Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene

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Jorge, M and Gulaboski, R. and Pereira, C. M. and Cordeiro, M. Natalia D. S. (2006) Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene. Journal of Physical Chemistry B, 110 (25). pp. 12530-12538. ISSN 1520-6106 (https://doi.org/10.1021/jp061301j)

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Abstract

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.

ORCID iDs

Jorge, M ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, Gulaboski, R., Pereira, C. M. and Cordeiro, M. Natalia D. S.;
  • Item type:Article
    ID code:42560
    Dates:
    Date
    Event
    29 June 2006
    Published
    6 June 2006
    Published Online
    Notes:This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry B, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jp061301j.
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 14:44
    Last modified:11 Nov 2024 10:19
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42560
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