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Issue 33, 2017
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The role of curvature effects in liquid–liquid extraction: assessing organic phase mesoscopic properties from MD simulations

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Abstract

The bending rigidity of small reverse aggregates involved in liquid–liquid extraction processes has been investigated by molecular dynamics simulations. Simulations of a common extractant (DMDOHEMA) with four hydrophobic chains in explicit solvent (n-heptane) and in vacuum have been performed to determine the effect of solvent penetration on film stiffness. Elastic film bending energy that is needed for mesoscopic modelling of transfer of species between complex fluids is harmonic in terms of curvature (Helfrich formalism) and the packing parameter only if the solvent is explicitly taken into account. In terms of the packing parameter of the real molecular film constituting the reverse water in oil aggregates and taking into account molecular volume, area and film thickness (that is in agreement with Tanford's model), the bending rigidity is calculated to be about 16 kBT per extractant molecule (about 40 kJ mol−1), which is smaller than the free energy of transfer from an isolated “monomer” molecule to a weak aggregate, but of the order of magnitude of the free energy of transfer used in liquid–liquid extraction processes.

Graphical abstract: The role of curvature effects in liquid–liquid extraction: assessing organic phase mesoscopic properties from MD simulations

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Publication details

The article was received on 12 Apr 2017, accepted on 17 Jul 2017 and first published on 18 Jul 2017


Article type: Paper
DOI: 10.1039/C7SM00733G
Citation: Soft Matter, 2017,13, 5518-5526
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    The role of curvature effects in liquid–liquid extraction: assessing organic phase mesoscopic properties from MD simulations

    M. Duvail, S. van Damme, P. Guilbaud, Y. Chen, T. Zemb and J. Dufrêche, Soft Matter, 2017, 13, 5518
    DOI: 10.1039/C7SM00733G

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