Molecular Dynamics Studies of Polyelectrolyte-Polyampholyte Complexes

Polyelectrolytes (PEs) refer to polymers containing ionizable groups that are either positively or negatively charged, whereas polyampholytes (PAs) are polymers with charged groups encompassing both positive and negative charges. The investigation of PEs and PAs adhering to charged chains and surfaces has been a subject of comprehensive research over an extended period due to its significance in fields such as biology, materials science, and soft matter exploration.

The arrangement of PE-PA complexes is contingent upon the distribution of charges along the PA chain, and the stabilization of the resulting compounds primarily results from the electrostatic attraction between opposing charges. Empirical observations have established that the driving force behind entropy arises from the reorganization of water molecules surrounding the polymer chains during the process of complexation.

Computer simulations, notably molecular dynamics (MD) simulations, offer a means to quantify the impact of charge sequence on chain configuration and properties of solutions. Our objective is to employ MD simulations in order to delve into the influence of salt concentrations and the charge distribution along PA chains on the development of PE-PA complexes.