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Effective pair potential between charged nanoparticles at high volume fractions.
Guillaume Bareigts1, Christophe Labbez1
1Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Université de Bourgogne Franche-Comté, FR-21000 Dijon, France. christophe.labbez@u-bourgogne.fr.
Physical Chemistry Chemical Physics : PCCP
|January 31, 2017
Summary
This study introduces a new method to calculate effective pair potentials for charged colloidal dispersions. The approach simplifies simulations, accurately describing colloidal structure across various densities and coupling strengths.
Area of Science:
- Physical Chemistry
- Colloid Science
- Computational Physics
Background:
- Simulating charged colloidal dispersions is computationally demanding.
- Existing methods often rely on effective pair potentials (wf), but their determination is complex due to density dependence (ϕ).
Purpose of the Study:
- To develop a robust and accessible method for calculating effective pair potentials (wf) in charged colloidal systems.
- To validate the proposed method using the primitive model and assess its performance across different conditions.
Main Methods:
- Simulating a pair of colloids in a cubic box with periodic boundary conditions.
- Mimicking variations in colloidal density (ϕ) by adjusting counterion concentration and background charge.
- Testing the method within the framework of the primitive model.
Main Results:
- Accurate description of colloidal dispersion structure in both low and high coupling regimes.
- Successful application even at high colloidal densities (ϕ ≈ 30%).
- Demonstrated applicability to popular molecular simulation packages and potential for extension to non-spherical colloids.
Conclusions:
- The proposed simulation method provides an efficient workaround for calculating effective pair potentials in charged colloidal dispersions.
- The technique is versatile, accurate across various regimes, and easily implementable in standard simulation software.
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