Charge Regulation Effects in Nanoparticle Self-Assembly

Tine Curk, Erik Luijten

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Nanoparticles in solution acquire charge through the 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.

Original languageEnglish (US)
Article number138003
JournalPhysical review letters
Volume126
Issue number13
DOIs
StatePublished - Mar 31 2021

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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