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
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Abstract
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 |
| URI: | https://eprints.ugd.edu.mk/id/eprint/162 |
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