Institute for Computational Physics
Structure and Dynamics of Polyelectrolyte Multilayers via Atomistic Simulations
Polyelectrolyte Multilayers (PEMs), built by the layer-by-layer technology, have stimulated great interests in the last two decades due to the various potential applications, membrane, encapsulation, etc. Despite the large amount of experimental works, theoretical and computational studies on PEMs are scarce. We investigated the structures and dynamics of PSS/PDADMA PEMs using all-atom molecular dynamics simulations. Good agreement was achieved when comparing our simulation results with experimental findings of conformations of adsorbed PSS chains, surface charge overcompensation and surface coverage in PSS monolayers, and dielectric permittivity of waters, etc.