(247e) Conformational and Dynamical Behaviors of Polyelectrolytes Under Spatial and Dielectric Confinement
AIChE Annual Meeting
2019 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Applications of Molecular Modeling to Study Interfacial Phenomena II
Tuesday, November 12, 2019 - 9:15am to 9:30am
Understanding the conformational and dynamic behaviors of polyelectrolytes inside viral capsids and lipid vesicles is crucial for gene delivery and drug loading applications. In this talk, we investigate the collective effects of dielectric mismatch and spatial confinement on the equilibrium behaviors of a coarse-grained model polyelectrolyte with explicit counterions confined in a spherical cavity. We show that surface polarization due to dielectric mismatch between the media inside and outside the cavity strongly influences the equilibrium conformations of the polyelectrolyte. We will also characterize the dynamical behavior of the confined polyelectrolyte at different length scales by analyzing the relaxation times of the Rouse modes in reference to those of the unperturbed counterpart. The roles of confinement volume, surface charge density, electrostatic strength between the monomers and multivalent counterions will be discussed. The findings therein offer insight into the effects of dielectric mismatch, which were often overlooked in many studies on confined polyelectrolytes.