Molecular Dynamics Study of 2-Nitrophenyl Octyl Ether and Nitrobenzene

Jorge, Miguel and Gulaboski, Rubin and Pereira, Carlos M. and Cordeiro, M Natália D S (2006) Molecular Dynamics Study of 2-Nitrophenyl Octyl Ether and Nitrobenzene. The Journal of Physical Chemistry B, 110 (25). pp. 12530-12538. ISSN 1520-6106

[thumbnail of pdf PUBLICATIONS_J Phys Chem 2006-MD NB and NPOE.pdf]
Text pdf PUBLICATIONS_J Phys Chem 2006-MD NB and NPOE.pdf

Download (206kB) | Preview


The pure organic liquids nitrobenzene (NB) and 2-nitrophenyl octyl ether (NPOE) have been studied by
means of molecular dynamics simulations. Both solvents are extremely important in various interfacial
processes, mainly connected with ion transfer taking place across the interface with water. Thermodynamic
(mass density, enthalpy of vaporization, isothermal compressibility, dipole moment) and dynamic (viscosities
and self-diffusion coefficients) properties of both liquids have been calculated and are in very good agreement
with the experimental data. In the case of NB, several potentials have been tested and the obtained results
compared and discussed. In most cases, the OPLS all-atom potential gives results that are in better agreement
with available experimental values. Atomic radial distribution functions, dihedral and angle distributions, as
well as dipole-orientation correlation functions are used to probe the structure and interactions of the bulk
molecules of both organic solvents. These were seen to be very similar in terms of structure and
thermodynamics, but quite distinct in terms of dynamic behavior, with NPOE showing a much slower dynamic
response than NB. A simulation study of the simple Cl- and K+ ions dissolved in both solvents has been also
undertaken, revealing details about the diffusion and solvation mechanisms of these ions. It was found that
in both liquids the positive potassium ion is solvated by the negative end of the molecular dipole, whereas
the negative chloride ion is solvated by the positive end of the dipole.

Item Type: Article
Subjects: Medical and Health Sciences > Basic medicine
Natural sciences > Chemical sciences
Divisions: Faculty of Agriculture
Depositing User: Rubin Gulaboski
Date Deposited: 31 Oct 2012 13:12
Last Modified: 02 Nov 2012 11:13

Actions (login required)

View Item View Item