Issue 6, 2017

Effective pair potential between charged nanoparticles at high volume fractions

Abstract

Simulations of charged colloidal dispersions are technically challenging. One possible workaround consists in reducing the system to the colloids only, whose interactions are described through an effective pair potential, wf. Still, the determination of wf is difficult mainly because it depends on the colloidal density, ϕ. Here we propose to calculate wf from simulations of a pair of colloids placed in a cubic box with periodic boundary conditions. The variation in ϕ is mimicked by an appropriate change in the concentration of counterions neutralized by an homogeneous background charge. The method is tested at the level of the primitive model. A good description of the structure of the colloidal dispersion is obtained in the low and high coupling regimes, even at high ϕ (≈30%). Furthermore, the method can easily be used in popular molecular simulation program packages and extended to non-spherical objects.

Graphical abstract: Effective pair potential between charged nanoparticles at high volume fractions

Supplementary files

Article information

Article type
Paper
Submitted
24 Nov 2016
Accepted
20 Jan 2017
First published
20 Jan 2017

Phys. Chem. Chem. Phys., 2017,19, 4787-4792

Effective pair potential between charged nanoparticles at high volume fractions

G. Bareigts and C. Labbez, Phys. Chem. Chem. Phys., 2017, 19, 4787 DOI: 10.1039/C6CP08056A

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