Charge Regulation Effects in Nanoparticle Self-Assembly

T Curk and E Luijten, PHYSICAL REVIEW LETTERS, 126, 138003 (2021).

DOI: 10.1103/PhysRevLett.126.138003

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.

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