Factors responsible for the aggregation behavior of hydrophobic polyelectrolyte PEA in aqueous solution studied by molecular dynamics simulations

Using explicit atomistic molecular dynamics simulations it is shown that self-association of PEA chains in water occurs in dilute solution in the charge density range 0 < f < 0.7, and beyond f = 0.7 the chains separate out, in agreement with experimental observations. Self-association is driven by inter-chain h-bonding interaction between COOH groups.