper, results obtained from molecular dynamics (MD) simulations on the watersaturated organic liquids nitrobenzene (NB) and 2-nitrophenyloctyl ether (NPOE) are presented. Both solvents are extremely important in many areas of chemistry, and they are seen as the most promising successors of n-octanol for ion transfer studies at the liquid–liquid interface. Thermodynamic (mass density, enthalpy of vaporization), structural (radial distribution functions) and dynamic (diffusion coefficients) properties of both liquids have been calculated and compared with those obtained from MD simulations of the corresponding pure (water-free) organic liquids. The relatively polar nature of NB allows for an efficient incorporation of water into the organic liquid, minimizing the impact on the solvent structure and dynamics. NPOE exhibits added hydrophobicity due to the presence of a long aliphatic chain, and this has an effect on its water solvation properties. Steric effects caused by these chains, together with the much slower dynamic response of the solvent, substantially hinder the motion of water and prevent interactions with other water molecules. The different behaviour of these solvents towards water provides a good means for studying the properties of these liquids at the interface with water.

Item Type: Article
Subjects: Medical and Health Sciences > Basic medicine
Natural sciences > Biological sciences
Natural sciences > Chemical sciences
Natural sciences > Physical sciences
Divisions: Faculty of Agriculture
Depositing User: Rubin Gulaboski
Date Deposited: 31 Oct 2012 13:15
Last Modified: 05 Nov 2012 10:45

Actions (login required)

View Item View Item