Charge Regulation Effects in Nanoparticle Self-Assembly

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Physical Review Letters

سال: 2021

ISSN: ['1079-7114', '0031-9007', '1092-0145']

DOI: https://doi.org/10.1103/physrevlett.126.138003