Charge-regulation effects in nanoparticle self-assembly

Abstract

Nanoparticles in solution acquire charge through dissociation or association of surface groups. Thus, a proper description of their electrostatic interactions requires the use of charge-regulating boundary conditions rather than the commonly employed constant-charge approximation. We implement a hybrid Monte Carlo/Molecular Dynamics scheme that dynamically adjusts the charges of individual surface groups of objects while evolving their trajectories. Charge-regulation effects are shown to qualitatively change self-assembled structures due to global charge redistribution, stabilizing asymmetric constructs. We delineate under which conditions the conventional constant-charge approximation may be employed and clarify the interplay between charge regulation and dielectric polarization.

arXiv comment5 pages

References in corpus (6)

• Dielectric effects in the self-assembly of binary colloidal aggregates
• Efficient and accurate simulation of dynamic dielectric objects
• Charge regulation: a generalized boundary condition?
• Charge Regulation of Colloidal Particles: Theory and Simulations
• Charge regulation radically modifies electrostatics in membrane stacks
• Accurate and Efficient Numerical Simulation of Dielectrically Anisotropic Particles

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• Counterion-controlled phase equilibria in a charge-regulated polymer solution
• Thermodynamics of Charge Regulation Near Surface Neutrality
• Charge fluctuations in charge regulated systems: dependence on statistical ensemble
• Charge Regulation Effect on Nanoparticles Interaction Mediated by Polyelectrolyte
• Transformable Super-Isostatic Crystals Self-Assembled from Segment Colloidal Rods