Molecular Dynamics Studies of Polyelectrolyte-Polyampholyte Complexes

Polyelectrolytes (PEs) are polymers that contain ionizable groups with either positive or negative charges, while polyampholytes (PAs) are polymers with charged groups that include both positive and negative charges. The study of PEs and PAs interacting with charged chains and surfaces has been extensively researched due to its relevance in fields such as biology, materials science, and soft matter.

The arrangement of PE-PA complexes depends on the charge distribution along the PA chain, with the stabilization of the complexes primarily driven by electrostatic attraction between opposing charges. Empirical studies have shown that the driving force for entropy comes from the reorganization of water molecules surrounding the polymer chains during complexation.

Computer simulations, particularly molecular dynamics (MD) simulations, provide a valuable tool for quantifying the effects of charge sequence on chain configuration and solution properties. Our goal is to use MD simulations to investigate how salt concentrations and charge distribution along PA chains influence the formation of PE-PA complexes.