Diffusion behavior of polyelectrolytes in dilute solution: coupling effects of hydrodynamic and Coulomb interactions

摘要: The diffusion behavior of polyelectrolytes in dilute salt-free solution is studied through a hybrid mesoscale simulation technique that combines the molecular dynamics method and multiparticle collision approach. To elucidate effects hydrodynamic interactions (HI), we compare results for random solvents. When HI are taken into account, find chain diffusivity decreases initially then increases gradually with increasing strength Coulomb interaction. By contrast, when switched off, electrostatic-dependent shows three distinct regions, plateau approximately constant manifests between two decreasing regions. findings reveal depend on coupling interactions, these can be understood by considering conformational changes chains, counterion condensation, counterions.