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 language | English (US) |
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Article number | 138003 |
Journal | Physical review letters |
Volume | 126 |
Issue number | 13 |
DOIs | |
State | Published - Mar 31 2021 |
ASJC Scopus subject areas
- Physics and Astronomy(all)