Characterizing Counterion-Dependent Aggregation of Rhodamine B by Classical Molecular Dynamics Simulations.

ABSTRACT: The aggregation in a solution of charged dyes such as Rhodamine B (RB) is significantly affected by the type of counterion, which can determine the self-assembled structure that in turn modulates the optical properties. RB aggregation can be boosted by hydrophobic and bulky fluorinated tetraphenylborate counterions, such as F5TPB, with the formation of nanoparticles whose fluorescence quantum yield (FQY) is affected by the degree of fluorination. Here, we developed a classical force field (FF) based on the standard generalized Amber parameters that allows modeling the self-assembling process of RB/F5TPB systems in water, consistent with experimental evidence. Namely, the classical MD simulations employing the re-parametrized FF reproduce the formation of nanoparticles in the RB/F5TPB syste

SUBMITTER: Fanciullo G 

PROVIDER: S-EPMC10304572 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature